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  1. Quantum Field Theory & Gravity

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    begin? What is its large scale structure and evolution? How can gravity be unified with quantum mechanics and the Standard Model? Quantum Field Theory, Gravity & Cosmology There...

  2. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

    SciTech Connect (OSTI)

    Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.

    2014-10-01

    We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.

  3. Quantum Field Theory & Gravity

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum Field Theory & Gravity Quantum Field Theory & Gravity Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email Quantum Field Theory and Gravity at Los Alamos The HEP effort at Los Alamos in this area is actively pursing a number of questions in this area. What is the final state of complete gravitational collapse? What happens at the event horizon? What is dark energy? How did the

  4. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.

    2014-10-01

    We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, amore » finding in stark contrast to DAC data.« less

  5. Quantum Dots: Theory

    SciTech Connect (OSTI)

    Vukmirovic, Nenad; Wang, Lin-Wang

    2009-11-10

    This review covers the description of the methodologies typically used for the calculation of the electronic structure of self-assembled and colloidal quantum dots. These are illustrated by the results of their application to a selected set of physical effects in quantum dots.

  6. Ions in solution: Density corrected density functional theory (DC-DFT)

    SciTech Connect (OSTI)

    Kim, Min-Cheol; Sim, Eunji; Burke, Kieron

    2014-05-14

    Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of HOCl{sup ?} and HOH{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

  7. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

    SciTech Connect (OSTI)

    Escudero, Daniel E-mail: thiel@kofo.mpg.de; Thiel, Walter E-mail: thiel@kofo.mpg.de

    2014-05-21

    We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF{sub 6} complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO{sub 4}{sup ?}, Cr(CO){sub 6}, [Fe(CN){sub 6}]{sup 4?}, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.

  8. Microscopic theory of quantum anomalous Hall effect in graphene...

    Office of Scientific and Technical Information (OSTI)

    Microscopic theory of quantum anomalous Hall effect in graphene Citation Details In-Document Search Title: Microscopic theory of quantum anomalous Hall effect in graphene Authors: ...

  9. Quantum simulation of quantum field theory using continuous variables

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Marshall, Kevin; Pooser, Raphael C.; Siopsis, George; Weedbrook, Christian

    2015-12-14

    Much progress has been made in the field of quantum computing using continuous variables over the last couple of years. This includes the generation of extremely large entangled cluster states (10,000 modes, in fact) as well as a fault tolerant architecture. This has lead to the point that continuous-variable quantum computing can indeed be thought of as a viable alternative for universal quantum computing. With that in mind, we present a new algorithm for continuous-variable quantum computers which gives an exponential speedup over the best known classical methods. Specifically, this relates to efficiently calculating the scattering amplitudes in scalar bosonicmore » quantum field theory, a problem that is known to be hard using a classical computer. Thus, we give an experimental implementation based on cluster states that is feasible with today's technology.« less

  10. MiniDFT

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    MiniDFT MiniDFT Description MiniDFT is a plane-wave density functional theory (DFT) mini-app for modeling materials. Given an set of atomic coordinates and pseudopotentials, MiniDFT computes self-consistent solutions of the Kohn-Sham equations using either the LDA or PBE exchange-correlation functionals. For each iteration of the self-consistent field cycle, the Fock matrix is constructed and then diagonalized. To build the Fock matrix, Fast Fourier Transforms are used to transform orbitals from

  11. MiniDFT

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    MiniDFT MiniDFT Description MiniDFT is a plane-wave denstity functional theory (DFT) mini-app for modeling materials. Given an set of atomic coordinates and pseudopotentials, MiniDFT computes self-consistent solutions of the Kohn-Sham equations using either the LDA or PBE exchange-correlation functionals. For each iteration of the self-consistent field cycle, the Fock matrix is constructed and then diagonalized. To build the Fock matrix, Fast Fourier Transforms are used to tranform orbitals from

  12. From Entropic Dynamics to Quantum Theory

    SciTech Connect (OSTI)

    Caticha, Ariel

    2009-12-08

    Non-relativistic quantum theory is derived from information codified into an appropriate statistical model. The basic assumption is that there is an irreducible uncertainty in the location of particles so that the configuration space is a statistical manifold. The dynamics then follows from a principle of inference, the method of Maximum Entropy. The concept of time is introduced as a convenient way to keep track of change. The resulting theory resembles both Nelson's stochastic mechanics and general relativity. The statistical manifold is a dynamical entity: its geometry determines the evolution of the probability distribution which, in its turn, reacts back and determines the evolution of the geometry. There is a new quantum version of the equivalence principle: 'osmotic' mass equals inertial mass. Mass and the phase of the wave function are explained as features of purely statistical origin.

  13. Maxwell-Garnett effective medium theory: Quantum nonlocal effects

    SciTech Connect (OSTI)

    Moradi, Afshin

    2015-04-15

    We develop the Maxwell-Garnett theory for the effective medium approximation of composite materials with metallic nanoparticles by taking into account the quantum spatial dispersion effects in dielectric response of nanoparticles. We derive a quantum nonlocal generalization of the standard Maxwell-Garnett formula, by means the linearized quantum hydrodynamic theory in conjunction with the Poisson equation as well as the appropriate additional quantum boundary conditions.

  14. Driven Morse oscillator: Classical chaos, quantum theory, and photodissociation

    SciTech Connect (OSTI)

    Goggin, M.E.; Milonni, P.W.

    1988-02-01

    We compare the classical and quantum theories of a Morse oscillator driven by a sinusoidal field, focusing attention on multiple-photon excitation and dissociation. In both the classical and quantum theories the threshold field strength for dissociation may be estimated fairly accurately on the basis of classical resonance overlap, and the classical and quantum results for the threshold are in good agreement except near higher-order classical resonances and quantum multiphoton resonances. We discuss the possibility of ''quantum chaos'' in such driven molecular systems and use the Morse oscillator to test the manifestations of classical resonance overlap suggested semiclassically.

  15. Optimal quantum control in nanostructures: Theory and application to a

    Office of Scientific and Technical Information (OSTI)

    generic three-level system (Journal Article) | SciTech Connect Optimal quantum control in nanostructures: Theory and application to a generic three-level system Citation Details In-Document Search Title: Optimal quantum control in nanostructures: Theory and application to a generic three-level system Coherent carrier control in quantum nanostructures is studied within the framework of optimal control. We develop a general solution scheme for the optimization of an external control (e.g.,

  16. Renormalized linear kinetic theory as derived from quantum field theory: A

    Office of Scientific and Technical Information (OSTI)

    novel diagrammatic method for computing transport coefficients (Journal Article) | SciTech Connect Renormalized linear kinetic theory as derived from quantum field theory: A novel diagrammatic method for computing transport coefficients Citation Details In-Document Search Title: Renormalized linear kinetic theory as derived from quantum field theory: A novel diagrammatic method for computing transport coefficients We propose a novel diagrammatic method for computing transport coefficients in

  17. Statistical theory of Coulomb blockade oscillations: Quantum chaos in quantum dots

    SciTech Connect (OSTI)

    Jalabert, R.A.; Stone, A.D.; Alhassid, Y. (Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, Connecticut 06511 (United States))

    1992-06-08

    We develop a statistical theory of the amplitude of Coulomb blockade oscillations in semiconductor quantum dots based on the hypothesis that chaotic dynamics in the dot potential leads to behavior described by random-matrix theory. Breaking time-reversal symmetry is predicted to cause an experimentally observable change in the distribution of amplitudes. The theory is tested numerically and good agreement is found.

  18. Quantum Theory for Cold Avalanche Ionization in Solids

    SciTech Connect (OSTI)

    Deng, H. X.; Zu, X. T.; Xiang, X.; Sun, K.

    2010-09-10

    A theory of photon-assisted impact ionization in solids is presented. Our theory makes a quantum description of the new impact ionization--cold avalanche ionization recently reported by P. P. Rajeev, M. Gertsvolf, P. B. Corkum, and D. M. Rayner [Phys. Rev. Lett. 102, 083001 (2009)]. The present theory agrees with the experiments and can be reduced to the traditional impact ionization expression in the absence of a laser.

  19. Theory Of Alkyl Terminated Silicon Quantum Dots

    SciTech Connect (OSTI)

    Reboredo, F; Galli, G

    2004-08-19

    We have carried out a series of ab-initio calculations to investigate changes in the optical properties of Si quantum dots as a function of surface passivation. In particular, we have compared hydrogen passivated dots with those having alkyl groups at the surface. We find that, while on clusters with reconstructed surfaces a complete alkyl passivation is possible, steric repulsion prevents full passivation of Si dots with unreconstructed surfaces. In addition, our calculations show that steric repulsion may have a dominant effect in determining the surface structure, and eventually the stability of alkyl passivated clusters, with results dependent on the length of the carbon chain. Alkyl passivation weakly affects optical gaps of silicon quantum dots, while it substantially decreases ionization potentials and electron affinities and affect their excited state properties. On the basis of our results we propose that alkyl terminated quantum dots may be size selected taking advantage of the change in ionization potential as a function of the cluster size.

  20. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

    SciTech Connect (OSTI)

    Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom

    2014-05-14

    We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (?) of Hartree-Fock exchange ranging from ? = 0 to ? = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.

  1. Quantum theory and Einstein's general relativity

    SciTech Connect (OSTI)

    v. Borzeszkowski, H.; Treder, H.

    1982-11-01

    We dicusss the meaning and prove the accordance of general relativity, wave mechanics, and the quantization of Einstein's gravitation equations themselves. Firstly, we have the problem of the influence of gravitational fields on the de Broglie waves, which influence is in accordance with Einstein's weak principle of equivalence and the limitation of measurements given by Heisenberg's uncertainty relations. Secondly, the quantization of the gravitational fields is a ''quantization of geometry.'' However, classical and quantum gravitation have the same physical meaning according to limitations of measurements given by Einstein's strong principle of equivalence and the Heisenberg uncertainties for the mechanics of test bodies.

  2. Open quantum systems and random matrix theory

    SciTech Connect (OSTI)

    Mulhall, Declan

    2014-10-15

    A simple model for open quantum systems is analyzed with RMT. The system is coupled to the continuum in a minimal way. In this paper we see the effect of opening the system on the level statistics, in particular the level spacing, width distribution and ?{sub 3}(L) statistic are examined as a function of the strength of this coupling. The usual super-radiant state is observed, and it is seen that as it is formed, the level spacing and ?{sub 3}(L) statistic exhibit the signatures of missed levels.

  3. Category of trees in representation theory of quantum algebras

    SciTech Connect (OSTI)

    Moskaliuk, N. M.; Moskaliuk, S. S.

    2013-10-15

    New applications of categorical methods are connected with new additional structures on categories. One of such structures in representation theory of quantum algebras, the category of Kuznetsov-Smorodinsky-Vilenkin-Smirnov (KSVS) trees, is constructed, whose objects are finite rooted KSVS trees and morphisms generated by the transition from a KSVS tree to another one.

  4. Quantum tomography meets dynamical systems and bifurcations theory

    SciTech Connect (OSTI)

    Goyeneche, D.; Torre, A. C. de la

    2014-06-01

    A powerful tool for studying geometrical problems in Hilbert spaces is developed. We demonstrate the convergence and robustness of our method in every dimension by considering dynamical systems theory. This method provides numerical solutions to hard problems involving many coupled nonlinear equations in low and high dimensions (e.g., quantum tomography problem, existence and classification of Pauli partners, mutually unbiased bases, complex Hadamard matrices, equiangular tight frames, etc.). Additionally, this tool can be used to find analytical solutions and also to implicitly prove the existence of solutions. Here, we develop the theory for the quantum pure state tomography problem in finite dimensions but this approach is straightforwardly extended to the rest of the problems. We prove that solutions are always attractive fixed points of a nonlinear operator explicitly given. As an application, we show that the statistics collected from three random orthonormal bases is enough to reconstruct pure states from experimental (noisy) data in every dimension d ? 32.

  5. Two-dimensional lattice gauge theories with superconducting quantum circuits

    SciTech Connect (OSTI)

    Marcos, D.; Widmer, P.; Rico, E.; Hafezi, M.; Rabl, P.; Wiese, U.-J.; Zoller, P.

    2014-12-15

    A quantum simulator of U(1) lattice gauge theories can be implemented with superconducting circuits. This allows the investigation of confined and deconfined phases in quantum link models, and of valence bond solid and spin liquid phases in quantum dimer models. Fractionalized confining strings and the real-time dynamics of quantum phase transitions are accessible as well. Here we show how state-of-the-art superconducting technology allows us to simulate these phenomena in relatively small circuit lattices. By exploiting the strong non-linear couplings between quantized excitations emerging when superconducting qubits are coupled, we show how to engineer gauge invariant Hamiltonians, including ring-exchange and four-body Ising interactions. We demonstrate that, despite decoherence and disorder effects, minimal circuit instances allow us to investigate properties such as the dynamics of electric flux strings, signaling confinement in gauge invariant field theories. The experimental realization of these models in larger superconducting circuits could address open questions beyond current computational capability.

  6. Nonlocal microscopic theory of quantum friction between parallel metallic slabs

    SciTech Connect (OSTI)

    Despoja, Vito

    2011-05-15

    We present a new derivation of the friction force between two metallic slabs moving with constant relative parallel velocity, based on T=0 quantum-field theory formalism. By including a fully nonlocal description of dynamically screened electron fluctuations in the slab, and avoiding the usual matching-condition procedure, we generalize previous expressions for the friction force, to which our results reduce in the local limit. Analyzing the friction force calculated in the two local models and in the nonlocal theory, we show that for physically relevant velocities local theories using the plasmon and Drude models of dielectric response are inappropriate to describe friction, which is due to excitation of low-energy electron-hole pairs, which are properly included in nonlocal theory. We also show that inclusion of dissipation in the nonlocal electronic response has negligible influence on friction.

  7. Multi-time wave functions for quantum field theory

    SciTech Connect (OSTI)

    Petrat, Sren; Tumulka, Roderich

    2014-06-15

    Multi-time wave functions such as ?(t{sub 1},x{sub 1},,t{sub N},x{sub N}) have one time variable t{sub j} for each particle. This type of wave function arises as a relativistic generalization of the wave function ?(t,x{sub 1},,x{sub N}) of non-relativistic quantum mechanics. We show here how a quantum field theory can be formulated in terms of multi-time wave functions. We mainly consider a particular quantum field theory that features particle creation and annihilation. Starting from the particleposition representation of state vectors in Fock space, we introduce multi-time wave functions with a variable number of time variables, set up multi-time evolution equations, and show that they are consistent. Moreover, we discuss the relation of the multi-time wave function to two other representations, the TomonagaSchwinger representation and the Heisenberg picture in terms of operator-valued fields on spacetime. In a certain sense and under natural assumptions, we find that all three representations are equivalent; yet, we point out that the multi-time formulation has several technical and conceptual advantages. -- Highlights: Multi-time wave functions are manifestly Lorentz-covariant objects. We develop consistent multi-time equations with interaction for quantum field theory. We discuss in detail a particular model with particle creation and annihilation. We show how multi-time wave functions are related to the TomonagaSchwinger approach. We show that they have a simple representation in terms of operator valued fields.

  8. Resonant Perturbation Theory of Decoherence and Relaxation of Quantum Bits

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Merkli, M.; Berman, G. P.; Sigal, I. M.

    2010-01-01

    We describe our recenmore » t results on the resonant perturbation theory of decoherence and relaxation for quantum systems with many qubits. The approach represents a rigorous analysis of the phenomenon of decoherence and relaxation for general N -level systems coupled to reservoirs of bosonic fields. We derive a representation of the reduced dynamics valid for all times t ≥ 0 and for small but fixed interaction strength. Our approach does not involve master equation approximations and applies to a wide variety of systems which are not explicitly solvable.« less

  9. Matter-enhanced transition probabilities in quantum field theory

    SciTech Connect (OSTI)

    Ishikawa, Kenzo Tobita, Yutaka

    2014-05-15

    The relativistic quantum field theory is the unique theory that combines the relativity and quantum theory and is invariant under the Poincar transformation. The ground state, vacuum, is singlet and one particle states are transformed as elements of irreducible representation of the group. The covariant one particles are momentum eigenstates expressed by plane waves and extended in space. Although the S-matrix defined with initial and final states of these states hold the symmetries and are applied to isolated states, out-going states for the amplitude of the event that they are detected at a finite-time interval T in experiments are expressed by microscopic states that they interact with, and are surrounded by matters in detectors and are not plane waves. These matter-induced effects modify the probabilities observed in realistic situations. The transition amplitudes and probabilities of the events are studied with the S-matrix, S[T], that satisfies the boundary condition at T. Using S[T], the finite-size corrections of the form of 1/T are found. The corrections to Fermis golden rule become larger than the original values in some situations for light particles. They break Lorentz invariance even in high energy region of short de Broglie wave lengths. -- Highlights: S-matrix S[T] for the finite-time interval in relativistic field theory. S[T] satisfies the boundary condition and gives correction of 1/T . The large corrections for light particles breaks Lorentz invariance. The corrections have implications to neutrino experiments.

  10. Ordinary versus PT-symmetric Φ³ quantum field theory

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bender, Carl M.; Branchina, Vincenzo; Messina, Emanuele

    2012-04-02

    A quantum-mechanical theory is PT-symmetric if it is described by a Hamiltonian that commutes with PT, where the operator P performs space reflection and the operator T performs time reversal. A PT-symmetric Hamiltonian often has a parametric region of unbroken PT symmetry in which the energy eigenvalues are all real. There may also be a region of broken PT symmetry in which some of the eigenvalues are complex. These regions are separated by a phase transition that has been repeatedly observed in laboratory experiments. This paper focuses on the properties of a PT-symmetric igΦ³ quantum field theory. This quantum fieldmore » theory is the analog of the PT-symmetric quantum-mechanical theory described by the Hamiltonian H=p²+ix³, whose eigenvalues have been rigorously shown to be all real. This paper compares the renormalization group properties of a conventional Hermitian gΦ³ quantum field theory with those of the PT-symmetric igΦ³ quantum field theory. It is shown that while the conventional gΦ³ theory in d=6 dimensions is asymptotically free, the igΦ³ theory is like a gΦ⁴ theory in d=4 dimensions; it is energetically stable, perturbatively renormalizable, and trivial.« less

  11. Ordinary versus PT-symmetric Φ³ quantum field theory

    SciTech Connect (OSTI)

    Bender, Carl M.; Branchina, Vincenzo; Messina, Emanuele

    2012-04-02

    A quantum-mechanical theory is PT-symmetric if it is described by a Hamiltonian that commutes with PT, where the operator P performs space reflection and the operator T performs time reversal. A PT-symmetric Hamiltonian often has a parametric region of unbroken PT symmetry in which the energy eigenvalues are all real. There may also be a region of broken PT symmetry in which some of the eigenvalues are complex. These regions are separated by a phase transition that has been repeatedly observed in laboratory experiments. This paper focuses on the properties of a PT-symmetric igΦ³ quantum field theory. This quantum field theory is the analog of the PT-symmetric quantum-mechanical theory described by the Hamiltonian H=p²+ix³, whose eigenvalues have been rigorously shown to be all real. This paper compares the renormalization group properties of a conventional Hermitian gΦ³ quantum field theory with those of the PT-symmetric igΦ³ quantum field theory. It is shown that while the conventional gΦ³ theory in d=6 dimensions is asymptotically free, the igΦ³ theory is like a gΦ⁴ theory in d=4 dimensions; it is energetically stable, perturbatively renormalizable, and trivial.

  12. Theory of the nucleus as applied to quantum chaos

    SciTech Connect (OSTI)

    Bunakov, V. E., E-mail: bunakov@VB13190.spb.edu [St. Petersburg State University, Petersburg Nuclear Physics Institute, National Research Center Kurchatov Institute (Russian Federation)

    2014-12-15

    A critical analysis of the present-day concept of chaos in quantum systems as nothing but a quantum signature of chaos in classical mechanics is given. It is proposed to specify a regular versus a chaotic behavior on the basis of symmetries of the system being considered and global integrals of motion that are associated with these symmetries in accordance with the Liouville-Arnold theorem rather than on the basis of the concept of Lyapunovs instability of trajectories. Numerical criteria of quantum chaos that follow from the proposed concept are analyzed.

  13. Quantum confinement in Si and Ge nanostructures: Theory and experiment

    SciTech Connect (OSTI)

    Barbagiovanni, Eric G.; Lockwood, David J.; Simpson, Peter J.; Goncharova, Lyudmila V.

    2014-03-15

    The role of quantum confinement (QC) in Si and Ge nanostructures (NSs) including quantum dots, quantum wires, and quantum wells is assessed under a wide variety of fabrication methods in terms of both their structural and optical properties. Structural properties include interface states, defect states in a matrix material, and stress, all of which alter the electronic states and hence the measured optical properties. We demonstrate how variations in the fabrication method lead to differences in the NS properties, where the most relevant parameters for each type of fabrication method are highlighted. Si embedded in, or layered between, SiO{sub 2}, and the role of the sub-oxide interface states embodies much of the discussion. Other matrix materials include Si{sub 3}N{sub 4} and Al{sub 2}O{sub 3}. Si NSs exhibit a complicated optical spectrum, because the coupling between the interface states and the confined carriers manifests with varying magnitude depending on the dimension of confinement. Ge NSs do not produce well-defined luminescence due to confined carriers, because of the strong influence from oxygen vacancy defect states. Variations in Si and Ge NS properties are considered in terms of different theoretical models of QC (effective mass approximation, tight binding method, and pseudopotential method). For each theoretical model, we discuss the treatment of the relevant experimental parameters.

  14. Time-reversal symmetry breaking and the field theory of quantum chaos

    SciTech Connect (OSTI)

    Simons, B.D. [Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE (United Kingdom)] [Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE (United Kingdom); Agam, O. [NEC Research Institute, 4 Independence Way, Princeton, New Jersey 08540 (United States)] [NEC Research Institute, 4 Independence Way, Princeton, New Jersey 08540 (United States); Andreev, A.V. [Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States)] [Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States)

    1997-04-01

    Recent studies have shown that the quantum statistical properties of systems which are chaotic in their classical limit can be expressed in terms of an effective field theory. Within this description, spectral properties are determined by low energy relaxation modes of the classical evolution operator. It is in the interaction of these modes that quantum interference effects are encoded. In this paper we review this general approach and discuss how the theory is modified to account for time-reversal symmetry breaking. To keep our discussion general, we will also briefly describe how the theory is modified by the presence of an additional discrete symmetry such as inversion. Throughout, parallels are drawn between quantum chaotic systems and the properties of weakly disordered conductors. {copyright} {ital 1997 American Institute of Physics.}

  15. Microscopic model versus systematic low-energy effective field theory for a doped quantum ferromagnet

    SciTech Connect (OSTI)

    Gerber, U.; Wiese, U.-J.; Hofmann, C. P.; Kaempfer, F.

    2010-02-01

    We consider a microscopic model for a doped quantum ferromagnet as a test case for the systematic low-energy effective field theory for magnons and holes, which is constructed in complete analogy to the case of quantum antiferromagnets. In contrast to antiferromagnets, for which the effective field theory approach can be tested only numerically, in the ferromagnetic case, both the microscopic and the effective theory can be solved analytically. In this way, the low-energy parameters of the effective theory are determined exactly by matching to the underlying microscopic model. The low-energy behavior at half-filling as well as in the single- and two-hole sectors is described exactly by the systematic low-energy effective field theory. In particular, for weakly bound two-hole states the effective field theory even works beyond perturbation theory. This lends strong support to the quantitative success of the systematic low-energy effective field theory method not only in the ferromagnetic but also in the physically most interesting antiferromagnetic case.

  16. Symplectic quantum mechanics and Chern-Simons gauge theory. I

    SciTech Connect (OSTI)

    Jeffrey, Lisa C.

    2013-05-15

    In this article we describe the relation between the Chern-Simons gauge theory partition function and the partition function defined using the symplectic action functional as the Lagrangian. We show that the partition functions obtained using these two Lagrangians agree, and we identify the semiclassical formula for the partition function defined using the symplectic action functional.

  17. Quantum theory of amplified spontaneous emission: scaling properties

    SciTech Connect (OSTI)

    Garrison, J.C.; Nathel, H.; Chiao, R.Y.

    1988-07-01

    We formulate a second-quantized theory of propagation in laser-active media and apply it to the description of amplified spontaneous emission for the case of homogeneously broadened three-level atoms in a rodlike geometry with arbitrary Fresnel number. The electromagnetic field is treated in paraxial approximation by an ad hoc quantization scheme, and spontaneous emission into off-axis modes is described by noise operator methods. We show by a scaling (dimensional) analysis how to derive the characteristic fields and lengths for superfluorescence and amplified spontaneous emission. The results show that dye media can be used as experimental analogs for x-ray lasers.

  18. Analytical results from the quantum theory of a single-emitter nanolaser

    SciTech Connect (OSTI)

    Larionov, Nikolay V.; Kolobov, Mikhail I.

    2011-11-15

    We provide analytical results obtained in the framework of the quantum theory for a single-emitter nanolaser: an incoherently pumped single two-level system interacting with a single-cavity mode of finite finesse. In the good-cavity limit we analytically calculate the linewidth of such a laser, its amplitude fluctuation spectrum, and the intracavity Mandel Q parameter. Our analytical results are in very good agreement with numerical simulations of the master equation.

  19. Ab-Initio Hamiltonian Approach to Light Nuclei And to Quantum Field Theory

    SciTech Connect (OSTI)

    Vary, J.P.; Honkanen, H.; Li, Jun; Maris, P.; Shirokov, A.M.; Brodsky, S.J.; Harindranath, A.; de Teramond, G.F.; Ng, E.G.; Yang, C.; Sosonkina, M.; /Ames Lab

    2012-06-22

    Nuclear structure physics is on the threshold of confronting several long-standing problems such as the origin of shell structure from basic nucleon-nucleon and three-nucleon interactions. At the same time those interactions are being developed with increasing contact to QCD, the underlying theory of the strong interactions, using effective field theory. The motivation is clear - QCD offers the promise of great predictive power spanning phenomena on multiple scales from quarks and gluons to nuclear structure. However, new tools that involve non-perturbative methods are required to build bridges from one scale to the next. We present an overview of recent theoretical and computational progress with a Hamiltonian approach to build these bridges and provide illustrative results for the nuclear structure of light nuclei and quantum field theory.

  20. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description

    SciTech Connect (OSTI)

    Berardo, Enrico; Hu, Hanshi; Shevlin, S. A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-03-11

    We have investigated the suitability of Time-Dependent Density Functional Theory (TD-DFT) to describe vertical low-energy excitations in naked and hydrated titanium dioxide nanoparticles through a comparison with results from Equation-of-Motion Coupled Cluster (EOM-CC) quantum chemistry methods. We demonstrate that for most TiO2 nanoparticles TD-DFT calculations with commonly used exchange-correlation (XC-)potentials (e.g. B3LYP) and EOM-CC methods give qualitatively similar results. Importantly, however, we also show that for an important subset of structures, TD-DFT gives qualitatively different results depending upon the XC-potential used and that in this case only TD-CAM-B3LYP and TD-BHLYP calculations yield results that are consistent with those obtained using EOM-CC theory. Moreover, we demonstrate that the discrepancies for such structures arise from a particular combination of defects, excitations involving which are charge-transfer excitations and hence are poorly described by XC-potentials that contain no or low fractions of Hartree-Fock like exchange. Finally, we discuss that such defects are readily healed in the presence of ubiquitously present water and that as a result the description of vertical low-energy excitations for hydrated TiO2 nanoparticles is hence non-problematic.

  1. Time-dependent density functional theory quantum transport simulation in non-orthogonal basis

    SciTech Connect (OSTI)

    Kwok, Yan Ho; Xie, Hang; Yam, Chi Yung; Chen, Guan Hua; Zheng, Xiao

    2013-12-14

    Basing on the earlier works on the hierarchical equations of motion for quantum transport, we present in this paper a first principles scheme for time-dependent quantum transport by combining time-dependent density functional theory (TDDFT) and Keldysh's non-equilibrium Green's function formalism. This scheme is beyond the wide band limit approximation and is directly applicable to the case of non-orthogonal basis without the need of basis transformation. The overlap between the basis in the lead and the device region is treated properly by including it in the self-energy and it can be shown that this approach is equivalent to a lead-device orthogonalization. This scheme has been implemented at both TDDFT and density functional tight-binding level. Simulation results are presented to demonstrate our method and comparison with wide band limit approximation is made. Finally, the sparsity of the matrices and computational complexity of this method are analyzed.

  2. Accurate nonadiabatic quantum dynamics on the cheap: Making the most of mean field theory with master equations

    SciTech Connect (OSTI)

    Kelly, Aaron; Markland, Thomas E.; Brackbill, Nora

    2015-03-07

    In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.

  3. Real-time Feynman path integral with Picard–Lefschetz theory and its applications to quantum tunneling

    SciTech Connect (OSTI)

    Tanizaki, Yuya; Koike, Takayuki

    2014-12-15

    Picard–Lefschetz theory is applied to path integrals of quantum mechanics, in order to compute real-time dynamics directly. After discussing basic properties of real-time path integrals on Lefschetz thimbles, we demonstrate its computational method in a concrete way by solving three simple examples of quantum mechanics. It is applied to quantum mechanics of a double-well potential, and quantum tunneling is discussed. We identify all of the complex saddle points of the classical action, and their properties are discussed in detail. However a big theoretical difficulty turns out to appear in rewriting the original path integral into a sum of path integrals on Lefschetz thimbles. We discuss generality of that problem and mention its importance. Real-time tunneling processes are shown to be described by those complex saddle points, and thus semi-classical description of real-time quantum tunneling becomes possible on solid ground if we could solve that problem. - Highlights: • Real-time path integral is studied based on Picard–Lefschetz theory. • Lucid demonstration is given through simple examples of quantum mechanics. • This technique is applied to quantum mechanics of the double-well potential. • Difficulty for practical applications is revealed, and we discuss its generality. • Quantum tunneling is shown to be closely related to complex classical solutions.

  4. Using DFT Methods to Study Activators in Optical Materials

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Du, Mao-Hua

    2015-08-17

    Density functional theory (DFT) calculations of various activators (ranging from transition metal ions, rare-earth ions, ns2 ions, to self-trapped and dopant-bound excitons) in phosphors and scintillators are reviewed. As a single-particle ground-state theory, DFT calculations cannot reproduce the experimentally observed optical spectra, which involve transitions between multi-electronic states. However, DFT calculations can generally provide sufficiently accurate structural relaxation and distinguish different hybridization strengths between an activator and its ligands in different host compounds. This is important because the activator-ligand interaction often governs the trends in luminescence properties in phosphors and scintillators, and can be used to search for new materials.more » DFT calculations of the electronic structure of the host compound and the positions of the activator levels relative to the host band edges in scintillators are also important for finding optimal host-activator combinations for high light yields and fast scintillation response. Mn4+ activated red phosphors, scintillators activated by Ce3+, Eu2+, Tl+, and excitons are shown as examples of using DFT calculations in phosphor and scintillator research.« less

  5. One-loop calculations in quantum field theory: from Feynman diagrams to unitarity cuts

    SciTech Connect (OSTI)

    Ellis, R. Keith; Kunszt, Zoltan; Melnikov, Kirill; Zanderighi, Giulia

    2012-09-01

    The success of the experimental program at the Tevatron re-inforced the idea that precision physics at hadron colliders is desirable and, indeed, possible. The Tevatron data strongly suggests that one-loop computations in QCD describe hard scattering well. Extrapolating this observation to the LHC, we conclude that knowledge of many short-distance processes at next-to-leading order may be required to describe the physics of hard scattering. While the field of one-loop computations is quite mature, parton multiplicities in hard LHC events are so high that traditional computational techniques become inefficient. Recently new approaches based on unitarity have been developed for calculating one-loop scattering amplitudes in quantum field theory. These methods are especially suitable for the description of multi-particle processes in QCD and are amenable to numerical implementations. We present a systematic pedagogical description of both conceptual and technical aspects of the new methods.

  6. Quantum Theory of (H,H{Sub 2}) Scattering: Approximate Treatments of Reactive Scattering

    DOE R&D Accomplishments [OSTI]

    Tang, K. T.; Karplus, M.

    1970-10-01

    A quantum mechanical study is made of reactive scattering in the (H, H{sub 2}) system. The problem is formulated in terms of a form of the distorted-wave Born approximation (DWBA) suitable for collisions in which all particles have finite mass. For certain incident energies, differential and total cross sections, as well as other attributes of the reactive collisions, (e.g. reaction configuration), are determined. Two limiting models in the DWBA formulation are compared; in one, the molecule is unperturbed by the incoming atom and in the other, the molecule adiabatically follows the incoming atom. For thermal incident energies and semi-empirical interaction potential employed, the adiabatic model seems to be more appropriate. Since the DWBA method is too complicated for a general study of the (H, H{sub 2}) reaction, a much simpler approximation method, the “linear model” is developed. This model is very different in concept from treatments in which the three atoms are constrained to move on a line throughout the collision. The present model includes the full three-dimensional aspect of the collision and it is only the evaluation of the transition matrix element itself that is simplified. It is found that the linear model, when appropriately normalized, gives results in good agreement with that of the DWBA method. By application of this model, the energy dependence, rotational state of dependence and other properties of the total and differential reactions cross sections are determined. These results of the quantum mechanical treatment are compared with the classical calculation for the same potential surface. The most important result is that, in agreement with the classical treatment, the differential cross sections are strongly backward peaked at low energies and shifts in the forward direction as the energy increases. Finally, the implications of the present calculations for a theory of chemical kinetics are discussed.

  7. Twisted conformal symmetry in noncommutative two-dimensional quantum field theory

    SciTech Connect (OSTI)

    Lizzi, Fedele; Vitale, Patrizia; Vaidya, Sachindeo

    2006-06-15

    By twisting the commutation relations between creation and annihilation operators, we show that quantum conformal invariance can be implemented in the 2-d Moyal plane. This is an explicit realization of an infinite dimensional symmetry as a quantum algebra.

  8. Dynamical theory of strongly coupled two-dimensional Coulomb fluids in the weakly degenerate quantum domain

    SciTech Connect (OSTI)

    Das, Mukunda P.; Golden, Kenneth I.; Green, Frederick

    2001-10-01

    We study the problem of dynamical response and plasma mode dispersion in strongly coupled two-dimensional Coulomb fluids (2DCFs) in the weakly degenerate quantum domain. Adapting the nonlinear response function approach of Golden and Kalman [Phys. Rev. A 19, 2112 (1979)] to the 2DCF, we construct a self-consistent approximation scheme for the calculation of the density response functions and plasma mode dispersion at long wavelengths. The basic ingredients in the construction are (i) the first kinetic equation in the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy, (ii) the velocity-average-approximation (VAA) hypothesis, (iii) the quadratic fluctuation-dissipation theorem, and (iv) the dynamical superposition approximation (DSA) closure hypothesis. The reliability of the VAA-DSA theory can be assessed by observing that the principal coupling correction to the 2D temperature-dependent Lindhard function is identified as being precisely the part of the third-frequency-moment sum-rule coefficient proportional to the potential energy.

  9. Photodissociation in quantum chaotic systems: Random-matrix theory of cross-section fluctuations

    SciTech Connect (OSTI)

    Fyodorov, Y.V. [Fachbereich Physik, Universitaet-GH Essen, D-45117 Essen (Germany)] [Fachbereich Physik, Universitaet-GH Essen, D-45117 Essen (Germany); Alhassid, Y. [Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, Connecticut 06520 (United States)] [Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, Connecticut 06520 (United States)

    1998-11-01

    Using the random matrix description of open quantum chaotic systems we calculate in closed form the universal autocorrelation function and the probability distribution of the total photodissociation cross section in the regime of quantum chaos. {copyright} {ital 1998} {ital The American Physical Society}

  10. Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

    SciTech Connect (OSTI)

    Nakata, Hiroya; RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 ; Fedorov, Dmitri G.; Yokojima, Satoshi; Tokyo University of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachioji-shi, Tokyo 192-0392 ; Kitaura, Kazuo; Sakurai, Minoru; Nakamura, Shinichiro

    2014-04-14

    We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.

  11. Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

    SciTech Connect (OSTI)

    Sjostrom, Travis; Crockett, Scott

    2015-09-02

    The liquid regime equation of state of silicon dioxide SiO2 is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the α-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a new liquid regime equation of state table for SiO2.

  12. Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sjostrom, Travis; Crockett, Scott

    2015-09-02

    The liquid regime equation of state of silicon dioxide SiO2 is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the α-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a newmore » liquid regime equation of state table for SiO2.« less

  13. Lattice Quantum Chromodynamics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Lattice Quantum Chromodynamics Lattice Quantum Chromodynamics QCD-BU.jpg Key Challenges: Although the QCD theory has been extensively tested at at high energies, at low energies or...

  14. Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

    SciTech Connect (OSTI)

    Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; Shulenburger, Luke; Magyar, Rudolph J.; Flicker, Dawn G.

    2014-11-11

    We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). In conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.

  15. Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; Shulenburger, Luke; Magyar, Rudolph J.; Flicker, Dawn G.

    2014-11-11

    We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). Inmore » conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.« less

  16. Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology

    SciTech Connect (OSTI)

    Albert, VV; Ivanov, SA; Tretiak, S; Kilina, SV

    2011-07-07

    Simulations of ligated semiconductor quantum dots (QDs) and their physical properties, such as morphologies, QD-ligand interactions, electronic structures, and optical transitions, are expected to be very sensitive to computational methodology. We utilize Density Functional Theory (DFT) and systematically study how the choice of density functional, atom-localized basis set, and a solvent affects the physical properties of the Cd{sub 33}Se{sub 33} cluster ligated with a trimethyl phosphine oxide ligand. We have found that qualitative performance of all exchange-correlation (XC) functionals is relatively similar in predicting strong QD-ligand binding energy ({approx}1 eV). Additionally, all functionals predict shorter Cd-Se bond lengths on the QD surface than in its core, revealing the nature and degree of QD surface reconstruction. For proper modeling of geometries and QD-ligand interactions, however, augmentation of even a moderately sized basis set with polarization functions (e.g., LANL2DZ* and 6-31G*) is very important. A polar solvent has very significant implications for the ligand binding energy, decreasing it to 0.2-0.5 eV. However, the solvent model has a minor effect on the optoelectronic properties, resulting in persistent blue shifts up to {approx}0.3 eV of the low-energy optical transitions. For obtaining reasonable energy gaps and optical transition energies, hybrid XC functionals augmented by a long-range Hartree-Fock orbital exchange have to be applied.

  17. Adsorption of silver dimer on graphene - A DFT study

    SciTech Connect (OSTI)

    Kaur, Gagandeep, E-mail: gaganj1981@yahoo.com [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014, India and Chandigarh Engineering College, Landran, Mohali-140307, Punjab (India); Gupta, Shuchi [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014, India and University Institute of Engineering and Technology, Panjab University, Chandigarh -160014 (India); Rani, Pooja; Dharamvir, Keya [Department of Physics and Centre of Advanced Studies in Physics, Panjab University, Chandigarh-160014 (India)

    2014-04-24

    We performed a systematic density functional theory (DFT) study of the adsorption of silver dimer (Ag{sub 2}) on graphene using SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) package, in the generalized gradient approximation (GGA). The adsorption energy, geometry, and charge transfer of Ag2-graphene system are calculated. The minimum energy configuration for a silver dimer is parallel to the graphene sheet with its two atoms directly above the centre of carbon-carbon bond. The negligible charge transfer between the dimer and the surface is also indicative of a weak bond. The methodology demonstrated in this paper may be applied to larger silver clusters on graphene sheet.

  18. Unified theory of exactly and quasiexactly solvable ''discrete'' quantum mechanics. I. Formalism

    SciTech Connect (OSTI)

    Odake, Satoru [Department of Physics, Shinshu University, Matsumoto 390-8621 (Japan); Sasaki, Ryu [Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto 606-8502 (Japan)

    2010-08-15

    We present a simple recipe to construct exactly and quasiexactly solvable Hamiltonians in one-dimensional ''discrete'' quantum mechanics, in which the Schroedinger equation is a difference equation. It reproduces all the known ones whose eigenfunctions consist of the Askey scheme of hypergeometric orthogonal polynomials of a continuous or a discrete variable. The recipe also predicts several new ones. An essential role is played by the sinusoidal coordinate, which generates the closure relation and the Askey-Wilson algebra together with the Hamiltonian. The relationship between the closure relation and the Askey-Wilson algebra is clarified.

  19. Microsoft Word - MARKIEWICZ, Bob - IMS Lecture Series-'D'++- Going Beyond DFT via GW and Vertex Corrections information.docx

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Institute for Materieals Science Lecture Series 'D'++: Going Beyond DFT via GW and Vertex Corrections Professor R. S. Markiewicz Northeastern University, Boston Date: Wednesday, February 17, 2016 Time: 2:00 - 3:00pm Location: MSL Auditorium (TA-03 - Bldg 1698 - Room A103) Abstract: A large variety of approaches have been implemented for extending DFT (density-functional theory) calculations of band structure to account for stronger calculations. In particular, GW calculations are used to

  20. Hexakis(4-phormylphenoxy)cyclotriphosphazene: X-ray and DFT-calculated structures

    SciTech Connect (OSTI)

    Albayrak, Cigdem Kosar, Basak; Odabasoglu, Mustafa; Bueyuekguengoer, Orhan

    2010-12-15

    The crystal structure of hexakis(4-phormylphenoxy)cyclotriphosphazene is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has C-H-{pi} interaction with phosphazene ring. The molecules in the unit cell are packed with Van der Waals and dipole-dipole interactions and the molecules are packed in zigzag shaped. Optimized molecular geometry is calculated with DFT at B3LYP/6-311G(d,p) level. The results from both experimental and theoretical calculations are compared in this study.

  1. Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

    SciTech Connect (OSTI)

    Demján, Tamás; Vörös, Márton; Palummo, Maurizia; Gali, Adam

    2014-08-14

    Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.

  2. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

    SciTech Connect (OSTI)

    Silvestrelli, Pier Luigi; Ambrosetti, Alberto

    2014-03-28

    The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.

  3. DFT Investigation of the Catalytic Hydromethylation ofalpha-Olefins...

    Office of Scientific and Technical Information (OSTI)

    DFT Investigation of the Catalytic Hydromethylation ofalpha-Olefins bvy Metallocenes. 1. Difference betrween Scandium andLutetium in Propene Hydromethylation Citation Details ...

  4. Session #1: Cutting Edge Methodologies--Beyond Current DFT

    Broader source: Energy.gov [DOE]

    Benchmarking state-of-the-art approaches, accurate energy landscape. Identify problems with the current DFT-LDA and GGA approaches and possible pathways to overcome these problems.

  5. Quantum Foam

    SciTech Connect (OSTI)

    Lincoln, Don

    2014-10-24

    The laws of quantum mechanics and relativity are quite perplexing however it is when the two theories are merged that things get really confusing. This combined theory predicts that empty space isnt empty at all its a seething and bubbling cauldron of matter and antimatter particles springing into existence before disappearing back into nothingness. Scientists call this complicated state of affairs quantum foam. In this video, Fermilabs Dr. Don Lincoln discusses this mind-bending idea and sketches some of the experiments that have convinced scientists that this crazy prediction is actually true.

  6. A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

    SciTech Connect (OSTI)

    Shimojo, Fuyuki; Hattori, Shinnosuke [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States) [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Kalia, Rajiv K.; Mou, Weiwei; Nakano, Aiichiro; Nomura, Ken-ichi; Rajak, Pankaj; Vashishta, Priya [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States)] [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Kunaseth, Manaschai [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States) [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); National Nanotechnology Center, Pathumthani 12120 (Thailand); Ohmura, Satoshi [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States) [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Department of Physics, Kyoto University, Kyoto 606-8502 (Japan); Shimamura, Kohei [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States) [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Department of Applied Quantum Physics and Nuclear Engineering, Kyushu University, Fukuoka 819-0395 (Japan)

    2014-05-14

    We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at the peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786?432 cores for a 50.3 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16?661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.

  7. Quantum ESPRESSO/PWscf

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum ESPRESSO/PWscf Quantum ESPRESSO/PWscf Description Quantum ESPRESSO is an integrated suite of computer codes for electronic structure calculations and materials modeling at the nanoscale. It builds on the electronic structure codes PWscf, PHONON, CP90, FPMD, and Wannier. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). How to Access Quantum ESPRESSO NERSC uses modules to manage access to software. To use the default version

  8. Quantum histories without contrary inferences

    SciTech Connect (OSTI)

    Losada, Marcelo; Laura, Roberto

    2014-12-15

    In the consistent histories formulation of quantum theory it was shown that it is possible to retrodict contrary properties. We show that this problem do not appear in our formalism of generalized contexts for quantum histories. - Highlights: We prove ordinary quantum mechanics has no contrary properties. Contrary properties in consistent histories are reviewed. We prove generalized contexts for quantum histories have no contrary properties.

  9. Palladium dimers adsorbed on graphene: A DFT study

    SciTech Connect (OSTI)

    Kaur, Gagandeep; Gupta, Shuchi; Dharamvir, Keya

    2015-05-15

    The 2D structure of graphene shows a great promise for enhanced catalytic activity when adsorbed with palladium. We performed a systematic density functional theory (DFT) study of the adsorption of palladium dimer (Pd{sub 2}) on graphene using SIESTA package, in the generalized gradient approximation (GGA). The adsorption energy, geometry, and charge transfer of Pd{sub 2}-graphene system are calculated. Both horizontal and vertical orientations of Pd{sub 2} on graphene are studied. Our calculations revealed that the minimum energy configuration for Pd dimer is parallel to the graphene sheet with its two atoms occupying centre of adjacent hexagonal rings of graphene sheet. Magnetic moment is induced for Pd dimer adsorbed on graphene in vertical orientation while horizontal orientation of Pd dimer on graphene do not exhibit magnetism. Insignificant energy differences among adsorption sites means that dimer mobility on the graphene sheet is high. There is imperceptible distortion of graphene sheet perpendicular to its plane. However, some lateral displacements are seen.

  10. [Mathematics and string theory

    SciTech Connect (OSTI)

    Jaffe, A.; Yau, Shing-Tung.

    1993-01-01

    Work on this grant was centered on connections between non- commutative geometry and physics. Topics covered included: cyclic cohomology, non-commutative manifolds, index theory, reflection positivity, space quantization, quantum groups, number theory, etc.

  11. Two-state theory of binned photon statistics for a large class of waiting time distributions and its application to quantum dot blinking

    SciTech Connect (OSTI)

    Volkn-Kacs, Sndor

    2014-06-14

    A theoretical method is proposed for the calculation of the photon counting probability distribution during a bin time. Two-state fluorescence and steady excitation are assumed. A key feature is a kinetic scheme that allows for an extensive class of stochastic waiting time distribution functions, including power laws, expanded as a sum of weighted decaying exponentials. The solution is analytic in certain conditions, and an exact and simple expression is found for the integral contribution of bright and dark states. As an application for power law kinetics, theoretical results are compared with experimental intensity histograms from a number of blinking CdSe/ZnS quantum dots. The histograms are consistent with distributions of intensity states around a bright and a dark maximum. A gap of states is also revealed in the more-or-less flat inter-peak region. The slope and to some extent the flatness of the inter-peak feature are found to be sensitive to the power-law exponents. Possible models consistent with these findings are discussed, such as the combination of multiple charging and fluctuating non-radiative channels or the multiple recombination center model. A fitting of the latter to experiment provides constraints on the interaction parameter between the recombination centers. Further extensions and applications of the photon counting theory are also discussed.

  12. (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures

    SciTech Connect (OSTI)

    Kosar, B. Albayrak, C.; Odabasoglu, M.; Bueyuekguengoer, O.

    2010-12-15

    The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H-N hydrogen bond and three dimensional crystal structure is primarily determined by C-H-{pi} and weak van der Waals interactions. The strong O-H-N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study.

  13. Quantum Locality?

    SciTech Connect (OSTI)

    Stapp, Henry

    2011-11-10

    Robert Griffiths has recently addressed, within the framework of a consistent quantum theory (CQT) that he has developed, the issue of whether, as is often claimed, quantum mechanics entails a need for faster-than-light transfers of information over long distances. He argues, on the basis of his examination of certain arguments that claim to demonstrate the existence of such nonlocal influences, that such influences do not exist. However, his examination was restricted mainly to hidden-variable-based arguments that include in their premises some essentially classical-physics-type assumptions that are fundamentally incompatible with the precepts of quantum physics. One cannot logically prove properties of a system by attributing to the system properties alien to that system. Hence Griffiths rejection of hidden-variable-based proofs is logically warranted. Griffiths mentions the existence of a certain alternative proof that does not involve hidden variables, and that uses only macroscopically described observable properties. He notes that he had examined in his book proofs of this general kind, and concluded that they provide no evidence for nonlocal influences. But he did not examine the particular proof that he cites. An examination of that particular proof by the method specified by his consistent quantum theory shows that the cited proof is valid within that restrictive framework. This necessary existence, within the consistent framework, of long range essentially instantaneous influences refutes the claim made by Griffiths that his consistent framework is superior to the orthodox quantum theory of von Neumann because it does not entail instantaneous influences. An added section responds to Griffiths reply, which cites a litany of ambiguities that seem to restrict, devastatingly, the scope of his CQT formalism, apparently to buttress his claim that my use of that formalism to validate the nonlocality theorem is flawed. But the vagaries that he cites do not upset the proof in question. It is show here in detail why the precise statement of this theorem justifies the specified application of CQT. It is also shown, in response to his challenge, why a putative proof of locality that he has proposed is not valid.

  14. First principles DFT investigation of yttrium-doped graphene: Electronic structure and hydrogen storage

    SciTech Connect (OSTI)

    Desnavi, Sameerah; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

    2014-04-24

    The electronic structure and hydrogen storage capability of Yttrium-doped grapheme has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site of the hexagonal ring with a binding energy of 1.40 eV. Doping by Y makes the system metallic and magnetic with a magnetic moment of 2.11 ?{sub B}. Y decorated graphene can adsorb up to four hydrogen molecules with an average binding energy of 0.415 eV. All the hydrogen atoms are physisorbed with an average desorption temperature of 530.44 K. The Y atoms can be placed only in alternate hexagons, which imply a wt% of 6.17, close to the DoE criterion for hydrogen storage materials. Thus, this system is potential hydrogen storage medium with 100% recycling capability.

  15. Smartphone data safety with quantum cryptography

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Smartphone data safety with quantum cryptography Smartphone data safety with quantum cryptography Laws of quantum physics and information theory ensure that smartphones with QKarD could never be compromised. January 20, 2012 The QKarD encodes security keys on a photon using quantum mechanical principles. The miniature transmitter communicates with a trusted authority to generate random cryptographic keys to encode and decode information. The QKarD encodes security keys on a photon using quantum

  16. Quantum Institute

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum Institute Quantum Institute A new research frontier awaits! Our door is open and we thrive on mutually beneficial partnerships, collaborations that drive innovations and new technologies. Contact Leader Malcolm Boshier (505) 665-8892 Email Two of LANL's most successful quantum technology initiatives: quantum cryptography and the race for quantum computer The area of quantum information, science, and technology is rapidly evolving, with important applications in the areas of quantum

  17. NO Chemisorption on Cu/SSZ-13: a Comparative Study from Infrared Spectroscopy and DFT Calculations

    SciTech Connect (OSTI)

    Zhang, Renqin; McEwen, Jean-Sabin; Kollar, Marton; Gao, Feng; Wang, Yilin; Szanyi, Janos; Peden, Charles HF

    2014-11-07

    The locations and energies of Cu ions in a Cu/SSZ-13 zeolite catalyst were investigated by density functional theory (DFT) calculations. For 'naked' Cu2+ ions (i.e., Cu2+ ions with no ligands in their coordination spheres other than zeolite lattice oxygen atoms), the more energetically favorable sites are within a 6-membered ring. However, with the presence of various adsorbates, the energy difference between 6- and 8-membered ring locations greatly diminishes. Specifically, Cu2+ ions are substantially stabilized by -OH ligands (as [CuII(OH)]+), making the extra-framework sites in an 8-membered ring energetically more favorable than 6-membered ring sites. Under fully dehydrated high vacuum conditions with different Si/Al and Cu/Al ratios, three chemisorbed NO species coexist upon exposure of NO to Cu/SSZ-13: NO+, Cu2+-NO and Cu+-NO. The relative signal intensities for these bands vary greatly with Si/Al ratios. The vibrational frequency of chemisorbed NO was found to be very sensitive to the location of Cu2+ ions. On the one hand, with the aid from DFT calculations, the nature for these vibrations can be assigned in detail. On the other hand, the relative intensities for various Cu2+-NO species provide a good measure of the nature of Cu2+ ions as functions of Si/Al and Cu/Al ratios and the presence of humidity. These new findings cast doubt on the generally accepted proposal that only Cu2+ ions located in 6-membered rings are catalytically active for NH3-SCR.

  18. QUANTUM MECHANICS WITHOUT STATISTICAL POSTULATES

    SciTech Connect (OSTI)

    G. GEIGER; ET AL

    2000-11-01

    The Bohmian formulation of quantum mechanics describes the measurement process in an intuitive way without a reduction postulate. Due to the chaotic motion of the hidden classical particle all statistical features of quantum mechanics during a sequence of repeated measurements can be derived in the framework of a deterministic single system theory.

  19. Effect of Ligands on Characteristics of (CdSe)13 Quantum Dot

    SciTech Connect (OSTI)

    Gao, Yang; Zhou, Bo; Kang, Seung-gu; Xin, Minsi; Yang, Ping; Dai, Xing; Wang, Zhigang; Zhou, Ruhong

    2014-01-01

    The widespread applications of quantum dots (QDs) have spurred an increasing interest in the study of their coating ligands, which can not only protect the electronic structures of the central QDs, but also control their permeability through biological membranes with both size and shape. In this work, we have used density functional theory (DFT) to investigate the electronic structures of (CdSe)13 passivated by OPMe2(CH2)nMe ligands with different lengths and various numbers of branches (Me=methyl group, n = 0, 1-3). Our results show that the absorption peak in the ultraviolet-visible (UV-vis) spectra displays a clear blue-shift, on the scale of ~100 nm, upon the binding of ligands. Once the total number of ligands bound with (CdSe)13 reached a saturated number (9 or 10), no more blue-shift occurred in the absorption peak in the UV-vis spectra. On the other hand, the aliphatic chain length of ligands has a negligible effect on the optical properties of the QD core. Analyses of the bonding characteristics confirm that optical transitions are dominantly governed by the central QD core rather than the organic passivation. Interestingly, the density of states (DOS) share similar characteristics as vibrational spectra, even though there is no coordination vibration mode between the ligands and the central QD. These findings might provide insights on the material design for the passivation of quantum dots for biomedical applications.

  20. Quantum Criticality and Black Holes

    ScienceCinema (OSTI)

    Sachdev, Subir [Harvard University, Cambridge, Massachusetts, United States

    2009-09-01

    I will describe the behavior of a variety of condensed matter systems in the vicinity of zero temperature quantum phase transitions. There is a remarkable analogy between the hydrodynamics of such systems and the quantum theory of black holes. I will show how insights from this analogy have shed light on recent experiments on the cuprate high temperature superconductors. Studies of new materials and trapped ultracold atoms are yielding new quantum phases, with novel forms of quantum entanglement. Some materials are of technological importance: e.g. high temperature superconductors. Exact solutions via black hole mapping have yielded first exact results for transport coefficients in interacting many-body systems, and were valuable in determining general structure of hydrodynamics. Theory of VBS order and Nernst effect in cuprates. Tabletop 'laboratories for the entire universe': quantum mechanics of black holes, quark-gluon plasma, neutrons stars, and big-bang physics.

  1. ASCR Workshop on Quantum Computing for Science

    SciTech Connect (OSTI)

    Aspuru-Guzik, Alan; Van Dam, Wim; Farhi, Edward; Gaitan, Frank; Humble, Travis; Jordan, Stephen; Landahl, Andrew J; Love, Peter; Lucas, Robert; Preskill, John; Muller, Richard P.; Svore, Krysta; Wiebe, Nathan; Williams, Carl

    2015-06-01

    This report details the findings of the DOE ASCR Workshop on Quantum Computing for Science that was organized to assess the viability of quantum computing technologies to meet the computational requirements of the DOE’s science and energy mission, and to identify the potential impact of quantum technologies. The workshop was held on February 17-18, 2015, in Bethesda, MD, to solicit input from members of the quantum computing community. The workshop considered models of quantum computation and programming environments, physical science applications relevant to DOE's science mission as well as quantum simulation, and applied mathematics topics including potential quantum algorithms for linear algebra, graph theory, and machine learning. This report summarizes these perspectives into an outlook on the opportunities for quantum computing to impact problems relevant to the DOE’s mission as well as the additional research required to bring quantum computing to the point where it can have such impact.

  2. Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate

    SciTech Connect (OSTI)

    Yu, J. M.; Balbuena, P. B.; Budzien, J. L.; Leung, Kevin

    2011-02-22

    We applied static and dynamic hybrid functional density functional theory (DFT) calculations to study the interactions of one and two excess electrons with ethylene carbonate (EC) liquid and clusters. Optimal structures of (EC)n and (EC)n- clusters devoid of Li+ ions, n = 16, were obtained. The excess electron was found to be localized on a single EC in all cases, and the EC dimeric radical anion exhibits a reduced barrier associated with the breaking of the ethylene carbonoxygen covalent bond compared to EC-. In ab initio molecular dynamics (AIMD) simulations of EC- solvated in liquid EC, large fluctuations in the carbonyl carbonoxygen bond lengths were observed. AIMD simulations of a two-electron attack on EC in EC liquid and on Li metal surfaces yielded products similar to those predicted using nonhybrid DFT functionals, except that CO release did not occur for all attempted initial configurations in the liquid state.

  3. Turbocharging Quantum Tomography.

    SciTech Connect (OSTI)

    Blume-Kohout, Robin J; Gamble, John King,; Nielsen, Erik; Maunz, Peter Lukas Wilhelm; Scholten, Travis L.; Rudinger, Kenneth Michael

    2015-01-01

    Quantum tomography is used to characterize quantum operations implemented in quantum information processing (QIP) hardware. Traditionally, state tomography has been used to characterize the quantum state prepared in an initialization procedure, while quantum process tomography is used to characterize dynamical operations on a QIP system. As such, tomography is critical to the development of QIP hardware (since it is necessary both for debugging and validating as-built devices, and its results are used to influence the next generation of devices). But tomography su %7C ers from several critical drawbacks. In this report, we present new research that resolves several of these flaws. We describe a new form of tomography called gate set tomography (GST), which unifies state and process tomography, avoids prior methods critical reliance on precalibrated operations that are not generally available, and can achieve unprecedented accuracies. We report on theory and experimental development of adaptive tomography protocols that achieve far higher fidelity in state reconstruction than non-adaptive methods. Finally, we present a new theoretical and experimental analysis of process tomography on multispin systems, and demonstrate how to more e %7C ectively detect and characterize quantum noise using carefully tailored ensembles of input states.

  4. Methanol Synthesis from CO2 Hydrogenation over a Pd4/In2O3 Model Catalyst: A Combined DFT and Kinetic Study

    SciTech Connect (OSTI)

    Ye, Jingyun; Liu, Changjun; Mei, Donghai; Ge, Qingfeng

    2014-08-01

    Methanol synthesis from CO2 hydrogenation on Pd4/In2O3 has been investigated using density functional theory (DFT) and microkinetic modeling. In this study, three possible routes in the reaction network of CO2 + H2 ? CH3OH + H2O have been examined. Our DFT results show that the HCOO route competes with the RWGS route whereas a high activation barrier kinetically blocks the HCOOH route. DFT results also suggest that H2COO* + H* ? H2CO* +OH* and cis-COOH* + H* ?CO* + H2O* are the rate limiting steps in the HCOO route and the RWGS route, respectively. Microkinetic modeling results demonstrate that the HCOO route is the dominant reaction route for methanol synthesis from CO2 hydrogenation. We found that the activation of H adatom on the small Pd cluster and the presence of H2O on the In2O3 substrate play important roles in promoting the methanol synthesis. The hydroxyl adsorbed at the interface of Pd4/In2O3 induces the transformation of the supported Pd4 cluster from a butterfly structure into a tetrahedron structure. This important structure change not only indicates the dynamical nature of the supported nanoparticle catalyst structure during the reaction but also shifts the final hydrogenation step from H2COH to CH3O.

  5. Quantum nonlocal effects on optical properties of spherical nanoparticles

    SciTech Connect (OSTI)

    Moradi, Afshin

    2015-02-15

    To study the scattering of electromagnetic radiation by a spherical metallic nanoparticle with quantum spatial dispersion, we develop the standard nonlocal Mie theory by allowing for the excitation of the quantum longitudinal plasmon modes. To describe the quantum nonlocal effects, we use the quantum longitudinal dielectric function of the system. As in the standard Mie theory, the electromagnetic fields are expanded in terms of spherical vector wavefunctions. Then, the usual Maxwell boundary conditions are imposed plus the appropriate additional boundary conditions. Examples of calculated extinction spectra are presented, and it is found that the frequencies of the subsidiary peaks, due to quantum bulk plasmon excitations exhibit strong dependence on the quantum spatial dispersion.

  6. Surface plasmon oscillations on a quantum plasma half-space

    SciTech Connect (OSTI)

    Moradi, Afshin

    2015-01-15

    We investigate the propagation of surface electrostatic oscillations on a quantum plasma half-space, taking into account the quantum effects. We derive the quantum surface wave frequencies of the system, by means the quantum hydrodynamic theory in conjunction with the Poisson equation and applying the appropriate additional quantum boundary conditions. Numerical results show in the presence of the slow nonlocal variations, plasmon wave energies of the system are significantly modified and plasmonic oscillations with blue-shifted frequencies emerge.

  7. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.; Shevlin, Stephen A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-02-26

    We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to be themore » inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO2 nanoparticles is predicted to be associated with a large Stokes’ shift.« less

  8. Periodic subsystem density-functional theory

    SciTech Connect (OSTI)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2014-11-07

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of KohnSham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with KohnSham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

  9. Divergences of generalized quantum electrodynamics on the Lorenz gauge

    SciTech Connect (OSTI)

    Bufalo, R.; Pimentel, B. M.; Zambrano, G. E.

    2013-03-25

    In this paper we study the Generalized Quantum Electrodynamics (GQED4) on the Lorenz gauge condition and show that divergences are still present in the theory.

  10. Scalable, High-Speed Measurement-Based Quantum Computer Using...

    Office of Scientific and Technical Information (OSTI)

    University of Toronto, Toronto, Ontario M5S 1A7 (Canada) 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CALCIUM IONS; INFORMATION THEORY; MULTI-PHOTON PROCESSES;...

  11. Kitaev models based on unitary quantum groupoids

    SciTech Connect (OSTI)

    Chang, Liang, E-mail: liangchang@math.tamu.edu [Department of Mathematics, Texas A and M University, College Station, Texas 77843-3368 (United States)] [Department of Mathematics, Texas A and M University, College Station, Texas 77843-3368 (United States)

    2014-04-15

    We establish a generalization of Kitaev models based on unitary quantum groupoids. In particular, when inputting a Kitaev-Kong quantum groupoid H{sub C}, we show that the ground state manifold of the generalized model is canonically isomorphic to that of the Levin-Wen model based on a unitary fusion category C. Therefore, the generalized Kitaev models provide realizations of the target space of the Turaev-Viro topological quantum field theory based on C.

  12. Theoretical Study of the Inverting Mechanism in a Processive Cellobiohydrolase with Quantum Mechanical Calculations

    SciTech Connect (OSTI)

    Kim, S.; Payne, C. M.; Himmel, M. E.; Crowley, M. F.; Paton, R. S.; Beckham, G. T.

    2012-01-01

    The Hypocrea jecorina Family 6 cellobiohydrolase (Cel6A) is one of most efficient enzymes for cellulose deconstruction to soluble sugars and is thus of significant current interest for the growing biofuels industry. Cel6A is known to hydrolyze b(1,4)-glycosidic linkages in cellulose via an inverting mechanism, but there are still questions that remain regarding the role of water and the catalytic base. Here we study the inverting, single displacement, hydrolytic reaction mechanism in Cel6A using density functional theory (DFT) calculations. The computational model used to follow the reaction is a truncated active site model with several explicit waters based on structural studies of H. jecorina Cel6A. Proposed mechanisms are evaluated with several density functionals. From our calculations, the role of the water in nucleophilic attack on the anomeric carbon, and the roles of several residues in the active site loops are elucidated explicitly for the first time. We also apply quantum mechanical calculations to understand the proton transfer reaction which completes the catalytic cycle.

  13. Finite groups and quantum physics

    SciTech Connect (OSTI)

    Kornyak, V. V.

    2013-02-15

    Concepts of quantum theory are considered from the constructive 'finite' point of view. The introduction of a continuum or other actual infinities in physics destroys constructiveness without any need for them in describing empirical observations. It is shown that quantum behavior is a natural consequence of symmetries of dynamical systems. The underlying reason is that it is impossible in principle to trace the identity of indistinguishable objects in their evolution-only information about invariant statements and values concerning such objects is available. General mathematical arguments indicate that any quantum dynamics is reducible to a sequence of permutations. Quantum phenomena, such as interference, arise in invariant subspaces of permutation representations of the symmetry group of a dynamical system. Observable quantities can be expressed in terms of permutation invariants. It is shown that nonconstructive number systems, such as complex numbers, are not needed for describing quantum phenomena. It is sufficient to employ cyclotomic numbers-a minimal extension of natural numbers that is appropriate for quantum mechanics. The use of finite groups in physics, which underlies the present approach, has an additional motivation. Numerous experiments and observations in the particle physics suggest the importance of finite groups of relatively small orders in some fundamental processes. The origin of these groups is unclear within the currently accepted theories-in particular, within the Standard Model.

  14. Interaction of the cesium cation with calix[4]arene-bis(t-octylbenzo-18-crown-6): Extraction and DFT study

    SciTech Connect (OSTI)

    Makrlik, Emanuel; Toman, Petr; Vanura, Petr; Moyer, Bruce A

    2013-01-01

    From extraction experiments and c-activity measurements, the extraction constant corresponding to the equilibrium Cs+ (aq) + I (aq) + 1 (org),1Cs+ (org) + I (org) taking place in the two-phase water-phenyltrifluoromethyl sulfone (abbrev. FS 13) system (1 = calix[4]arene-bis(t-octylbenzo-18-crown-6); aq = aqueous phase, org = FS 13 phase) was evaluated as logKex (1Cs+, I) = 2.1 0.1. Further, the stability constant of the 1Cs+ complex in FS 13 saturated with water was calculated for a temperature of 25 C: log borg (1Cs+) = 9.9 0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1Cs+ was derived. In the resulting 1Cs+ complex, the central cation Cs+ is bound by eight bond interactions to six oxygen atoms of the respective 18-crown-6 moiety and to two carbons of the corresponding two benzene rings of the parent ligand 1 via cation p interaction.

  15. Progress at the interface of wave-function and density-functional theories

    SciTech Connect (OSTI)

    Gidopoulos, Nikitas I.

    2011-04-15

    The Kohn-Sham (KS) potential of density-functional theory (DFT) emerges as the minimizing effective potential in a variational scheme that does not involve fixing the unknown single-electron density. Using Rayleigh Schroedinger (RS) perturbation theory (PT), we construct ab initio approximations for the energy difference, the minimization of which determines the KS potential directly - thereby bypassing DFT's traditional algorithm to search for the density that minimizes the total energy. From second-order RS PT, we obtain variationally stable energy differences to be minimized, solving the severe problem of variational collapse of orbital-dependent exchange-correlation functionals based on second-order RS PT.

  16. Identification of open quantum systems from observable time traces

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Zhang, Jun; Sarovar, Mohan

    2015-05-27

    Estimating the parameters that dictate the dynamics of a quantum system is an important task for quantum information processing and quantum metrology, as well as fundamental physics. In our paper we develop a method for parameter estimation for Markovian open quantum systems using a temporal record of measurements on the system. Furthermore, the method is based on system realization theory and is a generalization of our previous work on identification of Hamiltonian parameters.

  17. Experimental and DFT studies of initiation processes for butane isomerization over sulfated-zirconia catalysts

    SciTech Connect (OSTI)

    Hong, Z.; Watwe, R.M.; Natal-Santiago, M.A.; Hill, J.M.; Dumesic, J.A.; Fogash, K.B.; Kim, B.; Masqueda-Jimenez, B.I.

    1998-09-10

    Reaction kinetics studies were conducted of isobutane and n-butane isomerization at 423 K over sulfated-zirconia, with the butane feeds purified of olefins. Dihydrogen evolution was observed during butane isomerization over fresh catalysts, as well as over catalysts selectively poisoned by preadsorbed ammonia. Butane isomerization over sulfated-zirconia can be viewed as a surface chain reaction comprised of initiation, propagation, and termination steps. The primary initiation step in the absence of feed olefins is considered to be the dehydrogenation of butane over sulfated-zirconia, generating butenes which adsorb onto acid sites to form protonated olefinic species associated with the conjugate base form of the acid sites. Quantum-chemical calculations, employing density-functional theory, suggest that the dissociative adsorption of dihydrogen, isobutylene hydrogenation, and dissociative adsorption of isobutane are feasible over the sulfated-zirconia cluster, and these reactions take place over Zr-O sites.

  18. Microsoft PowerPoint - DFT Syngas Cleanup_3

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Density Functional Theory Study of Syngas Cleanup with Ceria-Based Rare Earth Oxides Matthew D. Krcha 1 , Adam D. Mayernick 1 , Michael J. Janik 1 , Kerry M. Dooley 2 1 Department of Chemical Engineering, The Pennsylvania State University, University Park, PA 2 Department of Chemical Engineering, Louisiana State University, Baton Rouge, LA Goal & Motivation H 2 S Adsorption Methane Conversion References Acknowledgements 1. Nolan et al. Surface Science 595 (2005) 223 2. K.M. Dooley, S.

  19. Julian Schwinger and the Source Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Julian Schwinger and the Source Theory Resources with Additional Information Julian S. Schwinger received the 1965 Nobel Prize in Physics for his "fundamental work in quantum electrodynamics, with deep-ploughing consequences for the physics of elementary particles". "The theoretical achievements of Schwinger and [Richard] Feynman in the late 1940s and early 1950s ignited a revolution in quantum field theory and laid the foundations for much of the spectacular progress that has

  20. Regular and chaotic quantum dynamics in atom-diatom reactive collisions

    SciTech Connect (OSTI)

    Gevorkyan, A. S., E-mail: g_ashot@sci.a [IIAP/IAPP NAS of Armenia (Armenia); Bogdanov, A. V., E-mail: bogdanov@csa.r [Institute for High Performance Computing and Information Systems (Russian Federation); Nyman, G., E-mail: nyman@chem.gu.s [University of Gothenburg, Department of Chemistry (Sweden)

    2008-05-15

    A new microirreversible 3D theory of quantum multichannel scattering in the three-body system is developed. The quantum approach is constructed on the generating trajectory tubes which allow taking into account influence of classical nonintegrability of the dynamical quantum system. When the volume of classical chaos in phase space is larger than the quantum cell in the corresponding quantum system, quantum chaos is generated. The probability of quantum transitions is constructed for this case. The collinear collision of the Li + (FH) {sup {yields}}(LiF) + H system is used for numerical illustration of a system generating quantum (wave) chaos.

  1. Sandia Energy - Quantum Optics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum Optics Home Energy Research EFRCs Solid-State Lighting Science EFRC Quantum Optics Quantum OpticsTara Camacho-Lopez2015-03-30T16:37:03+00:00 Quantum Optics with a Single...

  2. Hydroxide Degradation Pathways for Substituted Benzyltrimethyl Ammonium: A DFT Study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Long, Hai; Pivovar, Bryan S.

    2014-11-01

    The stability of cations used in the alkaline exchange membranes has been a major challenge. In this paper, degradation energy barriers were investigated by density functional theory for substituted benzyltrimethyl ammonium (BTMA+) cations. Findings show that electron-donating substituent groups at meta-position(s) of the benzyl ring could result in increased degradation barriers. However, after investigating more than thirty substituted BTMA+ cations, the largest improvement in degradation barrier found was only 6.7 kJ/mol. This suggests a modest (8×) improvement in stability for this type of approach may be possible, but for anything greater other approaches will need to be pursued.

  3. Uncertainty Quantification and Propagation in Nuclear Density Functional Theory

    SciTech Connect (OSTI)

    Schunck, N; McDonnell, J D; Higdon, D; Sarich, J; Wild, S M

    2015-03-17

    Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going eff orts seek to better root nuclear DFT in the theory of nuclear forces, energy functionals remain semi-phenomenological constructions that depend on a set of parameters adjusted to experimental data in fi nite nuclei. In this paper, we review recent eff orts to quantify the related uncertainties, and propagate them to model predictions. In particular, we cover the topics of parameter estimation for inverse problems, statistical analysis of model uncertainties and Bayesian inference methods. Illustrative examples are taken from the literature.

  4. Gauge Theories of Vector Particles

    DOE R&D Accomplishments [OSTI]

    Glashow, S. L.; Gell-Mann, M.

    1961-04-24

    The possibility of generalizing the Yang-Mills trick is examined. Thus we seek theories of vector bosons invariant under continuous groups of coordinate-dependent linear transformations. All such theories may be expressed as superpositions of certain "simple" theories; we show that each "simple theory is associated with a simple Lie algebra. We may introduce mass terms for the vector bosons at the price of destroying the gauge-invariance for coordinate-dependent gauge functions. The theories corresponding to three particular simple Lie algebras - those which admit precisely two commuting quantum numbers - are examined in some detail as examples. One of them might play a role in the physics of the strong interactions if there is an underlying super-symmetry, transcending charge independence, that is badly broken. The intermediate vector boson theory of weak interactions is discussed also. The so-called "schizon" model cannot be made to conform to the requirements of partial gauge-invariance.

  5. Electrical resistivity as quantum chaos

    SciTech Connect (OSTI)

    Laughlin, R.B.

    1987-08-01

    The physics of quantum transport is re-examined as a problem in quantum chaos. It is proposed that the ''random potential'' in which electrons in dirty metals move is not random at all, but rather any potential inducing the electron motion to be chaotic. The Liapunov characteristic exponent of classical electron motion in this potential is identified with the collision rate l/tau appearing in Ohm's law. A field theory for chaotic systems, analogous to that used to describe dirty metals, is developed and used to investigate the quantum Sinai billiard problem. It is shown that a noninteracting degenerate electron gas moving in this potential exhibits Drude conductivity in the limit h-bar ..-->.. 0. 15 refs., 4 figs.

  6. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT

    SciTech Connect (OSTI)

    Berardo, Enrico; Hu, Han -Shi; van Dam, Hubertus J. J.; Shevlin, Stephen A.; Woodley, Scott M.; Kowalski, Karol; Zwijnenburg, Martijn A.

    2014-02-26

    We have investigated the description of excited state relaxation in naked and hydrated TiO2 nanoparticles using Time-Dependent Density Functional Theory (TD-DFT) with three common hybrid exchange-correlation (XC) potentials; B3LYP, CAM-B3LYP and BHLYP. Use of TD-CAM-B3LYP and TD-BHLYP yields qualitatively similar results for all structures, which are also consistent with predictions of coupled cluster theory for small particles. TD-B3LYP, in contrast, is found to make rather different predictions; including apparent conical intersections for certain particles that are not observed with TD-CAM-B3LYP nor with TD-BHLYP. In line with our previous observations for vertical excitations, the issue with TD-B3LYP appears to be the inherent tendency of TD-B3LYP, and other XC potentials with no or a low percentage of Hartree-Fock Like Exchange, to spuriously stabilize the energy of charge-transfer (CT) states. Even in the case of hydrated particles, for which vertical excitations are generally well described with all XC potentials, the use of TD-B3LYP appears to result in CT-problems for certain particles. We hypothesize that the spurious stabilization of CT-states by TD-B3LYP even may drive the excited state optimizations to different excited state geometries than those obtained using TD-CAM-B3LYP or TD-BHLYP. In conclusion, focusing on the TD-CAM-B3LYP and TD-BHLYP results, excited state relaxation in naked and hydrated TiO2 nanoparticles is predicted to be associated with a large Stokes shift.

  7. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    SciTech Connect (OSTI)

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-12-15

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.

  8. Percolation theory and quantum critical systems: A new description of the critical behavior in Ce(Ru{sub 0.24}Fe{sub 0.76}){sub 2}Ge{sub 2}

    SciTech Connect (OSTI)

    Gaddy, John; Heitmann, Tom; Montfrooij, Wouter

    2014-05-07

    The onset of ordering in quantum critical systems is characterized by a competition between the Kondo shielding of magnetic moments and the ordering of these moments. We show how a distribution of Kondo shielding temperaturesresulting from chemical dopingleads to critical behavior whose main characteristics are given by percolation physics. With the aid of Monte Carlo computer simulations, we are able to infer the low temperature part of the distribution of shielding temperatures in heavily doped quantum critical Ce(Ru{sub 0.24}Fe{sub 0.76}){sub 2}Ge{sub 2}. Based on this distribution, we show that the ordering dynamicssuch as the growth of the correlation length upon coolingcan be understood by the spawning of magnetic clusters. Our findings explain why the search for universal exponents in quantum critical systems has been unsuccessful: the underlying percolation network associated with the chemical doping of quantum critical systems has to be incorporated in the modeling of these quantum critical systems.

  9. A quantum measure of the multiverse

    SciTech Connect (OSTI)

    Vilenkin, Alexander

    2014-05-01

    It has been recently suggested that probabilities of different events in the multiverse are given by the frequencies at which these events are encountered along the worldline of a geodesic observer (the ''watcher''). Here I discuss an extension of this probability measure to quantum theory. The proposed extension is gauge-invariant, as is the classical version of this measure. Observations of the watcher are described by a reduced density matrix, and the frequencies of events can be found using the decoherent histories formalism of Quantum Mechanics (adapted to open systems). The quantum watcher measure makes predictions in agreement with the standard Born rule of QM.

  10. Quantum Optics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum Optics - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs Advanced Nuclear

  11. Density functional theory based generalized effective fragment potential method

    SciTech Connect (OSTI)

    Nguyen, Kiet A. E-mail: ruth.pachter@wpafb.af.mil; Pachter, Ruth E-mail: ruth.pachter@wpafb.af.mil; Day, Paul N.

    2014-06-28

    We present a generalized Kohn-Sham (KS) density functional theory (DFT) based effective fragment potential (EFP2-DFT) method for the treatment of solvent effects. Similar to the original Hartree-Fock (HF) based potential with fitted parameters for water (EFP1) and the generalized HF based potential (EFP2-HF), EFP2-DFT includes electrostatic, exchange-repulsion, polarization, and dispersion potentials, which are generated for a chosen DFT functional for a given isolated molecule. The method does not have fitted parameters, except for implicit parameters within a chosen functional and the dispersion correction to the potential. The electrostatic potential is modeled with a multipolar expansion at each atomic center and bond midpoint using Stone's distributed multipolar analysis. The exchange-repulsion potential between two fragments is composed of the overlap and kinetic energy integrals and the nondiagonal KS matrices in the localized molecular orbital basis. The polarization potential is derived from the static molecular polarizability. The dispersion potential includes the intermolecular D3 dispersion correction of Grimme et al. [J. Chem. Phys. 132, 154104 (2010)]. The potential generated from the CAMB3LYP functional has mean unsigned errors (MUEs) with respect to results from coupled cluster singles, doubles, and perturbative triples with a complete basis set limit (CCSD(T)/CBS) extrapolation, of 1.7, 2.2, 2.0, and 0.5 kcal/mol, for the S22, water-benzene clusters, water clusters, and n-alkane dimers benchmark sets, respectively. The corresponding EFP2-HF errors for the respective benchmarks are 2.41, 3.1, 1.8, and 2.5 kcal/mol. Thus, the new EFP2-DFT-D3 method with the CAMB3LYP functional provides comparable or improved results at lower computational cost and, therefore, extends the range of applicability of EFP2 to larger system sizes.

  12. DFT modeling of adsorption onto uranium metal using large-scale parallel computing

    SciTech Connect (OSTI)

    Davis, N.; Rizwan, U.

    2013-07-01

    There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several un-relaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen. (authors)

  13. COLLOQUIUM: Quantum Mechanics and Spacetime Geometry | Princeton Plasma

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    Physics Lab February 25, 2014, 4:00pm to 5:30pm Colloquia MBG Auditorium COLLOQUIUM: Quantum Mechanics and Spacetime Geometry Professor Juan Maldacena Institute for Advanced Study Quantum mechanics is important for determining the geometry of spacetime. We will review the role of quantum fluctuations that determine the large scale structure of the universe. In some model universes we can give an alternative description of the physics in terms of a theory of particles that lives on its

  14. Quantum Chromodynamics and nuclear physics at extreme energy density. Progress report, May 1992--April 1993

    SciTech Connect (OSTI)

    Mueller, B.

    1993-05-15

    This report discusses research in the following topics: Hadron structure physics; relativistic heavy ion collisions; finite- temperature QCD; real-time lattice gauge theory; and studies in quantum field theory.

  15. Universality in dynamical formation of entanglement for quantum chaos

    SciTech Connect (OSTI)

    Kubotani, Hiroto; Toda, Mikito; Adachi, Satoshi [Institute of Physics, Faculty of Engineering, Kanagawa University, Yokohama 221-8686 (Japan); Department of Physics, Faculty of Science, Nara Women's University, Nara 630-8506 (Japan); Department of Physics, Faculty of Science, Tokyo Institute of Technology, Meguro 152-8550 (Japan)

    2006-09-15

    Dynamical formation of entanglement is studied for quantum chaotic biparticle systems. We find that statistical properties of the Schmidt eigenvalues for strong chaos are well described by the random matrix theory of the Laguerre unitary ensemble. This implies that entanglement formation for quantum chaos has universal properties, and does not depend on specific aspects of the systems.

  16. Manifestations of quantum phase transitions in transport through nanosystems

    SciTech Connect (OSTI)

    Pustilnik, Michael

    2014-08-28

    The award led to several important new results in theory of interacting low-dimensional systems. The results are relevant for both traditional condensed matter systems, such as quantum wires and quantum spin chains, and for the relatively new field of ultra-cold atomic gases.

  17. Flavored quantum Boltzmann equations

    SciTech Connect (OSTI)

    Cirigliano, Vincenzo; Lee, Christopher; Ramsey-Musolf, Michael J.; Tulin, Sean [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545 (United States); Center for Theoretical Physics, University of California, and Theoretical Physics Group, Lawrence Berkeley National Laboratory, Berkeley, California, 94720 (United States); Department of Physics, University of Wisconsin-Madison, 1150 University Avenue, Madison, Wisconsin, 53706 (United States) and Kellogg Radiation Laboratory, California Institute of Technology, Pasadena, California, 91125 (United States); Theory Group, TRIUMF, 4004 Wesbrook Mall, Vancouver, British Columbia, V6T 2A3 (Canada)

    2010-05-15

    We derive from first principles, using nonequilibrium field theory, the quantum Boltzmann equations that describe the dynamics of flavor oscillations, collisions, and a time-dependent mass matrix in the early universe. Working to leading nontrivial order in ratios of relevant time scales, we study in detail a toy model for weak-scale baryogenesis: two scalar species that mix through a slowly varying time-dependent and CP-violating mass matrix, and interact with a thermal bath. This model clearly illustrates how the CP asymmetry arises through coherent flavor oscillations in a nontrivial background. We solve the Boltzmann equations numerically for the density matrices, investigating the impact of collisions in various regimes.

  18. Photovoltaic Theory and Modeling - Energy Innovation Portal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Photovoltaic Theory and Modeling Los Alamos National Laboratory Contact LANL About This Technology Effect of Ligands on semiconductor QD DOS (quantum chemistry calculations) Effect of Ligands on semiconductor QD DOS (quantum chemistry calculations) Technology Marketing SummaryThe scientists developing this capability welcome the opportunity to unite with industry and advance its potential.DescriptionAs the solar industry works to build the infrastructure necessary to make electricity from

  19. Analysis of the spin Hall effect in CuIr alloys: Combined approach of density functional theory and Hartree-Fock approximation

    SciTech Connect (OSTI)

    Xu, Zhuo Gu, Bo; Mori, Michiyasu; Maekawa, Sadamichi; Ziman, Timothy

    2015-05-07

    We analyze the spin Hall effect in CuIr alloys in theory by the combined approach of the density functional theory (DFT) and Hartree-Fock (HF) approximation. The spin Hall angle (SHA) is obtained to be negative without the local correlation effects. After including the local correlation effects of the 5d orbitals of Ir impurities, the SHA becomes positive with realistic correlation parameters and consistent with experiment [Niimi et al., Phys. Rev. Lett. 106, 126601 (2011)]. Moreover, our analysis shows that the DFT?+?HF approach is a convenient and general method to study the influence of local correlation effects on the spin Hall effect.

  20. Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Santana Palacio, Juan A; Krogel, Jaron T; Kim, Jeongnim; Kent, Paul R; Reboredo, Fernando A

    2015-01-01

    We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy asmore » a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.« less

  1. [Mathematics and string theory]. Progress report [August 1, 1992--July 31, 1993

    SciTech Connect (OSTI)

    Jaffe, A.; Yau, Shing-Tung

    1993-07-01

    Work on this grant was centered on connections between non- commutative geometry and physics. Topics covered included: cyclic cohomology, non-commutative manifolds, index theory, reflection positivity, space quantization, quantum groups, number theory, etc.

  2. Naked singularities and quantum gravity

    SciTech Connect (OSTI)

    Harada, Tomohiro; Iguchi, Hideo; Nakao, Ken-ichi; Singh, T. P.; Tanaka, Takahiro; Vaz, Cenalo

    2001-08-15

    There are known models of spherical gravitational collapse in which the collapse ends in a naked shell-focusing singularity for some initial data. If a massless scalar field is quantized on the classical background provided by such a star, it is found that the outgoing quantum flux of the scalar field diverges in the approach to the Cauchy horizon. We argue that the semiclassical approximation (i.e., quantum field theory on a classical curved background) used in these analyses ceases to be valid about one Planck time before the epoch of naked singularity formation, because by then the curvature in the central region of the star reaches the Planck scale. It is shown that during the epoch in which the semiclassical approximation is valid, the total emitted energy is about one Planck unit, and is not divergent. We also argue that back reaction in this model does not become important so long as gravity can be treated classically. It follows that the further evolution of the star will be determined by quantum gravitational effects, and without invoking quantum gravity it is not possible to say whether the star radiates away on a short time scale or settles down into a black hole state.

  3. Neutrino Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Neutrino Theory Neutrino Theory Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email Neutrino Theory solar neutrino Figure 1: Impact of the solar neutrino mass splitting on collective oscillations of supernova neutrinos. Notice that while the strictly vanishing splitting gives the two-flavor result, even a tiny nonzero value qualitatively changes the answer. From [1]. Neutrino physics underwent

  4. Nonlinear quantum electrodynamics in vacuum and plasmas

    SciTech Connect (OSTI)

    Brodin, Gert; Lundin, Joakim; Marklund, Mattias

    2010-12-14

    We consider high field physics due to quantum electrodynamics, in particular those that can be studied in the next generation of laser facilities. Effective field theories based on the Euler-Heisenberg Lagrangian are briefly reviewed, and examples involving plasma- and vacuum physics are given.

  5. Graph Theory

    SciTech Connect (OSTI)

    Sanfilippo, Antonio P.

    2005-12-27

    Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for the representation of grammar formalisms.

  6. Quantum Fuel Systems Technologies Worldwide Inc Quantum Technologies...

    Open Energy Info (EERE)

    Fuel Systems Technologies Worldwide Inc Quantum Technologies Jump to: navigation, search Name: Quantum Fuel Systems Technologies Worldwide Inc (Quantum Technologies) Place: Irvine,...

  7. Microscopic Theory of Nuclear Fission: Recent Highlights | Argonne...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    world, a predictive theory of fission should instead be based solely on quantum many-body methods and our best knowledge of nuclear forces. Today, there is a consensus that...

  8. Effective Field Theory of Fractional Quantized Hall Nematics (Journal

    Office of Scientific and Technical Information (OSTI)

    Article) | SciTech Connect Effective Field Theory of Fractional Quantized Hall Nematics Citation Details In-Document Search Title: Effective Field Theory of Fractional Quantized Hall Nematics We present a Landau-Ginzburg theory for a fractional quantized Hall nematic state and the transition to it from an isotropic fractional quantum Hall state. This justifies Lifshitz-Chern-Simons theory - which is shown to be its dual - on a more microscopic basis and enables us to compute a ground state

  9. Effective Field Theory of Fractional Quantized Hall Nematics (Journal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Article) | SciTech Connect Effective Field Theory of Fractional Quantized Hall Nematics Citation Details In-Document Search Title: Effective Field Theory of Fractional Quantized Hall Nematics We present a Landau-Ginzburg theory for a fractional quantized Hall nematic state and the transition to it from an isotropic fractional quantum Hall state. This justifies Lifshitz-Chern-Simons theory - which is shown to be its dual - on a more microscopic basis and enables us to compute a ground state

  10. Spectroscopic properties of colloidal indium phosphide quantum wires

    SciTech Connect (OSTI)

    Wang, Lin-Wang; Wang, Fudong; Yu, Heng; Li, Jingbo; Hang, Qingling; Zemlyanov, Dmitry; Gibbons, Patrick C.; Wang, Lin-Wang; Janes, David B.; Buhro, William E.

    2008-07-11

    Colloidal InP quantum wires are grown by the solution-liquid-solid (SLS) method, and passivated with the traditional quantum dots surfactants 1-hexadecylamine and tri-n-octylphosphine oxide. The size dependence of the band gaps in the wires are determined from the absorption spectra, and compared to other experimental results for InP quantum dots and wires, and to the predictions of theory. The photoluminescence behavior of the wires is also investigated. Efforts to enhance photoluminescence efficiencies through photochemical etching in the presence of HF result only in photochemical thinning or photo-oxidation, without a significant influence on quantum-wire photoluminescence. However, photo-oxidation produces residual dot and rod domains within the wires, which are luminescent. The results establish that the quantum-wire band gaps are weakly influenced by the nature of the surface passivation, and that colloidal quantum wires have intrinsically low photoluminescence efficiencies.

  11. Selectivity in multiple quantum nuclear magnetic resonance

    SciTech Connect (OSTI)

    Warren, W.S.

    1980-11-01

    The observation of multiple-quantum nuclear magnetic resonance transitions in isotropic or anisotropic liquids is shown to give readily interpretable information on molecular configurations, rates of motional processes, and intramolecular interactions. However, the observed intensity of high multiple-quantum transitions falls off dramatically as the number of coupled spins increases. The theory of multiple-quantum NMR is developed through the density matrix formalism, and exact intensities are derived for several cases (isotropic first-order systems and anisotropic systems with high symmetry) to shown that this intensity decrease is expected if standard multiple-quantum pulse sequences are used. New pulse sequences are developed which excite coherences and produce population inversions only between selected states, even though other transitions are simultaneously resonant. One type of selective excitation presented only allows molecules to absorb and emit photons in groups of n. Coherent averaging theory is extended to describe these selective sequences, and to design sequences which are selective to arbitrarily high order in the Magnus expansion. This theory and computer calculations both show that extremely good selectivity and large signal enhancements are possible.

  12. Quantum stochastic thermodynamic on harmonic networks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Deffner, Sebastian

    2016-01-04

    Fluctuation theorems are symmetry relations for the probability to observe an amount of entropy production in a finite-time process. In a recent paper Pigeon et al (2016 New. J. Phys. 18 013009) derived fluctuation theorems for harmonic networks by means of the large deviation theory. Furthermore, their novel approach is illustrated with various examples of experimentally relevant systems. As a main result, however, Pigeon et al provide new insight how to consistently formulate quantum stochastic thermodynamics, and provide new and robust tools for the study of the thermodynamics of quantum harmonic networks.

  13. Finite field-dependent symmetries in perturbative quantum gravity

    SciTech Connect (OSTI)

    Upadhyay, Sudhaker

    2014-01-15

    In this paper we discuss the absolutely anticommuting nilpotent symmetries for perturbative quantum gravity in general curved spacetime in linear and non-linear gauges. Further, we analyze the finite field-dependent BRST (FFBRST) transformation for perturbative quantum gravity in general curved spacetime. The FFBRST transformation changes the gauge-fixing and ghost parts of the perturbative quantum gravity within functional integration. However, the operation of such symmetry transformation on the generating functional of perturbative quantum gravity does not affect the theory on physical ground. The FFBRST transformation with appropriate choices of finite BRST parameter connects non-linear CurciFerrari and Landau gauges of perturbative quantum gravity. The validity of the results is also established at quantum level using BatalinVilkovisky (BV) formulation. -- Highlights: The perturbative quantum gravity is treated as gauge theory. BRST and anti-BRST transformations are developed in linear and non-linear gauges. BRST transformation is generalized by making it finite and field dependent. Connection between linear and non-linear gauges is established. Using BV formulation the results are established at quantum level also.

  14. Relativistic Quantum Scars

    SciTech Connect (OSTI)

    Huang, Liang; Lai Yingcheng; Ferry, David K.; Goodnick, Stephen M.; Akis, Richard

    2009-07-31

    The concentrations of wave functions about classical periodic orbits, or quantum scars, are a fundamental phenomenon in physics. An open question is whether scarring can occur in relativistic quantum systems. To address this question, we investigate confinements made of graphene whose classical dynamics are chaotic and find unequivocal evidence of relativistic quantum scars. The scarred states can lead to strong conductance fluctuations in the corresponding open quantum dots via the mechanism of resonant transmission.

  15. Quantum nonlinear resonance and quantum chaos in Aharonov-Bohm oscillations in mesoscopic semiconductor rings

    SciTech Connect (OSTI)

    Berman, G.P. [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)] [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Bulgakov, E.N. [Kirensky Institute of Physics, 660036, Krasnoyarsk (Russia)] [Kirensky Institute of Physics, 660036, Krasnoyarsk (Russia); Campbell, D.K. [Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801-3080 (United States)] [Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801-3080 (United States); Krive, I.V. [Institute for Low Temperature Physics and Engineering, Ukrainian Academy of Sciences, 310164, Kharkov (Ukraine)] [Institute for Low Temperature Physics and Engineering, Ukrainian Academy of Sciences, 310164, Kharkov (Ukraine)

    1997-10-01

    We consider Aharonov-Bohm oscillations in a mesoscopic semiconductor ring threaded by both a constant magnetic flux and a time-dependent, resonant magnetic field with one or two frequencies. Working in the ballistic regime, we establish that the theory of {open_quotes}quantum nonlinear resonance{close_quotes} applies, and thus that this system represents a possible solid-state realization of {open_quotes}quantum nonlinear resonance{close_quotes} and {open_quotes}quantum chaos.{close_quotes} In particular, we investigate the behavior of the time-averaged electron energy at zero temperature in the regimes of (i) an isolated quantum nonlinear resonance and (ii) the transition to quantum chaos, when two quantum nonlinear resonances overlap. The time-averaged energy exhibits sharp resonant behavior as a function of the applied constant magnetic flux, and has a staircase dependence on the amplitude of the external time-dependent field. In the chaotic regime, the resonant behavior exhibits complex structure as a function of flux and frequency. We compare and contrast the quantum chaos expected in these mesoscopic {open_quotes}solid-state atoms{close_quotes} with that observed in Rydberg atoms in microwave fields, and discuss the prospects for experimental observation of the effects we predict. {copyright} {ital 1997} {ital The American Physical Society}

  16. Exploring the interaction between lithium ion and defective graphene surface using dispersion corrected DFT studies

    SciTech Connect (OSTI)

    Vijayakumar, M.; Hu, Jian Z.

    2013-10-15

    To analyze the lithium ion interaction with realistic graphene surfaces, we carried out dispersion corrected DFT-D3 studies on graphene with common point defects and chemisorbed oxygen containing functional groups along with defect free graphene surface. Our study reveals that, the interaction between lithium ion (Li+) and graphene is mainly through the delocalized ? electron of pure graphene layer. However, the oxygen containing functional groups pose high adsorption energy for lithium ion due to the Li-O ionic bond formation. Similarly, the point defect groups interact with lithium ion through possible carbon dangling bonds and/or cation-? type interactions. Overall these defect sites render a preferential site for lithium ions compared with pure graphene layer. Based on these findings, the role of graphene surface defects in lithium battery performance were discussed.

  17. Scalable optical quantum computer

    SciTech Connect (OSTI)

    Manykin, E A; Mel'nichenko, E V [Institute for Superconductivity and Solid-State Physics, Russian Research Centre 'Kurchatov Institute', Moscow (Russian Federation)

    2014-12-31

    A way of designing a scalable optical quantum computer based on the photon echo effect is proposed. Individual rare earth ions Pr{sup 3+}, regularly located in the lattice of the orthosilicate (Y{sub 2}SiO{sub 5}) crystal, are suggested to be used as optical qubits. Operations with qubits are performed using coherent and incoherent laser pulses. The operation protocol includes both the method of measurement-based quantum computations and the technique of optical computations. Modern hybrid photon echo protocols, which provide a sufficient quantum efficiency when reading recorded states, are considered as most promising for quantum computations and communications. (quantum computer)

  18. Quantum singularities in the BTZ spacetime

    SciTech Connect (OSTI)

    Pitelli, Joao Paulo M.; Letelier, Patricio S.

    2008-06-15

    The spinless Banados-Teiltelboim-Zanelli spacetime is considered in the quantum theory context. Specifically, we study the case of a negative mass parameter using quantum test particles obeying the Klein-Gordon and Dirac equations. We study if this classical singular spacetime, with a naked singularity at the origin, remains singular when tested with quantum particles. The need for additional information near the origin is confirmed for massive scalar particles and all of the possible boundary conditions necessary to turn the spatial portion of the wave operator self-adjoint are found. When tested by massless scalar particles or fermions, the singularity is ''healed'' and no extra boundary condition is needed. Near infinity, no boundary conditions are necessary.

  19. Quantum-mechanical picture of peripheral chiral dynamics (Journal Article)

    Office of Scientific and Technical Information (OSTI)

    | SciTech Connect Quantum-mechanical picture of peripheral chiral dynamics Citation Details In-Document Search Title: Quantum-mechanical picture of peripheral chiral dynamics The nucleon's peripheral transverse charge and magnetization densities are computed in chiral effective field theory. The densities are represented in first-quantized form, as overlap integrals of chiral light-front wave functions describing the transition of the nucleon to soft pion-nucleon intermediate states. The

  20. Quantum chaos in compact lattice QED

    SciTech Connect (OSTI)

    Berg, B.A. [Department of Physics, The Florida State University, Tallahassee, Florida 32306 (United States)] [Department of Physics, The Florida State University, Tallahassee, Florida 32306 (United States); [Supercomputer Computations Research Institute, The Florida State University, Tallahassee, Florida 32306 (United States); Markum, H. [Institut fuer Kernphysik, Technische Universitaet Wien, A-1040 Vienna (Austria)] [Institut fuer Kernphysik, Technische Universitaet Wien, A-1040 Vienna (Austria); Pullirsch, R. [Department of Physics, The Florida State University, Tallahassee, Florida 32306 (United States)] [Department of Physics, The Florida State University, Tallahassee, Florida 32306 (United States); [Institut fuer Kernphysik, Technische Universitaet Wien, A-1040 Vienna (Austria)

    1999-05-01

    Complete eigenvalue spectra of the staggered Dirac operator in quenched 4D compact QED are studied on 8{sup 3}{times}4 and 8{sup 3}{times}6 lattices. We investigate the behavior of the nearest-neighbor spacing distribution P(s) as a measure of the fluctuation properties of the eigenvalues in the strong coupling and the Coulomb phase. In both phases we find agreement with the Wigner surmise of the unitary ensemble of random-matrix theory indicating quantum chaos. Combining this with previous results on QCD, we conjecture that quite generally the non-linear couplings of quantum field theories lead to a chaotic behavior of the eigenvalues of the Dirac operator. {copyright} {ital 1999} {ital The American Physical Society}

  1. Plasmon modes of metallic nanowires including quantum nonlocal effects

    SciTech Connect (OSTI)

    Moradi, Afshin

    2015-03-15

    The properties of electrostatic surface and bulk plasmon modes of cylindrical metallic nanowires are investigated, using the quantum hydrodynamic theory of plasmon excitation which allows an analytical study of quantum tunneling effects through the Bohm potential term. New dispersion relations are obtained for each type of mode and their differences with previous treatments based on the standard hydrodynamic model are analyzed in detail. Numerical results show by considering the quantum effects, as the value of wave number increases, the surface modes are slightly red-shifted first and then blue-shifted while the bulk modes are blue-shifted.

  2. Group action in topos quantum physics

    SciTech Connect (OSTI)

    Flori, C.

    2013-03-15

    Topos theory has been suggested first by Isham and Butterfield, and then by Isham and Doering, as an alternative mathematical structure within which to formulate physical theories. In particular, it has been used to reformulate standard quantum mechanics in such a way that a novel type of logic is used to represent propositions. In this paper, we extend this formulation to include the notion of a group and group transformation in such a way that we overcome the problem of twisted presheaves. In order to implement this we need to change the type of topos involved, so as to render the notion of continuity of the group action meaningful.

  3. First principles DFT study of ferromagnetism in SnO{sub 2} induced by doped group 1A and 2A non-magnetic elements X (X=Li, Na, K, Be, Mg, Ca)

    SciTech Connect (OSTI)

    Chakraborty, Brahmananda Ramaniah, Lavanya M.

    2014-04-24

    Transition metal - free - ferromagnetism in diluted magnetic semiconductors (DMS) is of much current interest in the search for more efficient DMS materials for spintronic applications. Here, we report the results of our first principles density functional theory (DFT) study on impurity - induced ferromagnetism in non-magnetic SnO{sub 2} by a non-magnetic impurity. The impurities considered are sp-type of group 1A and 2A elements X (X = Li, Na, K, Be, Mg, Ca). Even a single atom of the group 1A elements makes the system magnetic, whereas for the group 2A elements Ca and Mg, a higher doping is required to induce ferromagnetism. For all the elements studied, the magnetic moment appears to increase with the doping concentration, at least at certain impurity separations, which is a positive indicator for practical applications.

  4. Quantum skew divergence

    SciTech Connect (OSTI)

    Audenaert, Koenraad M. R.

    2014-11-15

    In this paper, we study the quantum generalisation of the skew divergence, which is a dissimilarity measure between distributions introduced by Lee in the context of natural language processing. We provide an in-depth study of the quantum skew divergence, including its relation to other state distinguishability measures. Finally, we present a number of important applications: new continuity inequalities for the quantum Jensen-Shannon divergence and the Holevo information, and a new and short proof of Bravyi's Small Incremental Mixing conjecture.

  5. Criteria for quantum chaos

    SciTech Connect (OSTI)

    Heller, E.J. (Los Alamos National Lab., Albuquerque, NM); Davis, M.J.

    1982-06-10

    This paper reviews some of the opinions on quantum chaos put forth at the 1981 American Conference on Theoretical Chemistry and presents evidence to support the author's point of view. The degree of correspondence between classical and quantum onset and extent of chaos differs markedly according to the definition adopted for quantum chaos. At one extreme, a quantum generalization of the classical Kolmolgorov entropy which give zero entrophy for quantum systems with a discrete spectrum regardless of the classical properties, was a suitable foundation for the definition of quantum chaos. At the other, the quantum phase space definition shows generally excellent correspondence to the classical phase space measures. The authors preferred this approach. Another point of controversy is the question of whether the spectrum of energy levels (or its variation with some parameter of the Hamiltonian) is enough to characterize the quantum chaos (or lack of it), or whether more information is needed (i.e., eigenfunctions). The authors conclude that one does not want to rely upon eigenvalues alone to characterize the degree of chaos in the quantum dynamics.

  6. Integrable perturbations of conformal field theories and Yetter-Drinfeld modules

    SciTech Connect (OSTI)

    Bücher, David; Runkel, Ingo

    2014-11-15

    In this paper we relate a problem in representation theory — the study of Yetter-Drinfeld modules over certain braided Hopf algebras — to a problem in two-dimensional quantum field theory, namely, the identification of integrable perturbations of a conformal field theory. A prescription that parallels Lusztig's construction allows one to read off the quantum group governing the integrable symmetry. As an example, we illustrate how the quantum group for the loop algebra of sl(2) appears in the integrable structure of the perturbed uncompactified and compactified free boson.

  7. Comparison of the attempts of quantum discord and quantum entanglement...

    Office of Scientific and Technical Information (OSTI)

    Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; CAPTURE; ENTROPY; MIXED STATES; PURE STATES; QUANTUM ENTANGLEMENT MATHEMATICAL LOGIC; PHYSICAL PROPERTIES; ...

  8. Generalised BRST symmetry and gaugeon formalism for perturbative quantum gravity: Novel observation

    SciTech Connect (OSTI)

    Upadhyay, Sudhaker

    2014-05-15

    In this paper the novel features of Yokoyama gaugeon formalism are stressed out for the theory of perturbative quantum gravity in the Einstein curved spacetime. The quantum gauge transformations for the theory of perturbative gravity are demonstrated in the framework of gaugeon formalism. These quantum gauge transformations lead to renormalised gauge parameter. Further, we analyse the BRST symmetric gaugeon formalism which embeds more acceptable KugoOjima subsidiary condition. Further, the BRST symmetry is made finite and field-dependent. Remarkably, the Jacobian of path integral under finite and field-dependent BRST symmetry amounts to the exact gaugeon action in the effective theory of perturbative quantum gravity. -- Highlights: We analyse the perturbative gravity in gaugeon formalism. The generalisation of BRST transformation is also studied in this context. Within the generalised BRST framework we found the exact gaugeon modes in the theory.

  9. Quantum physics and human values

    SciTech Connect (OSTI)

    Stapp, H.P.

    1989-09-01

    This report discusses the following concepts: the quantum conception of nature; the quantum conception of man; and the impact upon human values. (LSP).

  10. Combinatorial density functional theory-based screening of surface alloys for the oxygen reduction reaction.

    SciTech Connect (OSTI)

    Greeley, J.; Norskov, J.; Center for Nanoscale Materials; Technical Univ. of Denmark

    2009-03-26

    A density functional theory (DFT) -based, combinatorial search for improved oxygen reduction reaction (ORR) catalysts is presented. A descriptor-based approach to estimate the ORR activity of binary surface alloys, wherein alloying occurs only in the surface layer, is described, and rigorous, potential-dependent computational tests of the stability of these alloys in aqueous, acidic environments are presented. These activity and stability criteria are applied to a database of DFT calculations on nearly 750 binary transition metal surface alloys; of these, many are predicted to be active for the ORR but, with few exceptions, they are found to be thermodynamically unstable in the acidic environments typical of low-temperature fuel cells. The results suggest that, absent other thermodynamic or kinetic mechanisms to stabilize the alloys, surface alloys are unlikely to serve as useful ORR catalysts over extended periods of operation.

  11. Quantum plasmonic sensing

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Fan, Wenjiang; Lawrie, Benjamin J.; Pooser, Raphael C.

    2015-11-04

    Surface plasmon resonance (SPR) sensors can reach the quantum noise limit of the optical readout field in various configurations. We demonstrate that two-mode intensity squeezed states produce a further enhancement in sensitivity compared with a classical optical readout when the quantum noise is used to transduce an SPR sensor signal in the Kretschmann configuration. The quantum noise reduction between the twin beams when incident at an angle away from the plasmonic resonance, combined with quantum noise resulting from quantum anticorrelations when on resonance, results in an effective SPR-mediated modulation that yields a measured sensitivity 5 dB better than that withmore » a classical optical readout in this configuration. Furthermore, the theoretical potential of this technique points to resolving particle concentrations with more accuracy than is possible via classical approaches to optical transduction.« less

  12. Quantum plasmonic sensing

    SciTech Connect (OSTI)

    Fan, Wenjiang; Lawrie, Benjamin J.; Pooser, Raphael C.

    2015-11-04

    Surface plasmon resonance (SPR) sensors can reach the quantum noise limit of the optical readout field in various configurations. We demonstrate that two-mode intensity squeezed states produce a further enhancement in sensitivity compared with a classical optical readout when the quantum noise is used to transduce an SPR sensor signal in the Kretschmann configuration. The quantum noise reduction between the twin beams when incident at an angle away from the plasmonic resonance, combined with quantum noise resulting from quantum anticorrelations when on resonance, results in an effective SPR-mediated modulation that yields a measured sensitivity 5 dB better than that with a classical optical readout in this configuration. Furthermore, the theoretical potential of this technique points to resolving particle concentrations with more accuracy than is possible via classical approaches to optical transduction.

  13. Generalized contexts and consistent histories in quantum mechanics

    SciTech Connect (OSTI)

    Losada, Marcelo; Laura, Roberto

    2014-05-15

    We analyze a restriction of the theory of consistent histories by imposing that a valid description of a physical system must include quantum histories which satisfy the consistency conditions for all states. We prove that these conditions are equivalent to imposing the compatibility conditions of our formalism of generalized contexts. Moreover, we show that the theory of consistent histories with the consistency conditions for all states and the formalism of generalized context are equally useful representing expressions which involve properties at different times.

  14. Quantum discord with weak measurements

    SciTech Connect (OSTI)

    Singh, Uttam Pati, Arun Kumar

    2014-04-15

    Weak measurements cause small change to quantum states, thereby opening up the possibility of new ways of manipulating and controlling quantum systems. We ask, can weak measurements reveal more quantum correlation in a composite quantum state? We prove that the weak measurement induced quantum discord, called as the super quantum discord, is always larger than the quantum discord captured by the strong measurement. Moreover, we prove the monotonicity of the super quantum discord as a function of the measurement strength and in the limit of strong projective measurement the super quantum discord becomes the normal quantum discord. We find that unlike the normal discord, for pure entangled states, the super quantum discord can exceed the quantum entanglement. Our results provide new insights on the nature of quantum correlation and suggest that the notion of quantum correlation is not only observer dependent but also depends on how weakly one perturbs the composite system. We illustrate the key results for pure as well as mixed entangled states. -- Highlights: Introduced the role of weak measurements in quantifying quantum correlation. We have introduced the notion of the super quantum discord (SQD). For pure entangled state, we show that the SQD exceeds the entanglement entropy. This shows that quantum correlation depends not only on observer but also on measurement strength.

  15. National Computational Infrastructure for Lattice Gauge Theory

    SciTech Connect (OSTI)

    Brower, Richard C.

    2014-04-15

    SciDAC-2 Project The Secret Life of Quarks: National Computational Infrastructure for Lattice Gauge Theory, from March 15, 2011 through March 14, 2012. The objective of this project is to construct the software needed to study quantum chromodynamics (QCD), the theory of the strong interactions of sub-atomic physics, and other strongly coupled gauge field theories anticipated to be of importance in the energy regime made accessible by the Large Hadron Collider (LHC). It builds upon the successful efforts of the SciDAC-1 project National Computational Infrastructure for Lattice Gauge Theory, in which a QCD Applications Programming Interface (QCD API) was developed that enables lattice gauge theorists to make effective use of a wide variety of massively parallel computers. This project serves the entire USQCD Collaboration, which consists of nearly all the high energy and nuclear physicists in the United States engaged in the numerical study of QCD and related strongly interacting quantum field theories. All software developed in it is publicly available, and can be downloaded from a link on the USQCD Collaboration web site, or directly from the github repositories with entrance linke http://usqcd-software.github.io

  16. SU{sub {ital q}}(2) lattice gauge theory

    SciTech Connect (OSTI)

    Bimonte, G.; Stern, A.; Vitale, P.

    1996-07-01

    We reformulate the Hamiltonian approach to lattice gauge theories such that, at the classical level, the gauge group does not act canonically, but instead as a Poisson-Lie group. At the quantum level, the symmetry gets promoted to a quantum group gauge symmetry. The theory depends on two parameters: the deformation parameter {lambda} and the lattice spacing {ital a}. We show that the system of Kogut and Susskind is recovered when {lambda}{r_arrow}0, while QCD is recovered in the continuum limit (for any {lambda}). We, thus, have the possibility of having a two-parameter regularization of QCD. {copyright} {ital 1996 The American Physical Society.}

  17. Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa{sub 2}X{sub 4} (X = S, Se): DFT study

    SciTech Connect (OSTI)

    Reshak, A.H.; Khan, Saleem Ayaz

    2013-11-15

    Graphical abstract: - Highlights: FPLAPW method is used for calculating the electronic and optical properties of CdGa{sub 2}X{sub 4}. Electronic and optical properties were calculated using LDA, GGA, EVGGA and mBJ. Band gap conformed that CdGa{sub 2}X{sub 4} are semiconductors fit for UV and visible light. The ECD shows that change in the bond length and bond nature affect the band gap. The dielectric tensor components and its derivatives show considerable anisotropy. - Abstract: A density functional theory (DFT) based on full potential linear augmented plane wave (FPLAPW) was used for calculating the electronic structure, charge density and optical properties of CdGa{sub 2}X{sub 4} (X = S, Se) compounds. Local density approximation (LDA), generalized gradient approximation (GGA), Engle Vasko generalized gradient approximation (EVGGA) and recently modified BeckeJohnson (mBJ) were applied to calculate the band structure, total and partial density of states. The investigation of band structures and density of states of CdGa{sub 2}X{sub 4} (X = S, Se) elucidate that mBJ potential show close agreement to the experimental results. The mBJ potential was selected for further explanation of optical properties of CdGa{sub 2}X{sub 4} (X = S, Se). The study of electronic charge density contours shows that change in the bond lengths and bond nature affect the band gap of the compounds. The two non-zero dielectric tensor components and its derivatives show considerable anisotropy between the perpendicular and parallel components. The present work provide accurate information about the combination (hybridization) of orbital, formation of bands and dispersion of non-zero tensor components of CdGa{sub 2}X{sub 4} (X = S, Se)

  18. On quantum Rnyi entropies: A new generalization and some properties

    SciTech Connect (OSTI)

    Mller-Lennert, Martin; Dupuis, Frdric; Szehr, Oleg; Fehr, Serge; Tomamichel, Marco

    2013-12-15

    The Rnyi entropies constitute a family of information measures that generalizes the well-known Shannon entropy, inheriting many of its properties. They appear in the form of unconditional and conditional entropies, relative entropies, or mutual information, and have found many applications in information theory and beyond. Various generalizations of Rnyi entropies to the quantum setting have been proposed, most prominently Petz's quasi-entropies and Renner's conditional min-, max-, and collision entropy. However, these quantum extensions are incompatible and thus unsatisfactory. We propose a new quantum generalization of the family of Rnyi entropies that contains the von Neumann entropy, min-entropy, collision entropy, and the max-entropy as special cases, thus encompassing most quantum entropies in use today. We show several natural properties for this definition, including data-processing inequalities, a duality relation, and an entropic uncertainty relation.

  19. Direct measure of quantum correlation

    SciTech Connect (OSTI)

    Yu, Chang-shui [School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China); H. H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol BS8 1TL (United Kingdom); Zhao, Haiqing [School of Science, Dalian Jiaotong University, Dalian 116028 (China)

    2011-12-15

    The quantumness of the correlation known as quantum correlation is usually measured by quantum discord. So far various quantum discords can be roughly understood as indirect measure by some special discrepancy of two quantities. We present a direct measure of quantum correlation by revealing the difference between the structures of classically and quantum correlated states. Our measure explicitly includes the contributions of the inseparability and local nonorthogonality of the eigenvectors of a density matrix. Besides its relatively easy computability, our measure can provide a unified understanding of quantum correlation of all the present versions.

  20. Temperature effects on prevalent structures of hydrated Fe{sup +} complexes: Infrared spectroscopy and DFT calculations of Fe{sup +}(H{sub 2}O){sub n} (n = 3–8)

    SciTech Connect (OSTI)

    Ohashi, Kazuhiko Sekiya, Hiroshi; Sasaki, Jun; Yamamoto, Gun; Judai, Ken; Nishi, Nobuyuki

    2014-12-07

    Hydrated Fe{sup +} ions are produced in a laser-vaporization cluster source of a triple quadrupole mass spectrometer. The Fe{sup +}(H{sub 2}O){sub n} (n = 3–8) complexes are mass-selected and probed with infrared (IR) photodissociation spectroscopy in the OH-stretch region. Density functional theory (DFT) calculations are also carried out for analyzing the experimental IR spectra and for evaluating thermodynamic quantities of low-lying isomers. Solvation through H-bonding instead of direct coordination to Fe{sup +} is observed already at n = 3, indicating the completion of the first hydration shell with two H{sub 2}O molecules. Size dependent variations in the spectra for n = 5–7 provide evidence for the second-shell completion at n = 6, where a linearly coordinated Fe{sup +}(H{sub 2}O){sub 2} subunit is solvated with four H{sub 2}O molecules. Overall spectral features for n = 3–8 agree well with those predicted for 2-coordinated structures. DFT calculations predict that such 2-coordinated structures are lowest in energy for smaller n. However, 4-coordinated isomers are predicted to be more stable for n = 7 and 8; the energy ordering is in conflict with the IR spectroscopic observation. Examination of free energy as a function of temperature suggests that the ordering of the isomers at warmer temperatures can be different from the ordering near 0 K. For n = 7 and 8, the 4-coordinated isomers should be observed at low temperatures because they are lowest in enthalpy. Meanwhile, outer-shell waters in the 2-coordinated structures are bound less rigidly; their contribution to entropy is rather large. The 2-coordinated structures become abundant at warmer temperatures, owing to the entropy effect.

  1. The promise of quantum simulation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Muller, Richard P.; Blume-Kohout, Robin

    2015-07-21

    In this study, quantum simulations promise to be one of the primary applications of quantum computers, should one be constructed. This article briefly summarizes the history of quantum simulation in light of the recent result of Wang and co-workers, demonstrating calculation of the ground and excited states for a HeH+ molecule, and concludes with a discussion of why this and other recent progress in the field suggest that quantum simulations of quantum chemistry have a bright future.

  2. Values and the quantum conception of man

    SciTech Connect (OSTI)

    Stapp, H.P.

    1995-06-01

    Classical mechanics is based upon a mechanical picture of nature that is fundamentally incorrect. It has been replaced at the basic level by a radically different theory: quantum mechanics. This change entails an enormous shift in one`s basic conception of nature, one that can profoundly alter the scientific image of man himself. Self-image is the foundation of values, and the replacement of the mechanistic self-image derived from classical mechanics by one concordant with quantum mechanics may provide the foundation of a moral order better suited to today`s times, a self-image that endows human life with meaning, responsibility, and a deeper linkage to nature as a whole.

  3. Quantum steady computation

    SciTech Connect (OSTI)

    Castagnoli, G. )

    1991-08-10

    This paper reports that current conceptions of quantum mechanical computers inherit from conventional digital machines two apparently interacting features, machine imperfection and temporal development of the computational process. On account of machine imperfection, the process would become ideally reversible only in the limiting case of zero speed. Therefore the process is irreversible in practice and cannot be considered to be a fundamental quantum one. By giving up classical features and using a linear, reversible and non-sequential representation of the computational process - not realizable in classical machines - the process can be identified with the mathematical form of a quantum steady state. This form of steady quantum computation would seem to have an important bearing on the notion of cognition.

  4. Hybrid Rotaxanes: Interlocked Structures for Quantum Computing...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    based on molecular magnets that may make them suitable as qubits for quantum computers. Chemistry Aids Quantum Computing Quantum bits or qubits are the fundamental...

  5. Sandia Energy - 'Giant' Nanocrystal Quantum Dots

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    'Giant' Nanocrystal Quantum Dots Home Energy Research EFRCs Solid-State Lighting Science EFRC 'Giant' Nanocrystal Quantum Dots 'Giant' Nanocrystal Quantum DotsTara...

  6. Investigation of possible observable e ects in a proposed theory of physics

    SciTech Connect (OSTI)

    Freidan, Daniel

    2015-03-31

    The work supported by this grant produced rigorous mathematical results on what is possible in quantum field theory. Quantum field theory is the well-established mathematical language for fundamental particle physics, for critical phenomena in condensed matter physics, and for Physical Mathematics (the numerous branches of Mathematics that have benefitted from ideas, constructions, and conjectures imported from Theoretical Physics). Proving rigorous constraints on what is possible in quantum field theories thus guides the field, puts actual constraints on what is physically possible in physical or mathematical systems described by quantum field theories, and saves the community the effort of trying to do what is proved impossible. Results were obtained in two dimensional qft (describing, e.g., quantum circuits) and in higher dimensional qft. Rigorous bounds were derived on basic quantities in 2d conformal field theories, i.e., in 2d critical phenomena. Conformal field theories are the basic objects in quantum field theory, the scale invariant theories describing renormalization group fixed points from which all qfts flow. The first known lower bounds on the 2d boundary entropy were found. This is the entropy- information content- in junctions in critical quantum circuits. For dimensions d > 2, a no-go theorem was proved on the possibilities of Cauchy fields, which are the analogs of the holomorphic fields in d = 2 dimensions, which have had enormously useful applications in Physics and Mathematics over the last four decades. This closed o the possibility of finding analogously rich theories in dimensions above 2. The work of two postdoctoral research fellows was partially supported by this grant. Both have gone on to tenure track positions.

  7. Grid-based methods for biochemical ab initio quantum chemical applications

    SciTech Connect (OSTI)

    Colvin, M.E.; Nelson, J.S.; Mori, E.

    1997-01-01

    A initio quantum chemical methods are seeing increased application in a large variety of real-world problems including biomedical applications ranging from drug design to the understanding of environmental mutagens. The vast majority of these quantum chemical methods are {open_quotes}spectral{close_quotes}, that is they describe the charge distribution around the nuclear framework in terms of a fixed analytic basis set. Despite the additional complexity they bring, methods involving grid representations of the electron or solvent charge can provide more efficient schemes for evaluating spectral operators, inexpensive methods for calculating electron correlation, and methods for treating the electrostatic energy of salvation in polar solvents. The advantage of mixed or {open_quotes}pseudospectral{close_quotes} methods is that they allow individual non-linear operators in the partial differential equations, such as coulomb operators, to be calculated in the most appropriate regime. Moreover, these molecular grids can be used to integrate empirical functionals of the electron density. These so-called density functional methods (DFT) are an extremely promising alternative to conventional post-Hartree Fock quantum chemical methods. The introduction of a grid at the molecular solvent-accessible surface allows a very sophisticated treatment of a polarizable continuum solvent model (PCM). Where most PCM approaches use a truncated expansion of the solute`s electric multipole expansion, e.g. net charge (Born model) or dipole moment (Onsager model), such a grid-based boundary-element method (BEM) yields a nearly exact treatment of the solute`s electric field. This report describes the use of both DFT and BEM methods in several biomedical chemical applications.

  8. Significant Quantum Effects in Hydrogen Activation

    SciTech Connect (OSTI)

    Kyriakou, Georgios; Davidson, Erlend R.; Peng, Guowen; Roling, Luke T.; Singh, Suyash; Boucher, Matthew B.; Marcinkowski, Matthew D.; Mavrikakis, Manos; Michaelides, Angelos; Sykes, E. Charles H.

    2014-05-27

    Dissociation of molecular hydrogen is an important step in a wide variety of chemical, biological, and physical processes. Due to the light mass of hydrogen, it is recognized that quantum effects are often important to its reactivity. However, understanding how quantum effects impact the reactivity of hydrogen is still in its infancy. Here, we examine this issue using a well-defined Pd/Cu(111) alloy that allows the activation of hydrogen and deuterium molecules to be examined at individual Pd atom surface sites over a wide range of temperatures. Experiments comparing the uptake of hydrogen and deuterium as a function of temperature reveal completely different behavior of the two species. The rate of hydrogen activation increases at lower sample temperature, whereas deuterium activation slows as the temperature is lowered. Density functional theory simulations in which quantum nuclear effects are accounted for reveal that tunneling through the dissociation barrier is prevalent for H2 up to 190 K and for D2 up to 140 K. Kinetic Monte Carlo simulations indicate that the effective barrier to H2 dissociation is so low that hydrogen uptake on the surface is limited merely by thermodynamics, whereas the D2 dissociation process is controlled by kinetics. These data illustrate the complexity and inherent quantum nature of this ubiquitous and seemingly simple chemical process. Examining these effects in other systems with a similar range of approaches may uncover temperature regimes where quantum effects can be harnessed, yielding greater control of bond-breaking processes at surfaces and uncovering useful chemistries such as selective bond activation or isotope separation.

  9. Quantum signatures of the self-trapping transition in attractive lattice bosons

    SciTech Connect (OSTI)

    Buonsante, P.; Penna, V.; Vezzani, A.

    2010-10-15

    We consider the Bose-Hubbard model describing attractive bosonic particles hopping across the sites of a translation-invariant lattice and compare the relevant ground-state properties with those of the corresponding symmetry-breaking semiclassical nonlinear theory. The introduction of a suitable measure allows us to highlight many correspondences between the nonlinear theory and the inherently linear quantum theory, characterized by the well-known self-trapping phenomenon. In particular we demonstrate that the localization properties and bifurcation pattern of the semiclassical ground state can be clearly recognized at the quantum level. Our analysis highlights a finite-number effect.

  10. Optimal quantum control in nanostructures: Theory and application...

    Office of Scientific and Technical Information (OSTI)

    Institut fuer Mathematik, Karl-Franzens-Universitaet Graz, Heinrichstrasse 36, 8010 Graz (Austria) (Austria) Publication Date: 2002-11-01 OSTI Identifier: 20632361 Resource Type: ...

  11. Renormalized linear kinetic theory as derived from quantum field...

    Office of Scientific and Technical Information (OSTI)

    D, Particles Fields; Journal Volume: 83; Journal Issue: 7; Other Information: DOI: 10.1103PhysRevD.83.076004; (c) 2011 American Institute of Physics Country of Publication: United ...

  12. Microscopic theory of quantum anomalous Hall effect in graphene...

    Office of Scientific and Technical Information (OSTI)

    American Physical Society Sponsoring Org: USDOE Country of Publication: United States Language: English Word Cloud More Like This Free Publicly Accessible Full Text Accepted...

  13. Quantum Optics, Diffraction Theory, and Elementary Particle Physics

    ScienceCinema (OSTI)

    None

    2011-10-06

    Physical optics has expanded greatly in recent years. Though it remains part of the ancestry of elementary particle physics, there are once again lessons to be learned from it. I shall discuss several of these, including some that have emerged at CERN and Brookhaven.

  14. Quantum Electronic Stress: Density-Functional-Theory Formulation...

    Office of Scientific and Technical Information (OSTI)

    Additional Journal Information: Journal Volume: 109; Journal Issue: 5; Journal ID: ISSN 0031-9007 Publisher: American Physical Society Sponsoring Org: USDOE Country of...

  15. Suppression of quantum chaos in a quantum computer hardware

    SciTech Connect (OSTI)

    Lages, J.; Shepelyansky, D. L. [Laboratoire de Physique Theorique, UMR 5152 du CNRS, Universite Paul Sabatier, 31062 Toulouse Cedex 4 (France)

    2006-08-15

    We present numerical and analytical studies of a quantum computer proposed by the Yamamoto group in Phys. Rev. Lett. 89, 017901 (2002). The stable and quantum chaos regimes in the quantum computer hardware are identified as a function of magnetic field gradient and dipole-dipole couplings between qubits on a square lattice. It is shown that a strong magnetic field gradient leads to suppression of quantum chaos.

  16. Quantum Graph Analysis

    SciTech Connect (OSTI)

    Maunz, Peter Lukas Wilhelm; Sterk, Jonathan David; Lobser, Daniel; Parekh, Ojas D.; Ryan-Anderson, Ciaran

    2016-01-01

    In recent years, advanced network analytics have become increasingly important to na- tional security with applications ranging from cyber security to detection and disruption of ter- rorist networks. While classical computing solutions have received considerable investment, the development of quantum algorithms to address problems, such as data mining of attributed relational graphs, is a largely unexplored space. Recent theoretical work has shown that quan- tum algorithms for graph analysis can be more efficient than their classical counterparts. Here, we have implemented a trapped-ion-based two-qubit quantum information proces- sor to address these goals. Building on Sandia's microfabricated silicon surface ion traps, we have designed, realized and characterized a quantum information processor using the hyperfine qubits encoded in two 171 Yb + ions. We have implemented single qubit gates using resonant microwave radiation and have employed Gate set tomography (GST) to characterize the quan- tum process. For the first time, we were able to prove that the quantum process surpasses the fault tolerance thresholds of some quantum codes by demonstrating a diamond norm distance of less than 1 . 9 x 10 [?] 4 . We used Raman transitions in order to manipulate the trapped ions' motion and realize two-qubit gates. We characterized the implemented motion sensitive and insensitive single qubit processes and achieved a maximal process infidelity of 6 . 5 x 10 [?] 5 . We implemented the two-qubit gate proposed by Molmer and Sorensen and achieved a fidelity of more than 97 . 7%.

  17. Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)

    SciTech Connect (OSTI)

    Farberow, Carrie A.; Dumesic, James A.; Mavrikakis, Manos

    2014-10-03

    Reaction pathways are explored for low temperature (e.g., 400 K) reduction of nitric oxide by hydrogen on Pt(111). First-principles electronic structure calculations based on periodic, self-consistent density functional theory(DFT-GGA, PW91) are employed to obtain thermodynamic and kinetic parameters for proposed reaction schemes on Pt(111). The surface of Pt(111) during NO reduction by H? at low temperatures is predicted to operate at a high NO coverage, and this environment is explicitly taken into account in the DFT calculations. Maximum rate analyses are performed to assess the most likely reaction mechanisms leading to formation of N?O, the major product observed experimentally at low temperatures. The results of these analyses suggest that the reaction most likely proceeds via the addition of at least two H atoms to adsorbed NO, followed by cleavage of the N-O bond.

  18. Quantum Solar | Open Energy Information

    Open Energy Info (EERE)

    Solar Jump to: navigation, search Name: Quantum Solar Place: Santa Fe, New Mexico Zip: 87507 Product: New Mexico-based PV cell technology company. References: Quantum Solar1 This...

  19. Quasiperiodically kicked quantum systems

    SciTech Connect (OSTI)

    Milonni, P.W.; Ackerhalt, J.R.; Goggin, M.E.

    1987-02-15

    We consider a two-state system kicked quasiperiodically by an external force. When the two kicking frequencies assumed for the force are incommensurate, there can be quantum chaos in the sense that (a) the autocorrelation function of the state vector decays, (b) the power spectrum of the state vector is broadband, and (c) the motion on the Bloch sphere is ergodic. The time evolution of the state vector is nevertheless dynamically stable in the sense that memory of the initial state is retained. We also consider briefly the kicked quantum rotator and find, in agreement with Shepelyansky (Physica 8D, 208 (1983)), that the quantum localization effect is greatly weakened by the presence of two incommensurate driving frequencies.

  20. Directed Quantum Chaos

    SciTech Connect (OSTI)

    Efetov, K.B. [Max-Planck Institut fuer Physik komplexer Systeme, Heisenbergstrasse 1, 70569 Stuttgart (Germany)] [Max-Planck Institut fuer Physik komplexer Systeme, Heisenbergstrasse 1, 70569 Stuttgart (Germany); [L.D. Landau Institute for Theoretical Physics, Moscow (Russia)

    1997-07-01

    Quantum disordered problems with a direction (imaginary vector potential) are discussed and mapped onto a supermatrix {sigma} model. It is argued that the 0D version of the {sigma} model may describe a broad class of phenomena that can be called directed quantum chaos. It is demonstrated by explicit calculations that these problems are equivalent to those of random asymmetric or non-Hermitian matrices. A joint probability of complex eigenvalues is obtained. The fraction of states with real eigenvalues proves to be always finite for time reversal invariant systems. {copyright} {ital 1997} {ital The American Physical Society}

  1. A tamper-indicating quantum seal

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Williams, Brian P.; Britt, Keith A.; Humble, Travis S.

    2016-01-04

    Technical means for identifying when tampering occurs is a critical part of many containment and surveillance technologies. Conventional fiber optic seals provide methods for monitoring enclosed inventories, but they are vulnerable to spoofing attacks based on classical physics. We address these vulnerabilities with the development of a quantum seal that offers the ability to detect the intercept-resend attack using quantum integrity verification. Our approach represents an application of entanglement to provide guarantees in the authenticity of the seal state by verifying it was transmitted coherently. We implement these ideas using polarization-entangled photon pairs that are verified after passing through amore » fiber-optic channel testbed. Using binary detection theory, we find the probability of detecting inauthentic signals is greater than 0.9999 with a false alarm chance of 10–9 for a 10 second sampling interval. In addition, we show how the Hong-Ou-Mandel effect concurrently provides a tight bound on redirection attack, in which tampering modifies the shape of the seal. Our measurements limit the tolerable path length change to sub-millimeter disturbances. As a result, these tamper-indicating features of the quantum seal offer unprecedented security for unattended monitoring systems.« less

  2. Quantum dynamics of fast chemical reactions

    SciTech Connect (OSTI)

    Light, J.C.

    1993-12-01

    The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.

  3. Quantum Statistical Testing of a Quantum Random Number Generator

    SciTech Connect (OSTI)

    Humble, Travis S

    2014-01-01

    The unobservable elements in a quantum technology, e.g., the quantum state, complicate system verification against promised behavior. Using model-based system engineering, we present methods for verifying the opera- tion of a prototypical quantum random number generator. We begin with the algorithmic design of the QRNG followed by the synthesis of its physical design requirements. We next discuss how quantum statistical testing can be used to verify device behavior as well as detect device bias. We conclude by highlighting how system design and verification methods must influence effort to certify future quantum technologies.

  4. Comparison of the attempts of quantum discord and quantum entanglement to

    Office of Scientific and Technical Information (OSTI)

    capture quantum correlations (Journal Article) | SciTech Connect Comparison of the attempts of quantum discord and quantum entanglement to capture quantum correlations Citation Details In-Document Search Title: Comparison of the attempts of quantum discord and quantum entanglement to capture quantum correlations Measurements of quantum systems disturb their states. To quantify this nonclassical characteristic, Zurek and Ollivier [Phys. Rev. Lett. 88, 017901 (2001)] introduced the quantum

  5. Large N phase transitions in massive N = 2 gauge theories

    SciTech Connect (OSTI)

    Russo, J. G.

    2014-07-23

    Using exact results obtained from localization on S{sup 4}, we explore the large N limit of N = 2 super Yang-Mills theories with massive matter multiplets. In this talk we discuss two cases: N = 2* theory, describing a massive hypermultiplet in the adjoint representation, and super QCD with massive quarks. When the radius of the four-sphere is sent to infinity these theories are described by solvable matrix models, which exhibit a number of interesting phenomena including quantum phase transitions at finite 't Hooft coupling.

  6. Comparison of quantum confinement effects between quantum wires and dots

    SciTech Connect (OSTI)

    Li, Jingbo; Wang, Lin-Wang

    2004-03-30

    Dimensionality is an important factor to govern the electronic structures of semiconductor nanocrystals. The quantum confinement energies in one-dimensional quantum wires and zero-dimensional quantum dots are quite different. Using large-scale first-principles calculations, we systematically study the electronic structures of semiconductor (including group IV, III-V, and II-VI) surface-passivated quantum wires and dots. The band-gap energies of quantum wires and dots have the same scaling with diameter for a given material. The ratio of band-gap-increases between quantum wires and dots is material-dependent, and slightly deviates from 0.586 predicted by effective-mass approximation. Highly linear polarization of photoluminescence in quantum wires is found. The degree of polarization decreases with the increasing temperature and size.

  7. DFT studies of all fluorothiophenes and their cations as candidate monomers for conductive polymers

    SciTech Connect (OSTI)

    Shirani, Hossein; Jameh-Bozorghi, Saeed; Yousefi, Ali

    2015-01-22

    In this paper, electronic, structural, and properties of mono-, di-, tri-, and tetrafluorothiophenes and their radical cations are studied using the density functional theory and B3LYP method with 6-311++G** basis set. Also, the effects of the number and position of the substituent of fluorine atoms on the properties of the thiophene ring have been studied using optimized structures obtained for these molecules and their radical cations; vibrational frequencies, spin-density distribution, size and direction of the dipole moment vector, ionization potential, electric Polarizabilities, HOMOLUMO gaps and NICS values of these compounds have been calculated and analyzed.

  8. Quantum Monte Carlo for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Avoids Born-Oppenheimer approximation Distinctive feature of QMC Theory is straightforward but needs good wave functions. Sidesteps variance problem associated with...

  9. Nanowire terahertz quantum cascade lasers

    SciTech Connect (OSTI)

    Grange, Thomas

    2014-10-06

    Quantum cascade lasers made of nanowire axial heterostructures are proposed. The dissipative quantum dynamics of their carriers is theoretically investigated using non-equilibrium Green functions. Their transport and gain properties are calculated for varying nanowire thickness, from the classical-wire regime to the quantum-wire regime. Our calculation shows that the lateral quantum confinement provided by the nanowires allows an increase of the maximum operation temperature and a strong reduction of the current density threshold compared to conventional terahertz quantum cascade lasers.

  10. Nexus: a modular workflow management system for quantum simulation codes

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Krogel, Jaron T.

    2015-08-24

    The management of simulation workflows is a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantummore » chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.« less

  11. Deformation Quantization: Quantum Mechanic Lives and Works in...

    Office of Scientific and Technical Information (OSTI)

    of the density matrix. It has been useful in describing quantum flows in: quantum optics; nuclear physics; decoherence (eg, quantum computing); quantum chaos; 'Welcher Weg'...

  12. Entropic dynamics: From entropy and information geometry to Hamiltonians and quantum mechanics

    SciTech Connect (OSTI)

    Caticha, Ariel; Bartolomeo, Daniel; Reginatto, Marcel

    2015-01-13

    Entropic Dynamics is a framework in which quantum theory is derived as an application of entropic methods of inference. There is no underlying action principle. Instead, the dynamics is driven by entropy subject to the appropriate constraints. In this paper we show how a Hamiltonian dynamics arises as a type of non-dissipative entropic dynamics. We also show that the particular form of the 'quantum potential' that leads to the Schrdinger equation follows naturally from information geometry.

  13. In the OSTI Collections: Quantum Chaos | OSTI, US Dept of Energy, Office of

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Scientific and Technical Information Quantum Chaos View Past "In the OSTI Collections" Articles. Article Acknowledgement: Dr. William N. Watson, Physicist DOE Office of Scientific and Technical Information The correspondence principle Billiards Chaos in specific quantum-physical systems Explorations of general theoretical concepts References Research Organizations Reports available through E-print Network Additional References The correspondence principle Any theory whose logical

  14. Intrinsic decoherence dynamics in smooth Hamiltonian systems: Quantum-classical correspondence

    SciTech Connect (OSTI)

    Gong, Jiangbin; Brumer, Paul [Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Canada M5S 3H6 (Canada)

    2003-08-01

    A direct classical analog of the quantum dynamics of intrinsic decoherence in Hamiltonian systems, characterized by the time dependence of the linear entropy of the reduced density operator, is introduced. The similarities and differences between the classical and quantum decoherence dynamics of an initial quantum state are exposed using both analytical and computational results. In particular, the classicality of early-time intrinsic decoherence dynamics is explored analytically using a second-order perturbative treatment, and an interesting connection between decoherence rates and the stability nature of classical trajectories is revealed in a simple approximate classical theory of intrinsic decoherence dynamics. The results offer deeper insights into decoherence, dynamics of quantum entanglement, and quantum chaos.

  15. On the Condensed Matter Analog of Baryon Chiral Perturbation Theory

    SciTech Connect (OSTI)

    Bruegger, C.; Moser, M.; Wiese, U.-J.; Hofmann, C. P.; Kaempfer, F.; Pepe, M.

    2009-04-20

    It is shown that baryon chiral perturbation theory, i.e., the low-energy effective theory for pions and nucleons in quantum chromodynamics, has its condensed matter analog: A low-energy effective theory describing magnons as well as holes (or electrons) doped into antiferromagnets. We briefly present a symmetry analysis of the Hubbard and t-J-type models, and review the construction of the leading terms in the effective Lagrangian. As a nontrivial application we study different phases of hole- and electron-doped antiferromagnets--in particular, we investigate whether a so-called spiral phase with an inhomogeneous staggered magnetization (order parameter) may be stable. We would like to emphasize that the effective theory is universal and makes model-independent predictions for a large class of systems, whereas the material-specific properties enter the effective theory only through the numerical values of a few low-energy parameters.

  16. Lifetime statistics of quantum chaos studied by a multiscale analysis

    SciTech Connect (OSTI)

    Di Falco, A.; Krauss, T. F. [School of Physics and Astronomy, University of St. Andrews, North Haugh, St. Andrews, KY16 9SS (United Kingdom); Fratalocchi, A. [PRIMALIGHT, Faculty of Electrical Engineering, Applied Mathematics and Computational Science, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900 (Saudi Arabia)

    2012-04-30

    In a series of pump and probe experiments, we study the lifetime statistics of a quantum chaotic resonator when the number of open channels is greater than one. Our design embeds a stadium billiard into a two dimensional photonic crystal realized on a silicon-on-insulator substrate. We calculate resonances through a multiscale procedure that combines energy landscape analysis and wavelet transforms. Experimental data is found to follow the universal predictions arising from random matrix theory with an excellent level of agreement.

  17. Resonances in Coupled ?K??K Scattering from Quantum Chromodynamics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dudek, Jozef J.; Edwards, Robert G.; Thomas, Christopher E.; Wilson, David J.

    2014-10-01

    Using first-principles calculation within Quantum Chromodynamics, we are able to reproduce the pattern of experimental strange resonances which appear as complex singularities within coupled ?K, ?K scattering amplitudes. We make use of numerical computation within the lattice discretized approach to QCD, extracting the energy dependence of scattering amplitudes through their relation- ship to the discrete spectrum of the theory in a finite-volume, which we map out in unprecedented detail.

  18. The quantum chaos conjecture and generalized continued fractions

    SciTech Connect (OSTI)

    Pustyl'nikov, L D [M.V. Keldysh Institute for Applied Mathematics, Russian Academy of Sciences, Moscow (Russian Federation)

    2003-04-30

    The proof of the quantum chaos conjecture is given for a class of systems including as a special case the model of a rotating particle under the action of periodic impulse perturbations. (The distribution of the distances between adjacent energy levels is close to the Poisson distribution and differs from it by terms of the third order of smallness.) The proof reduces to a result in number theory on the distribution of the distances between adjacent fractional parts of values of a polynomial, while the estimate of the remainder term is based on the new theory of generalized continued fractions for vectors.

  19. Twisting all the way: From classical mechanics to quantum fields

    SciTech Connect (OSTI)

    Aschieri, Paolo

    2008-01-15

    We discuss the effects that a noncommutative geometry induced by a Drinfeld twist has on physical theories. We systematically deform all products and symmetries of the theory. We discuss noncommutative classical mechanics, in particular its deformed Poisson bracket and hence time evolution and symmetries. The twisting is then extended to classical fields, and then to the main interest of this work: quantum fields. This leads to a geometric formulation of quantization on noncommutative space-time, i.e., we establish a noncommutative correspondence principle from *-Poisson brackets to * commutators. In particular commutation relations among creation and annihilation operators are deduced.

  20. 'Giant' Nanocrystal Quantum Dots

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    'Giant' Nanocrystal Quantum Dots - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs

  1. The Evolution of Soft Collinear Effective Theory

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lee, Christopher

    2015-02-25

    Soft Collinear Effective Theory (SCET) is an effective field theory of Quantum Chromodynamics (QCD) for processes where there are energetic, nearly lightlike degrees of freedom interacting with one another via soft radiation. SCET has found many applications in high-energy and nuclear physics, especially in recent years the physics of hadronic jets in e+e-, lepton-hadron, hadron-hadron, and heavy-ion collisions. SCET can be used to factorize multi-scale cross sections in these processes into single-scale hard, collinear, and soft functions, and to evolve these through the renormalization group to resum large logarithms of ratios of the scales that appear in the QCD perturbativemore » expansion, as well as to study properties of nonperturbative effects. We overview the elementary concepts of SCET and describe how they can be applied in high-energy and nuclear physics.« less

  2. The Evolution of Soft Collinear Effective Theory

    SciTech Connect (OSTI)

    Lee, Christopher

    2015-02-25

    Soft Collinear Effective Theory (SCET) is an effective field theory of Quantum Chromodynamics (QCD) for processes where there are energetic, nearly lightlike degrees of freedom interacting with one another via soft radiation. SCET has found many applications in high-energy and nuclear physics, especially in recent years the physics of hadronic jets in e+e-, lepton-hadron, hadron-hadron, and heavy-ion collisions. SCET can be used to factorize multi-scale cross sections in these processes into single-scale hard, collinear, and soft functions, and to evolve these through the renormalization group to resum large logarithms of ratios of the scales that appear in the QCD perturbative expansion, as well as to study properties of nonperturbative effects. We overview the elementary concepts of SCET and describe how they can be applied in high-energy and nuclear physics.

  3. Systematic analysis of signal-to-noise ratio in bipartite ghost imaging with classical and quantum light

    SciTech Connect (OSTI)

    Brida, G.; Fornaro, G. A.; Genovese, M.; Berchera, I. Ruo; Chekhova, M. V.; Lopaeva, E. D.

    2011-06-15

    We present a complete and exhaustive theory of signal-to-noiseratio in bipartite ghost imaging with classical (thermal) and quantum (twin beams) light. The theory is compared with experiment for both twin beams and thermal light in a certain regime of interest.

  4. Quantum Computing: Solving Complex Problems

    ScienceCinema (OSTI)

    DiVincenzo, David [IBM Watson Research Center

    2009-09-01

    One of the motivating ideas of quantum computation was that there could be a new kind of machine that would solve hard problems in quantum mechanics. There has been significant progress towards the experimental realization of these machines (which I will review), but there are still many questions about how such a machine could solve computational problems of interest in quantum physics. New categorizations of the complexity of computational problems have now been invented to describe quantum simulation. The bad news is that some of these problems are believed to be intractable even on a quantum computer, falling into a quantum analog of the NP class. The good news is that there are many other new classifications of tractability that may apply to several situations of physical interest.

  5. Hybrid density functional theory description of N- and C-doping of NiO

    SciTech Connect (OSTI)

    Nolan, Michael; Long, Run; English, Niall J.; Mooney, Damian A.

    2011-06-14

    The large intrinsic bandgap of NiO hinders its potential application as a photocatalyst under visible-light irradiation. In this study, we have performed first-principles screened exchange hybrid density functional theory with the HSE06 functional calculations of N- and C-doped NiO to investigate the effect of doping on the electronic structure of NiO. C-doping at an oxygen site induces gap states due to the dopant, the positions of which suggest that the top of the valence band is made up primarily of C 2p-derived states with some Ni 3d contributions, and the lowest-energy empty state is in the middle of the gap. This leads to an effective bandgap of 1.7 eV, which is of potential interest for photocatalytic applications. N-doping induces comparatively little dopant-Ni 3d interactions, but results in similar positions of dopant-induced states, i.e., the top of the valence band is made up of dopant 2p states and the lowest unoccupied state is the empty gap state derived from the dopant, leading to bandgap narrowing. With the hybrid density functional theory (DFT) results available, we discuss issues with the DFT corrected for on-site Coulomb description of these systems.

  6. A comparative DFT study of the catalytic activity of the 3d transition metal sulphides surfaces

    SciTech Connect (OSTI)

    Gomez-Balderas, R.; Oviedo-Roa, R; Martinez-Magadan, J M.; Amador, C.; Dixon, David A. )

    2002-10-10

    The catalytic activity of the first transition metal series sulphides for hydrodesulfurization (HDS) reactions exhibits a particular behaviour when analysed as a function of the metal position in the Periodic Table. This work reports a comparative study of the electronic structure of the bulk and of the (0 0 1) metal surface (assumed to be the reactive surface) for the Sc-Zn monosulphides. The systems were modeled using the NiAs prototype crystal structure for the bulk and by applying the supercell model with seven atomic layers for (0 0 1) surfaces. The electronic structure of closed-packed solids code based on the density-functional theory and adopting the muffin-tin approximation to the potential was employed in the calculations of the electronic properties. For the Co and Ni sulphides, the density of states (DOS) variations between the metal atom present in the bulk and the ones exposed at the surface show that at the surface, there exists a higher DOS in the occupied states region just below the Fermi level. This feature might indicate a good performance of these two metal sulphides substrates in the HDS reactions favouring a donation, back-donation mechanism. In contrast, the DOS at the surface of Mn is increased in the unoccupied states region, just above the Fermi level. This suggests the possibility of a strong interaction with charge dontating sulphur adsorbate atoms poisoning the active substrate surface.

  7. The Wonders of Supersymmetry: From Quantum Mechanics, Topology, and Noise, to (maybe) the LHC

    ScienceCinema (OSTI)

    Poppitz, Erich [University of Toronto, Toronto, Ontario, Canada

    2010-09-01

    Supersymmetry, relating bosons and fermions was discovered almost 40 years ago in string theory and in quantum field theory, but the seeds of its 'miraculous' properties could have been seen already in quantum mechanics - which is also where it has found some of its more important applications. This talk introduces supersymmetry via the supersymmetric anharmonic oscillator. We shall see that this seemingly trivial example is sufficiently rich, allowing us to illustrate the uses of supersymmetric concepts in a variety of fields: mathematics, elementary particle physics, critical phenomena, and stochastic dynamics.

  8. Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide using DFT-D calculations and {sup 13}C solid-state NMR

    SciTech Connect (OSTI)

    Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco

    2014-08-01

    The crystal structure of (Z)-N-(5-ethyl-2,3-di-hydro-1,3,4-thiadiazol-2-ylidene) -4-methylbenzenesulfonamide contains an imine tautomer, rather than the previously reported amine tautomer. The tautomers can be distinguished using dispersion-corrected density functional theory calculations and by comparison of calculated and measured {sup 13}C solid-state NMR spectra. The crystal structure of the title compound, C{sub 11}H{sub 13}N{sub 3}O{sub 2}S{sub 2}, has been determined previously on the basis of refinement against laboratory powder X-ray diffraction (PXRD) data, supported by comparison of measured and calculated {sup 13}C solid-state NMR spectra [Hangan et al. (2010 ▶). Acta Cryst. B66, 615–621]. The mol@@ecule is tautomeric, and was reported as an amine tautomer [systematic name: N-(5-ethyl-1,3,4-thia@@diazol-2-yl)-p-toluene@@sulfonamide], rather than the correct imine tautomer. The protonation site on the mol@@ecule’s 1,3,4-thia@@diazole ring is indicated by the inter@@molecular contacts in the crystal structure: N—H⋯O hydrogen bonds are established at the correct site, while the alternative protonation site does not establish any notable inter molecular inter@@actions. The two tautomers provide essentially identical Rietveld fits to laboratory PXRD data, and therefore they cannot be directly distinguished in this way. However, the correct tautomer can be distinguished from the incorrect one by previously reported qu@@anti@@tative criteria based on the extent of structural distortion on optimization of the crystal structure using dispersion-corrected density functional theory (DFT-D) calculations. Calculation of the {sup 13}C SS-NMR spectrum based on the correct imine tautomer also provides considerably better agreement with the measured {sup 13}C SS-NMR spectrum.

  9. Zinc surface complexes on birnessite: A density functional theory study

    SciTech Connect (OSTI)

    Kwon, Kideok D.; Refson, Keith; Sposito, Garrison

    2009-01-05

    Biogeochemical cycling of zinc is strongly influenced by sorption on birnessite minerals (layer-type MnO2), which are found in diverse terrestrial and aquatic environments. Zinc has been observed to form both tetrahedral (Zn{sup IV}) and octahedral (Zn{sup VI}) triple-corner-sharing surface complexes (TCS) at Mn(IV) vacancy sites in hexagonal birnessite. The octahedral complex is expected to be similar to that of Zn in the Mn oxide mineral, chalcophanite (ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O), but the reason for the occurrence of the four-coordinate Zn surface species remains unclear. We address this issue computationally using spin-polarized Density Functional Theory (DFT) to examine the Zn{sub IV}-TCS and Zn{sup VI}-TCS species. Structural parameters obtained by DFT geometry optimization were in excellent agreement with available experimental data on Zn-birnessites. Total energy, magnetic moments, and electron-overlap populations obtained by DFT for isolated Zn{sup IV}-TCS revealed that this species is stable in birnessite without a need for Mn(III) substitution in the octahedral sheet and that it is more effective in reducing undersaturation of surface O at a Mn vacancy than is Zn{sub VI}-TCS. Comparison between geometry-optimized ZnMn{sub 3}O{sub 7} {center_dot} 3H{sub 2}O (chalcophanite) and the hypothetical monohydrate mineral, ZnMn{sub 3}O{sub 7} {center_dot} H{sub 2}O, which contains only tetrahedral Zn, showed that the hydration state of Zn significantly affects birnessite structural stability. Finally, our study also revealed that, relative to their positions in an ideal vacancy-free MnO{sub 2}, Mn nearest to Zn in a TCS surface complex move toward the vacancy by 0.08-0.11 {angstrom}, while surface O bordering the vacancy move away from it by 0.16-0.21 {angstrom}, in agreement with recent X-ray absorption spectroscopic analyses.

  10. Quantum error-correcting codes and devices

    DOE Patents [OSTI]

    Gottesman, Daniel (Los Alamos, NM)

    2000-10-03

    A method of forming quantum error-correcting codes by first forming a stabilizer for a Hilbert space. A quantum information processing device can be formed to implement such quantum codes.

  11. Topos models for physics and topos theory

    SciTech Connect (OSTI)

    Wolters, Sander

    2014-08-15

    What is the role of topos theory in the topos models for quantum theory as used by Isham, Butterfield, Dring, Heunen, Landsman, Spitters, and others? In other words, what is the interplay between physical motivation for the models and the mathematical framework used in these models? Concretely, we show that the presheaf topos model of Butterfield, Isham, and Dring resembles classical physics when viewed from the internal language of the presheaf topos, similar to the copresheaf topos model of Heunen, Landsman, and Spitters. Both the presheaf and copresheaf models provide a quantum logic in the form of a complete Heyting algebra. Although these algebras are natural from a topos theoretic stance, we seek a physical interpretation for the logical operations. Finally, we investigate dynamics. In particular, we describe how an automorphism on the operator algebra induces a homeomorphism (or isomorphism of locales) on the associated state spaces of the topos models, and how elementary propositions and truth values transform under the action of this homeomorphism. Also with dynamics the focus is on the internal perspective of the topos.

  12. Quantum Enabled Security (QES) for Optical Communications

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Laboratory has developed Quantum Enabled Security (QES), a revolutionary new cybersecurity capability using quantum (single-photon) communications integrated with optical...

  13. Nuclear Scission and Quantum Localization (Journal Article) ...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Nuclear Scission and Quantum Localization Citation Details In-Document Search Title: Nuclear Scission and Quantum Localization You are accessing a document from...

  14. QuantumSphere Inc | Open Energy Information

    Open Energy Info (EERE)

    QuantumSphere Inc Jump to: navigation, search Name: QuantumSphere Inc Place: Santa Ana, California Zip: Santa Ana, CA 92705 Product: Manufacturer of metallic nanopowders for...

  15. Hybrid Rotaxanes: Interlocked Structures for Quantum Computing...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Print Wednesday, 26 August 2009 00:00 Rotaxanes are...

  16. Applied Quantum Technology AQT | Open Energy Information

    Open Energy Info (EERE)

    Quantum Technology AQT Jump to: navigation, search Name: Applied Quantum Technology (AQT) Place: Santa Clara, California Zip: 95054 Product: California-based manufacturer of CIGS...

  17. Infrared microcalorimetric spectroscopy using quantum cascade...

    Office of Scientific and Technical Information (OSTI)

    Infrared microcalorimetric spectroscopy using quantum cascade lasers Citation Details In-Document Search Title: Infrared microcalorimetric spectroscopy using quantum cascade lasers...

  18. Quantum interference within the complex quantum Hamilton-Jacobi formalism

    SciTech Connect (OSTI)

    Chou, Chia-Chun; Sanz, Angel S.; Miret-Artes, Salvador; Wyatt, Robert E.

    2010-10-15

    Quantum interference is investigated within the complex quantum Hamilton-Jacobi formalism. As shown in a previous work [Phys. Rev. Lett. 102 (2009) 250401], complex quantum trajectories display helical wrapping around stagnation tubes and hyperbolic deflection near vortical tubes, these structures being prominent features of quantum caves in space-time Argand plots. Here, we further analyze the divergence and vorticity of the quantum momentum function along streamlines near poles, showing the intricacy of the complex dynamics. Nevertheless, despite this behavior, we show that the appearance of the well-known interference features (on the real axis) can be easily understood in terms of the rotation of the nodal line in the complex plane. This offers a unified description of interference as well as an elegant and practical method to compute the lifetime for interference features, defined in terms of the average wrapping time, i.e., considering such features as a resonant process.

  19. Quantum emitters dynamically coupled to a quantum field

    SciTech Connect (OSTI)

    Acevedo, O. L.; Quiroga, L.; Rodrguez, F. J.; Johnson, N. F.

    2013-12-04

    We study theoretically the dynamical response of a set of solid-state quantum emitters arbitrarily coupled to a single-mode microcavity system. Ramping the matter-field coupling strength in round trips, we quantify the hysteresis or irreversible quantum dynamics. The matter-field system is modeled as a finite-size Dicke model which has previously been used to describe equilibrium (including quantum phase transition) properties of systems such as quantum dots in a microcavity. Here we extend this model to address non-equilibrium situations. Analyzing the systems quantum fidelity, we find that the near-adiabatic regime exhibits the richest phenomena, with a strong asymmetry in the internal collective dynamics depending on which phase is chosen as the starting point. We also explore signatures of the crossing of the critical points on the radiation subsystem by monitoring its Wigner function; then, the subsystem can exhibit the emergence of non-classicality and complexity.

  20. Quantum Darwinism, Decoherence, and the Randomness of Quantum Jumps

    SciTech Connect (OSTI)

    Zurek, Wojciech H.

    2014-06-05

    Tracing flows of information in our quantum Universe explains why we see the world as classical. Quantum principle of superposition decrees every combination of quantum states a legal quantum state. This is at odds with our experience. Decoherence selects preferred pointer states that survive interaction with the environment. They are localized and effectively classical. They persist while their superpositions decohere. Here we consider emergence of `the classical' starting at a more fundamental pre-decoherence level, tracing the origin of preferred pointer states and deducing their probabilities from the core quantum postulates. We also explore role of the environment as medium through which observers acquire information. This mode of information transfer leads to perception of objective classical reality.

  1. Quantum gravity slows inflation

    SciTech Connect (OSTI)

    Tsamis, N.C. |; Woodard, R.P.

    1996-02-01

    We consider the quantum gravitational back-reaction on an initially inflating, homogeneous and isotropic universe whose topology is T{sup 3} {times} {Re}. Although there is no secular effect at one loop, an explicit calculation shows that two-loop processes act to slow the rate of expansion by an amount which becomes non-pertubatively large at late times. By exploiting Feynman`s tree theorem we show that all higher loops act in the same sense. 18 refs., 1 fig.

  2. Novel nuclear phenomena in quantum chromodynamics

    SciTech Connect (OSTI)

    Brodsky, S.J.

    1987-08-01

    Many of the key issues in understanding quantum chromodynamics involve processes in nuclear targets at intermediate energies. A range of hadronic and nuclear phenomena-exclusive processes, color transparency, hidden color degrees of freedom in nuclei, reduced nuclear amplitudes, jet coalescence, formation zone effects, hadron helicity selection rules, spin correlations, higher twist effects, and nuclear diffraction were discussed as tools for probing hadron structure and the propagation of quark and gluon jets in nuclei. Several areas were also reviewed where there has been significant theoretical progress determining the form of hadron and nuclear wave functions, including QCD sum rules, lattice gauge theory, and discretized light-cone quantization. A possible interpretation was also discussed of the large spin correlation A/sub NN/ in proton-proton scattering, and how relate this effect to an energy and angular dependence of color transparency in nuclei. 76 refs., 24 figs.

  3. PERTURBATION APPROACH FOR QUANTUM COMPUTATION

    SciTech Connect (OSTI)

    G. P. BERMAN; D. I. KAMENEV; V. I. TSIFRINOVICH

    2001-04-01

    We discuss how to simulate errors in the implementation of simple quantum logic operations in a nuclear spin quantum computer with many qubits, using radio-frequency pulses. We verify our perturbation approach using the exact solutions for relatively small (L = 10) number of qubits.

  4. Interface effect in coupled quantum wells

    SciTech Connect (OSTI)

    Hao, Ya-Fei

    2014-06-28

    This paper intends to theoretically investigate the effect of the interfaces on the Rashba spin splitting of two coupled quantum wells. The results show that the interface related Rashba spin splitting of the two coupled quantum wells is both smaller than that of a step quantum well which has the same structure with the step quantum well in the coupled quantum wells. And the influence of the cubic Dresselhaus spin-orbit interaction of the coupled quantum wells is larger than that of a step quantum well. It demonstrates that the spin relaxation time of the two coupled quantum wells will be shorter than that of a step quantum well. As for the application in the spintronic devices, a step quantum well may be better than the coupled quantum wells, which is mentioned in this paper.

  5. Quantum technology and its applications

    SciTech Connect (OSTI)

    Boshier, Malcolm; Berkeland, Dana; Govindan, Tr; Abo - Shaeer, Jamil

    2010-12-10

    Quantum states of matter can be exploited as high performance sensors for measuring time, gravity, rotation, and electromagnetic fields, and quantum states of light provide powerful new tools for imaging and communication. Much attention is being paid to the ultimate limits of this quantum technology. For example, it has already been shown that exotic quantum states can be used to measure or image with higher precision or higher resolution or lower radiated power than any conventional technologies, and proof-of-principle experiments demonstrating measurement precision below the standard quantum limit (shot noise) are just starting to appear. However, quantum technologies have another powerful advantage beyond pure sensing performance that may turn out to be more important in practical applications: the potential for building devices with lower size/weight/power (SWaP) and cost requirements than existing instruments. The organizers of Quantum Technology Applications Workshop (QTAW) have several goals: (1) Bring together sponsors, researchers, engineers and end users to help build a stronger quantum technology community; (2) Identify how quantum systems might improve the performance of practical devices in the near- to mid-term; and (3) Identify applications for which more long term investment is necessary to realize improved performance for realistic applications. To realize these goals, the QTAW II workshop included fifty scientists, engineers, managers and sponsors from academia, national laboratories, government and the private-sector. The agenda included twelve presentations, a panel discussion, several breaks for informal exchanges, and a written survey of participants. Topics included photon sources, optics and detectors, squeezed light, matter waves, atomic clocks and atom magnetometry. Corresponding applications included communication, imaging, optical interferometry, navigation, gravimetry, geodesy, biomagnetism, and explosives detection. Participants considered the physics and engineering of quantum and conventional technologies, and how quantum techniques could (or could not) overcome limitations of conventional systems. They identified several auxiliary technologies that needed to be further developed in order to make quantum technology more accessible. Much of the discussion also focused on specific applications of quantum technology and how to push the technology into broader communities, which would in turn identify new uses of the technology. Since our main interest is practical improvement of devices and techniques, we take a liberal definition of 'quantum technology': a system that utilizes preparation and measurement of a well-defined coherent quantum state. This nomenclature encompasses features broader than entanglement, squeezing or quantum correlations, which are often more difficult to utilize outside of a laboratory environment. Still, some applications discussed in the workshop do take advantage of these 'quantum-enhanced' features. They build on the more established quantum technologies that are amenable to manipulation at the quantum level, such as atom magnetometers and atomic clocks. Understanding and developing those technologies through traditional engineering will clarify where quantum-enhanced features can be used most effectively, in addition to providing end users with improved devices in the near-term.

  6. Theory Modeling and Simulation

    SciTech Connect (OSTI)

    Shlachter, Jack

    2012-08-23

    Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

  7. Martinus Veltman, the Electroweak Theory, and Elementary Particle Physics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Martinus Veltman, the Electroweak Theory, and Elementary Particle Physics Resources with Additional Information Martinus Veltman Courtesy University of Michigan Martinus J.G. Veltman, the John D. MacArthur Professor Emeritus of Physics at the University of Michigan, was awarded the 1999 Nobel Prize in physics "for elucidating the quantum structure of electroweak interactions in physics". 'Veltman shares [the] Nobel Prize in physics with his former graduate student, Gerardus 't Hooft,

  8. Effective medium theory

    SciTech Connect (OSTI)

    Krokhin, Arkadii [Univ. of North Texas, Denton, TX (United States)

    2014-04-18

    New applications of the theory of homogenization for heterogeneous metamaterials, in particular for acoustic cloaking and for design and engineering of tunable phononic crystal.

  9. SECTION III: NUCLEAR THEORY

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the phase-space integral ...III-1 I. S. Towner and J. C. Hardy The evaluation of V ud , experiment and theory ......

  10. The Big Bang Theory

    SciTech Connect (OSTI)

    Lincoln, Don

    2014-09-30

    The Big Bang is the name of the most respected theory of the creation of the universe. Basically, the theory says that the universe was once smaller and denser and has been expending for eons. One common misconception is that the Big Bang theory says something about the instant that set the expansion into motion, however this isn’t true. In this video, Fermilab’s Dr. Don Lincoln tells about the Big Bang theory and sketches some speculative ideas about what caused the universe to come into existence.

  11. Quantum interference in polyenes

    SciTech Connect (OSTI)

    Tsuji, Yuta; Hoffmann, Roald; Movassagh, Ramis; Datta, Supriyo

    2014-12-14

    The explicit form of the zeroth Green's function in the Hckel model, approximated by the negative of the inverse of the Hckel matrix, has direct quantum interference consequences for molecular conductance. We derive a set of rules for transmission between two electrodes attached to a polyene, when the molecule is extended by an even number of carbons at either end (transmission unchanged) or by an odd number of carbons at both ends (transmission turned on or annihilated). These prescriptions for the occurrence of quantum interference lead to an unexpected consequence for switches which realize such extension through electrocyclic reactions: for some specific attachment modes the chemically closed ring will be the ON position of the switch. Normally the signs of the entries of the Green's function matrix are assumed to have no physical significance; however, we show that the signs may have observable consequences. In particular, in the case of multiple probe attachments if coherence in probe connections can be arranged in some cases new destructive interference results, while in others one may have constructive interference. One such case may already exist in the literature.

  12. Universal quantum computation in a semiconductor quantum wire network

    SciTech Connect (OSTI)

    Sau, Jay D.; Das Sarma, S.; Tewari, Sumanta

    2010-11-15

    Universal quantum computation (UQC) using Majorana fermions on a two-dimensional topological superconducting (TS) medium remains an outstanding open problem. This is because the quantum gate set that can be generated by braiding of the Majorana fermions does not include any two-qubit gate and also no single-qubit {pi}/8 phase gate. In principle, it is possible to create these crucial extra gates using quantum interference of Majorana fermion currents. However, it is not clear if the motion of the various order parameter defects (vortices, domain walls, etc.), to which the Majorana fermions are bound in a TS medium, can be quantum coherent. We show that these obstacles can be overcome using a semiconductor quantum wire network in the vicinity of an s-wave superconductor, by constructing topologically protected two-qubit gates and any arbitrary single-qubit phase gate in a topologically unprotected manner, which can be error corrected using magic-state distillation. Thus our strategy, using a judicious combination of topologically protected and unprotected gate operations, realizes UQC on a quantum wire network with a remarkably high error threshold of 0.14 as compared to 10{sup -3} to 10{sup -4} in ordinary unprotected quantum computation.

  13. Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

    SciTech Connect (OSTI)

    Zhang, Yachao

    2014-12-07

    A first-principles study of critical temperatures (T{sub c}) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T{sub c} of a pair of iron(II) SCO molecular crystals (α and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T{sub c} by exploiting the ΔH/T − T and ΔS − T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.

  14. Quantum Gravity corrections and entropy at the Planck time

    SciTech Connect (OSTI)

    Basilakos, Spyros; Vagenas, Elias C.; Das, Saurya E-mail: saurya.das@uleth.ca

    2010-09-01

    We investigate the effects of Quantum Gravity on the Planck era of the universe. In particular, using different versions of the Generalized Uncertainty Principle and under specific conditions we find that the main Planck quantities such as the Planck time, length, mass and energy become larger by a factor of order 10?10{sup 4} compared to those quantities which result from the Heisenberg Uncertainty Principle. However, we prove that the dimensionless entropy enclosed in the cosmological horizon at the Planck time remains unchanged. These results, though preliminary, indicate that we should anticipate modifications in the set-up of cosmology since changes in the Planck era will be inherited even to the late universe through the framework of Quantum Gravity (or Quantum Field Theory) which utilizes the Planck scale as a fundamental one. More importantly, these corrections will not affect the entropic content of the universe at the Planck time which is a crucial element for one of the basic principles of Quantum Gravity named Holographic Principle.

  15. Quantum mechanical method of fragment's angular and energy distribution calculation for binary and ternary fission

    SciTech Connect (OSTI)

    Kadmensky, S. G., E-mail: kadmensky@phys.vsu.ru; Titova, L. V.; Pen'kov, N. V. [Voronezh State University (Russian Federation)

    2006-08-15

    In the framework of quantum-mechanical fission theory, the method of calculation for partial fission width amplitudes and asymptotic behavior of the fissile nucleus wave function with strong channel coupling taken into account has been suggested. The method allows one to solve the calculation problem of angular and energy distribution countation for binary and ternary fission.

  16. Extraction of inhomogeneous broadening and nonradiative losses in InAs quantum-dot lasers

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Chow, Weng W.; Liu, Alan Y.; Gossard, Arthur C.; Bowers, John E.

    2015-10-28

    We present a method to quantify inhomogeneous broadening and nonradiative losses in quantum dot lasers by comparing the gain and spontaneous emission results of a microscopic laser theory with measurements made on 1.3 μm InAs quantum-dot lasers. Calculated spontaneous-emission spectra are first matched to those measured experimentally to determine the inhomogeneous broadening in the experimental samples. This is possible because treatment of carrier scattering at the level of quantum kinetic equations provides the homogeneously broadened spectra without use of free parameters, such as the dephasing rate. Thus we then extract the nonradiative recombination current associated with the quantum-dot active regionmore » from a comparison of measured and calculated gain versus current relations.« less

  17. Phase space quantum mechanics - Direct

    SciTech Connect (OSTI)

    Nasiri, S.; Sobouti, Y.; Taati, F.

    2006-09-15

    Conventional approach to quantum mechanics in phase space (q,p), is to take the operator based quantum mechanics of Schroedinger, or an equivalent, and assign a c-number function in phase space to it. We propose to begin with a higher level of abstraction, in which the independence and the symmetric role of q and p is maintained throughout, and at once arrive at phase space state functions. Upon reduction to the q- or p-space the proposed formalism gives the conventional quantum mechanics, however, with a definite rule for ordering of factors of noncommuting observables. Further conceptual and practical merits of the formalism are demonstrated throughout the text.

  18. Implausibility of the vibrational theory of olfaction

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Block, Eric; Ertem, Mehmed Z.; Jang, Seogjoo; Matsunami, Hiroaki; Sekharan, Sivakumar; Dethier, Berenice; Gundala, Sivaji; Pan, Yi; Li, Shengju; Li, Zhen; et al

    2015-04-21

    The vibrational theory of olfaction assumes that electron transfer occurs across odorants at the active sites of odorant receptors (ORs), serving as a sensitive measure of odorant vibrational frequencies, ultimately leading to olfactory perception. A previous study reported that human subjects differentiated hydrogen/deuterium isotopomers (isomers with isotopic atoms) of the musk compound cyclopentadecanone as evidence supporting the theory. Here, we find no evidence for such differentiation at the molecular level. In fact, we find that the human musk-recognizing receptor, OR5AN1, identified using a heterologous OR expression system and robustly responding to cyclopentadecanone and muscone, fails to distinguish isotopomers of thesemore » compounds in vitro. Furthermore, the mouse (methylthio)methanethiol (MTMT)-recognizing receptor, MOR244-3, and other selected human and mouse ORs, responded similarly to normal, deuterated, and ¹³C isotopomers of their respective ligands, paralleling our results with the musk receptor OR5AN1. These findings suggest that the proposed vibration theory does not apply to the human musk receptor OR5AN1, mouse thiol receptor MOR244-3, or other ORs examined. Also, contrary to the vibration theory predictions, muscone-d₃₀ lacks the 1,380-1,550 cm⁻¹ IR bands claimed to be essential for musk odor. Furthermore, our theoretical analysis shows that the proposed electron transfer mechanism of the vibrational frequencies of odorants could be easily suppressed by quantum effects of non-odorant molecular vibrational modes. As a result, these and other concerns about electron transfer at ORs, together with our extensive experimental data, argue against the plausibility of the vibration theory.« less

  19. Implausibility of the vibrational theory of olfaction

    SciTech Connect (OSTI)

    Block, Eric; Ertem, Mehmed Z.; Jang, Seogjoo; Matsunami, Hiroaki; Sekharan, Sivakumar; Dethier, Berenice; Gundala, Sivaji; Pan, Yi; Li, Shengju; Li, Zhen; Lodge, Stephene N.; Ozbil, Mehmet; Jiang, Huihong; Penalba, Sonia Flores; Batista, Victor S.; Zhuang, Hanyi

    2015-04-21

    The vibrational theory of olfaction assumes that electron transfer occurs across odorants at the active sites of odorant receptors (ORs), serving as a sensitive measure of odorant vibrational frequencies, ultimately leading to olfactory perception. A previous study reported that human subjects differentiated hydrogen/deuterium isotopomers (isomers with isotopic atoms) of the musk compound cyclopentadecanone as evidence supporting the theory. Here, we find no evidence for such differentiation at the molecular level. In fact, we find that the human musk-recognizing receptor, OR5AN1, identified using a heterologous OR expression system and robustly responding to cyclopentadecanone and muscone, fails to distinguish isotopomers of these compounds in vitro. Furthermore, the mouse (methylthio)methanethiol (MTMT)-recognizing receptor, MOR244-3, and other selected human and mouse ORs, responded similarly to normal, deuterated, and C isotopomers of their respective ligands, paralleling our results with the musk receptor OR5AN1. These findings suggest that the proposed vibration theory does not apply to the human musk receptor OR5AN1, mouse thiol receptor MOR244-3, or other ORs examined. Also, contrary to the vibration theory predictions, muscone-d?? lacks the 1,380-1,550 cm? IR bands claimed to be essential for musk odor. Furthermore, our theoretical analysis shows that the proposed electron transfer mechanism of the vibrational frequencies of odorants could be easily suppressed by quantum effects of non-odorant molecular vibrational modes. As a result, these and other concerns about electron transfer at ORs, together with our extensive experimental data, argue against the plausibility of the vibration theory.

  20. Scalable quantum computer architecture with coupled donor-quantum dot qubits

    DOE Patents [OSTI]

    Schenkel, Thomas; Lo, Cheuk Chi; Weis, Christoph; Lyon, Stephen; Tyryshkin, Alexei; Bokor, Jeffrey

    2014-08-26

    A quantum bit computing architecture includes a plurality of single spin memory donor atoms embedded in a semiconductor layer, a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, wherein a first voltage applied across at least one pair of the aligned quantum dot and donor atom controls a donor-quantum dot coupling. A method of performing quantum computing in a scalable architecture quantum computing apparatus includes arranging a pattern of single spin memory donor atoms in a semiconductor layer, forming a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, applying a first voltage across at least one aligned pair of a quantum dot and donor atom to control a donor-quantum dot coupling, and applying a second voltage between one or more quantum dots to control a Heisenberg exchange J coupling between quantum dots and to cause transport of a single spin polarized electron between quantum dots.

  1. Out-of-Equilibrium Kondo Effect in Double Quantum Dots

    SciTech Connect (OSTI)

    Aguado, Ramon; Langreth, David C.

    2000-08-28

    The out-of-equilibrium transport properties of a double quantum dot system in the Kondo regime are studied theoretically by means of a two-impurity Anderson Hamiltonian with interimpurity hopping. The Hamiltonian is solved by means of a nonequilibrium generalization of the slave-boson mean-field theory. It is demonstrated that measurements of the differential conductance dI/dV , for appropriate values of voltages and tunneling couplings, can give a direct observation of the coherent superposition between the many-body Kondo states of each dot. For large voltages and arbitrarily large interdot tunneling, there is a critical voltage above which the physical behavior of the system again resembles that of two decoupled quantum dots. (c) 2000 The American Physical Society.

  2. Electronic transport properties of one dimensional lithium nanowire using density functional theory

    SciTech Connect (OSTI)

    Thakur, Anil; Kumar, Arun; Chandel, Surjeet; Ahluwalia, P. K.

    2015-05-15

    Single nanowire electrode devices are a unique platform for studying as energy storage devices. Lithium nanowire is of much importance in lithium ion batteries and therefore has received a great deal of attention in past few years. In this paper we investigated structural and electronic transport properties of Li nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Li nanowire are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for Li nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations correspondingly. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Agreement of bulk properties of Li with experimental values make the study of electronic and transport properties in lithium nanowires interesting because they are promising candidates as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Li nano wire indicates that Li nanowire can be used as an electrode device.

  3. Thermally-assisted-occupation density functional theory with generalized-gradient approximations

    SciTech Connect (OSTI)

    Chai, Jeng-Da

    2014-05-14

    We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative to our previous TAO-LDA (i.e., the local density approximation to TAO-DFT), the resulting TAO-GGAs are significantly superior for a wide range of applications, such as thermochemistry, kinetics, and reaction energies. For noncovalent interactions, TAO-GGAs with empirical dispersion corrections are shown to yield excellent performance. Due to their computational efficiency for systems with strong static correlation effects, TAO-LDA and TAO-GGAs are applied to study the electronic properties (e.g., the singlet-triplet energy gaps, vertical ionization potentials, vertical electron affinities, fundamental gaps, and symmetrized von Neumann entropy) of acenes with different number of linearly fused benzene rings (up to 100), which is very challenging for conventional electronic structure methods. The ground states of acenes are shown to be singlets for all the chain lengths studied here. With the increase of acene length, the singlet-triplet energy gaps, vertical ionization potentials, and fundamental gaps decrease monotonically, while the vertical electron affinities and symmetrized von Neumann entropy (i.e., a measure of polyradical character) increase monotonically.

  4. Fragment approach to constrained density functional theory calculations using Daubechies wavelets

    SciTech Connect (OSTI)

    Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry

    2015-06-21

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

  5. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    SciTech Connect (OSTI)

    Maeta, Takahiro; Sueoka, Koji

    2014-08-21

    Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

  6. Near surface stoichiometry in UO2: A density functional theory study

    SciTech Connect (OSTI)

    Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.; Manuel, Michele V.; Allen, Todd

    2015-08-01

    The mechanisms of oxygen stoichiometry variation in UO2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.

  7. Near surface stoichiometry in UO2: A density functional theory study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yu, Jianguo; Valderrama, Billy; Henderson, Hunter B.; Manuel, Michele V.; Allen, Todd

    2015-08-01

    The mechanisms of oxygen stoichiometry variation in UO2 at different temperature and oxygen partial pressure are important for understanding the dynamics of microstructure in these crystals. However, very limited experimental studies have been performed to understand the atomic structure of UO2 near surface and defect effects of near surface on stoichiometry in which the system can exchange atoms with the external reservoir. In this study, the near (110) surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variationmore » is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. By using the derived expression, it is observed that, under poor oxygen conditions, the stoichiometry of near surface is switched from hyperstoichiometric at 300 K with a depth around 3 nm to near-stoichiometric at 1000 K and hypostoichiometric at 2000 K. Furthermore, at very poor oxygen concentrations and high temperatures, our results also suggest that the bulk of the UO2 prefers to be hypostoichiometric, although the surface is near-stoichiometric.« less

  8. Quantum fluctuations in beam dynamics.

    SciTech Connect (OSTI)

    Kim, K.-J.

    1998-06-04

    Quantum effects could become important for particle and photon beams used in high-luminosity and high brightness applications in the current and next generation accelerators and radiation sources. This paper is a review of some of these effects.

  9. Dark Matter Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dark Matter Theory Dark Matter Theory Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email Dark Matter Theory The existence of dark matter can be traced back to the pioneering discoveries of Fritz Zwicky and Jan Oort that the motion of galaxies in the Coma cluster, and of nearby stars in our own Galaxy, do not follow the expected motion based on Newton's law of gravity and the observed visible

  10. Theory Center | Jefferson Lab

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Science Jefferson Lab Theory Center Theoretical research at Jefferson Lab is critical to the lab's efforts to fulfill its scientific mission. A D D I T I O N A L L I N K S: Research Seminars Recent Talks Positions Student Fellowship JPAC top-right bottom-left-corner bottom-right-corner Theory Center The Center for Theoretical and Computational Physics pursues a broad program of research in support of the physics being studied at Jefferson Lab and related facilities around the world. The Theory

  11. Santa Fe New Mexican: For cybersecurity, in quantum encryption...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    For cybersecurity, in quantum encryption we trust Santa Fe New Mexican: For cybersecurity, in quantum encryption we trust Los Alamos physicists developed a quantum random number...

  12. Promising future of quantum dots explored in conference

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Promising future of quantum dots explored Promising future of quantum dots explored in conference Researchers are gathering to reflect on two decades of quantum dot research at a...

  13. Nanoscale engineering boosts performance of quantum dot light...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum dot light emitting diodes Nanoscale engineering boosts performance of quantum dot light emitting diodes Quantum dots are nano-sized semiconductor particles whose emission...

  14. The Quantum Way of Sensing | Argonne Leadership Computing Facility

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    quantum optics and spintronics. He counts as a pioneer in the field of solid state spin quantum physics and has explored applications in photonics, spintronics, quantum computing ...

  15. Dual vortex theory of strongly interacting electrons: A non-Fermi liquid

    Office of Scientific and Technical Information (OSTI)

    with a twist (Journal Article) | SciTech Connect Dual vortex theory of strongly interacting electrons: A non-Fermi liquid with a twist Citation Details In-Document Search Title: Dual vortex theory of strongly interacting electrons: A non-Fermi liquid with a twist As discovered in the quantum Hall effect, a very effective way for strongly repulsive electrons to minimize their potential energy is to aquire nonzero relative angular momentum. We pursue this mechanism for interacting

  16. Convex polytopes and quantum separability

    SciTech Connect (OSTI)

    Holik, F.; Plastino, A.

    2011-12-15

    We advance a perspective of the entanglement issue that appeals to the Schlienz-Mahler measure [Phys. Rev. A 52, 4396 (1995)]. Related to it, we propose a criterium based on the consideration of convex subsets of quantum states. This criterium generalizes a property of product states to convex subsets (of the set of quantum states) that is able to uncover an interesting geometrical property of the separability property.

  17. Resilience to decoherence of the macroscopic quantum superpositions generated by universally covariant optimal quantum cloning

    SciTech Connect (OSTI)

    Spagnolo, Nicolo; Sciarrino, Fabio; De Martini, Francesco

    2010-09-15

    We show that the quantum states generated by universal optimal quantum cloning of a single photon represent a universal set of quantum superpositions resilient to decoherence. We adopt the Bures distance as a tool to investigate the persistence of quantum coherence of these quantum states. According to this analysis, the process of universal cloning realizes a class of quantum superpositions that exhibits a covariance property in lossy configuration over the complete set of polarization states in the Bloch sphere.

  18. Quantum well multijunction photovoltaic cell

    DOE Patents [OSTI]

    Chaffin, Roger J.; Osbourn, Gordon C.

    1987-01-01

    A monolithic, quantum well, multilayer photovoltaic cell comprises a p-n junction comprising a p-region on one side and an n-region on the other side, each of which regions comprises a series of at least three semiconductor layers, all p-type in the p-region and all n-type in the n-region; each of said series of layers comprising alternating barrier and quantum well layers, each barrier layer comprising a semiconductor material having a first bandgap and each quantum well layer comprising a semiconductor material having a second bandgap when in bulk thickness which is narrower than said first bandgap, the barrier layers sandwiching each quantum well layer and each quantum well layer being sufficiently thin that the width of its bandgap is between said first and second bandgaps, such that radiation incident on said cell and above an energy determined by the bandgap of the quantum well layers will be absorbed and will produce an electrical potential across said junction.

  19. Quantum well multijunction photovoltaic cell

    DOE Patents [OSTI]

    Chaffin, R.J.; Osbourn, G.C.

    1983-07-08

    A monolithic, quantum well, multilayer photovoltaic cell comprises a p-n junction comprising a p-region on one side and an n-region on the other side, each of which regions comprises a series of at least three semiconductor layers, all p-type in the p-region and all n-type in the n-region; each of said series of layers comprising alternating barrier and quantum well layers, each barrier layer comprising a semiconductor material having a first bandgap and each quantum well layer comprising a semiconductor material having a second bandgap when in bulk thickness which is narrower than said first bandgap, the barrier layers sandwiching each quantum well layer and each quantum well layer being sufficiently thin that the width of its bandgap is between said first and second bandgaps, such that radiation incident on said cell and above an energy determined by the bandgap of the quantum well layers will be absorbed and will produce an electrical potential across said junction.

  20. Theory and Modeling Capabilities | Argonne National Laboratory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and Lanczos (bound state) quantum codes for molecular motion in nanoconfined environments Molecular dynamics and quantum codes for molecular motion in nanoconfined environments...

  1. Nodal Diffusion & Transport Theory

    Energy Science and Technology Software Center (OSTI)

    1992-02-19

    DIF3D solves multigroup diffusion theory eigenvalue, adjoint, fixed source, and criticality (concentration, buckling, and dimension search) problems in 1, 2, and 3-space dimensions for orthogonal (rectangular or cylindrical), triangular, and hexagonal geometries. Anisotropic diffusion theory coefficients are permitted. Flux and power density maps by mesh cell and regionwise balance integrals are provided. Although primarily designed for fast reactor problems, upscattering and internal black boundary conditions are also treated.

  2. Shortcuts to adiabaticity from linear response theory

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian

    2015-10-23

    A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts tomore » adiabaticity for specific and very short driving times.« less

  3. Shortcuts to adiabaticity from linear response theory

    SciTech Connect (OSTI)

    Acconcia, Thiago V.; Bonança, Marcus V. S.; Deffner, Sebastian

    2015-10-23

    A shortcut to adiabaticity is a finite-time process that produces the same final state as would result from infinitely slow driving. We show that such shortcuts can be found for weak perturbations from linear response theory. Moreover, with the help of phenomenological response functions, a simple expression for the excess work is found—quantifying the nonequilibrium excitations. For two specific examples, i.e., the quantum parametric oscillator and the spin 1/2 in a time-dependent magnetic field, we show that finite-time zeros of the excess work indicate the existence of shortcuts. We finally propose a degenerate family of protocols, which facilitates shortcuts to adiabaticity for specific and very short driving times.

  4. Lattice Gauge Theory for Nuclear Physics

    SciTech Connect (OSTI)

    Konstantinos Orginos

    2012-12-01

    Quantum Chromodynamcs (QCD) is now established as the theory of strong interactions. A plethora of hadronic physics phenomena can be explained and described by QCD. From the early days of QCD, it was clear that low energy phenomena require a non-perturbative approach. Lattice QCD is a non-perturbative formulation of QCD that is particularly suited for numerical calculations. Today, supercomputers have achieved performance cabable of performing calculations that allow us to understand complex phenomana that arise from QCD. In this talk I will review the most recent results, relevant to nuclear physics. In particular, I will focus on results relevant to the structure and interactions of hadrons. Finally, I will comment on the opportunities opening up as we approach the era of exaflop computing.

  5. MiniDFT

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    the Fock matrix is constructed and then diagonalized. To build the Fock matrix, Fast Fourier Transforms are used to tranform orbitals from the plane wave basis ( where the...

  6. Solid State Theory of Photovoltaic Materials: Nanoscale Grain Boundaries and Doping CIGS

    SciTech Connect (OSTI)

    Zunger, A

    2005-01-01

    We use modern first-principles electronic structure theory to investigate (1) why are grain boundaries in chalcopyrites passive; (2) can chalcopyrites be doped by transition metals, and; (3) can hot electrons and carrier multiplication be efficient in quantum-dot solar cells.

  7. Wave chaos in quantum systems with point interaction

    SciTech Connect (OSTI)

    Albeverio, S. (Ruhr Univ. Bochum (West Germany) CERFIM, Locarno (Switzerland)); Seba, P. (Ruhr Univ. Bochum (West Germany) Univ. of Essen (West Germany))

    1991-07-01

    The authors study perturbations {cflx H} of the quantized version {cflx H}{sub 0} of integrable Hamiltonian systems by point interactions. They relate the eigenvalues of {cflx H} to the zeros of a certain meromorphic function {xi}. Assuming the eigenvalues of {cflx H}{sub 0} are Poisson distributed, they get detailed information on the joint distribution of the zeros of {xi} and give bounds on the probability density for the spacings of eigenvalues of {cflx H}. Their results confirm the wave chaos phenomenon, as different from the quantum chaos phenomenon predicted by random matrix theory.

  8. Electronic structure of nanocrystal quantum-dot quantumwells

    SciTech Connect (OSTI)

    Schrier, Joshua; Wang, Lin-Wang

    2006-06-26

    The electronic states of CdS/CdSe/CdS colloidal nanocrystalquantum-dot quantum wells are studied by large-scale pseudopotentiallocal density approximation (LDA) calculations. Using this approach, wedetermine the effects of CdS core size, CdSe well thickness, and CdSshell thickness on the band-edge wave functions, band-gap, andelectron-hole Coulomb interactions. We find the conduction-band wavefunction to be less confined to the CdSe well layer than predicted by kcdot p effective-mass theory, which accounts for the previous underestimation of the electron g factor.

  9. Nuclear Forces from Lattice Quantum Chromodynamics Martin J. Savage

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Forces from Lattice Quantum Chromodynamics Martin J. Savage Institute for Nuclear Theory Large Scale Computing and Storage Requirements for Nuclear Physics (NP): Target 2017 April 2014 1 Monday, April 28, 2014 Solve QCD From QCD to Nuclei 2 FRIB Lattice QCD Monday, April 28, 2014 Core-Collapse Supernova Black-Hole or Neutron Star ? SN1987a (Mezzacappa et al) Y n n K Nuclear EoS n n n Monday, April 28, 2014 Spin-pairing Shell-structure Vibrational and rotational excitations Λ QCD m u Λ QCD m d

  10. Quantum superposition principle and gravitational collapse: Scattering times for spherical shells

    SciTech Connect (OSTI)

    Ambrus, M.; Hajicek, P.

    2005-09-15

    A quantum theory of spherically symmetric thin shells of null dust and their gravitational field is studied. In Nucl. Phys. B603, 555 (2001), it has been shown how superpositions of quantum states with different geometries can lead to a solution of the singularity problem and black hole information paradox: the shells bounce and re-expand and the evolution is unitary. The corresponding scattering times will be defined in the present paper. To this aim, a spherical mirror of radius R{sub m} is introduced. The classical formula for scattering times of the shell reflected from the mirror is extended to quantum theory. The scattering times and their spreads are calculated. They have a regular limit for R{sub m}{yields}0 and they reveal a resonance at E{sub m}=c{sup 4}R{sub m}/2G. Except for the resonance, they are roughly of the order of the time the light needs to cross the flat space distance between the observer and the mirror. Some ideas are discussed of how the construction of the quantum theory could be changed so that the scattering times become considerably longer.

  11. History dependent quantum random walks as quantum lattice gas automata

    SciTech Connect (OSTI)

    Shakeel, Asif E-mail: dmeyer@math.ucsd.edu Love, Peter J. E-mail: dmeyer@math.ucsd.edu; Meyer, David A. E-mail: dmeyer@math.ucsd.edu

    2014-12-15

    Quantum Random Walks (QRW) were first defined as one-particle sectors of Quantum Lattice Gas Automata (QLGA). Recently, they have been generalized to include history dependence, either on previous coin (internal, i.e., spin or velocity) states or on previous position states. These models have the goal of studying the transition to classicality, or more generally, changes in the performance of quantum walks in algorithmic applications. We show that several history dependent QRW can be identified as one-particle sectors of QLGA. This provides a unifying conceptual framework for these models in which the extra degrees of freedom required to store the history information arise naturally as geometrical degrees of freedom on the lattice.

  12. Nontoxic quantum dot research improves solar cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    reported for any quantum dot solar cell," said Hunter McDaniel. Record power-conversion efficiency at Los Alamos from quantum-dot sensitized photovoltaics LOS ALAMOS, N.M., Dec....

  13. Double logarithmic asymptotic behavior in quantum chromodynamics

    SciTech Connect (OSTI)

    Kirschner, R.

    1981-08-01

    The double logarithmic contributions to the quark-(anti)quark scattering and annihilation amplitudes are summed to all orders in quantum chromodynamics. The results are a generalization of the calculations of Gorshkov et al. in the case of quantum electrodynamics.

  14. Quantum Process Matrix Computation by Monte Carlo

    Energy Science and Technology Software Center (OSTI)

    2012-09-11

    The software package, processMC, is a python script that allows for the rapid modeling of small , noisy quantum systems and the computation of the averaged quantum evolution map.

  15. QKarD Quantum Smart Card

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    QKarD Quantum Smart Card QKarD Quantum Smart Card Los Alamos National Laboratory (LANL) scientists have developed a revolutionary technology entitled "QKarD" that implements the...

  16. Center for Defect Physics in Structural Materials - CDP

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Center for Defect Physics in Structural Materials - CDP LLNL Co-PI: Randy Hood [e-mail] [bio] Goals of LLNL Research Atomic and magnetic interactions treated using ab initio density functional theory (DFT). Quantum Monte Carlo (QMC) calculations of defect structures and energetics to validate and improve DFT treatment. QMC calculations of vacancy, divacancy, and self-interstitial defects and helium-vacancy complexes in aluminum are underway. QMC Benchmark Accuracy Total energies calculated using

  17. Super-radiance and open quantum systems

    SciTech Connect (OSTI)

    Volya, Alexander [Department of Physics, Florida State University, Tallahassee, FL 32306-4350 (United States); Zelevinsky, Vladimir [NSCL, Michigan State University, East Lansing, MI 48824-1321 (United States); Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824-1321 (United States)

    2005-07-08

    Quantum wires, loosely bound nuclei, molecules in chemical reactions and exotic narrow pentaquark states are different examples of open quantum mesoscopic systems. The coupling with and through continuum is their common feature. We discuss general properties of quantum systems in the regime of strong continuum coupling, when the mechanism of Dicke super-radiance changes intrinsic dynamics, signatures of quantum chaos, lifetime of unstable states and reaction cross sections. The examples are shown for various areas of mesoscopic physics.

  18. What the Blank Makes Quantum Dots Blink?

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    What the Blank Makes Quantum Dots Blink? What the Blank Makes Quantum Dots Blink? Calculations confirm that surface flaws are behind fluorescence intermittency in silicon nanocrystals June 15, 2015 Contact: Margie Wylie, mwylie@lbl.gov, +1 510 486 7421 Quantum dots are semiconductors just a few nanometers in diameter that can glow Quantum dots (shown here dissolved in liquid under ultraviolet light) offer tantalizing prospects for new technologies if scientists can stop them blinking. (Photo by

  19. Nontoxic quantum dot research improves solar cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nontoxic quantum dot research improves solar cells Nontoxic quantum dot research improves solar cells Solar cells made with low-cost, nontoxic copper-based quantum dots can achieve unprecedented longevity and efficiency, according to a study by LANL and Sharp Corporation. December 10, 2013 Hunter McDaniel, Los Alamos National Laboratory postdoctoral researcher, works in the laboratory developing next-generation quantum dots that could revolutionize photovoltaic technology. Hunter McDaniel, Los

  20. Critical-field theory of the Kondo lattice model in two dimensions

    SciTech Connect (OSTI)

    Kim, Ki-Seok

    2005-05-15

    In the context of the U(1) slave-boson theory we derive a critical-field theory near the quantum-critical point of the Kondo lattice model in two spatial dimensions. First, we argue that strong gauge fluctuations in the U(1) slave-boson theory give rise to confinement between spinons and holons, thus causing 'neutralized' spinons in association with the slave-boson U(1) gauge field. Second, we show that critical fluctuations of Kondo singlets near the quantum-critical point result in a new U(1) gauge field. This emergent gauge field has nothing to do with the slave-boson U(1) gauge field. Third, we find that the slave-boson U(1) gauge field can be exactly integrated out in the low-energy limit. As a result we find a critical-field theory in terms of renormalized conduction electrons and neutralized spinons interacting via the new emergent U(1) gauge field. Based on this critical-field theory we obtain the temperature dependence of the specific heat and the imaginary part of the self-energy of the renormalized electrons. These quantities display non-Fermi-liquid behavior near the quantum-critical point.

  1. Quantum Indeterminacy of Cosmic Systems

    SciTech Connect (OSTI)

    Hogan, Craig J.

    2013-12-30

    It is shown that quantum uncertainty of motion in systems controlled mainly by gravity generally grows with orbital timescale $H^{-1}$, and dominates classical motion for trajectories separated by distances less than $\\approx H^{-3/5}$ in Planck units. For example, the cosmological metric today becomes indeterminate at macroscopic separations, $H_0^{-3/5}\\approx 60$ meters. Estimates suggest that entangled non-localized quantum states of geometry and matter may significantly affect fluctuations during inflation, and connect the scale of dark energy to that of strong interactions.

  2. Twinned silicon and germanium nanocrystals: Formation, stability and quantum confinement

    SciTech Connect (OSTI)

    Yu, Ting; Pi, Xiaodong Ni, Zhenyi; Zhang, Hui; Yang, Deren

    2015-03-15

    Although twins are often observed in Si/Ge nanocrystals (NCs), little theoretical investigation has been carried out to understand this type of important planar defects in Si/Ge NCs. We now study the twinning of Si/Ge NCs in the frame work of density functional theory by representatively considering single-twinned and fivefold-twinned Si/Ge NCs. It is found that the formation of twinned Si/Ge NCs is thermodynamically possible. The effect of twinning on the formation of Si NCs is different from that of Ge NCs. For both Si and Ge NCs twinning enhances their stability. The quantum confinement effect is weakened by twinning for Si NCs. Twinning actually enhances the quantum confinement of Ge NCs when they are small (<136 atoms), while weakening the quantum confinement of Ge NCs as their size is large (>136 atoms). The current results help to better understand the experimental work on twinned Si/Ge NCs and guide the tuning of Si/Ge-NC structures for desired properties.

  3. Properties of classical and quantum Jensen-Shannon divergence

    SciTech Connect (OSTI)

    Brieet, Jop; Harremoees, Peter

    2009-05-15

    Jensen-Shannon divergence (JD) is a symmetrized and smoothed version of the most important divergence measure of information theory, Kullback divergence. As opposed to Kullback divergence it determines in a very direct way a metric; indeed, it is the square of a metric. We consider a family of divergence measures (JD{sub {alpha}} for {alpha}>0), the Jensen divergences of order {alpha}, which generalize JD as JD{sub 1}=JD. Using a result of Schoenberg, we prove that JD{sub {alpha}} is the square of a metric for {alpha} is an element of (0,2], and that the resulting metric space of probability distributions can be isometrically embedded in a real Hilbert space. Quantum Jensen-Shannon divergence (QJD) is a symmetrized and smoothed version of quantum relative entropy and can be extended to a family of quantum Jensen divergences of order {alpha} (QJD{sub {alpha}}). We strengthen results by Lamberti and co-workers by proving that for qubits and pure states, QJD{sub {alpha}}{sup 1/2} is a metric space which can be isometrically embedded in a real Hilbert space when {alpha} is an element of (0,2]. In analogy with Burbea and Rao's generalization of JD, we also define general QJD by associating a Jensen-type quantity to any weighted family of states. Appropriate interpretations of quantities introduced are discussed and bounds are derived in terms of the total variation and trace distance.

  4. The effective field theory of dark energy

    SciTech Connect (OSTI)

    Gubitosi, Giulia; Vernizzi, Filippo; Piazza, Federico E-mail: fpiazza@apc.univ-paris7.fr

    2013-02-01

    We propose a universal description of dark energy and modified gravity that includes all single-field models. By extending a formalism previously applied to inflation, we consider the metric universally coupled to matter fields and we write in terms of it the most general unitary gauge action consistent with the residual unbroken symmetries of spatial diffeomorphisms. Our action is particularly suited for cosmological perturbation theory: the background evolution depends on only three operators. All other operators start at least at quadratic order in the perturbations and their effects can be studied independently and systematically. In particular, we focus on the properties of a few operators which appear in non-minimally coupled scalar-tensor gravity and galileon theories. In this context, we study the mixing between gravity and the scalar degree of freedom. We assess the quantum and classical stability, derive the speed of sound of fluctuations and the renormalization of the Newton constant. The scalar can always be de-mixed from gravity at quadratic order in the perturbations, but not necessarily through a conformal rescaling of the metric. We show how to express covariant field-operators in our formalism and give several explicit examples of dark energy and modified gravity models in our language. Finally, we discuss the relation with the covariant EFT methods recently appeared in the literature.

  5. Benchmarking nuclear fission theory

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bertsch, G. F.; Loveland, W.; Nazarewicz, W.; Talou, P.

    2015-05-14

    We suggest a small set of fission observables to be used as test cases for validation of theoretical calculations. Thus, the purpose is to provide common data to facilitate the comparison of different fission theories and models. The proposed observables are chosen from fission barriers, spontaneous fission lifetimes, fission yield characteristics, and fission isomer excitation energies.

  6. X-ray diffraction, spectroscopic and DFT studies of 1-(4-bromophenyl)-3,5-diphenylformazan

    SciTech Connect (OSTI)

    Tezcan, H.; Tokay, N.; Alpaslan, G.; Erdnmez, A.

    2013-12-15

    The crystal structure of 1-(4-bromophenyl)-3,5-diphenylformazan was determined by X-ray single crystal diffraction technique. The crystals are orthorhombic, a = 23.0788(9), b = 7.9606(3), c = 18.6340(12) , Z = 8, sp. gr. Pbca, R{sub 1} = 0.074. The structure was also examined using the density-functional theory. Its structure stability, and frontier molecular orbital components were discussed and the results were compared with X-ray and spectral results. The maximum absorbtion peaks of the UV-vis spectrum of the compound have been calculated using the time-dependent density-functional theory. It was found a good agreement between the calculated and experimental maximum absorption wavelength.

  7. NON-EQUILIBRIUM DYNAMICS OF MANY-BODY QUANTUM SYSTEMS: FUNDAMENTALS AND NEW FRONTIER

    SciTech Connect (OSTI)

    DeMille, David; LeHur, Karyn

    2013-11-27

    Rapid progress in nanotechnology and naofabrication techniques has ushered in a new era of quantum transport experiments. This has in turn heightened the interest in theoretical understanding of nonequilibrium dynamics of strongly correlated quantum systems. This project has advanced the frontiers of understanding in this area along several fronts. For example, we showed that under certain conditions, quantum impurities out of equilibrium can be reformulated in terms of an effective equilibrium theory; this makes it possible to use the gamut of tools available for quantum systems in equilibrium. On a different front, we demonstrated that the elastic power of a transmitted microwave photon in circuit QED systems can exhibit a many-body Kondo resonance. We also showed that under many circumstances, bipartite fluctuations of particle number provide an effective tool for studying many-body physicsparticularly the entanglement properties of a many-body system. This implies that it should be possible to measure many-body entanglement in relatively simple and tractable quantum systems. In addition, we studied charge relaxation in quantum RC circuits with a large number of conducting channels, and elucidated its relation to Kondo models in various regimes. We also extended our earlier work on the dynamics of driven and dissipative quantum spin-boson impurity systems, deriving a new formalism that makes it possible to compute the full spin density matrix and spin-spin correlation functions beyond the weak coupling limit. Finally, we provided a comprehensive analysis of the nonequilibrium transport near a quantum phase transition in the case of a spinless dissipative resonant-level model. This project supported the research of two Ph.D. students and two postdoctoral researchers, whose training will allow them to further advance the field in coming years.

  8. Density Functional Theory Calculations of Mass Transport in UO2

    SciTech Connect (OSTI)

    Andersson, Anders D.; Dorado, Boris; Uberuaga, Blas P.; Stanek, Christopher R.

    2012-06-26

    In this talk we present results of density functional theory (DFT) calculations of U, O and fission gas diffusion in UO{sub 2}. These processes all impact nuclear fuel performance. For example, the formation and retention of fission gas bubbles induce fuel swelling, which leads to mechanical interaction with the clad thereby increasing the probability for clad breach. Alternatively, fission gas can be released from the fuel to the plenum, which increases the pressure on the clad walls and decreases the gap thermal conductivity. The evolution of fuel microstructure features is strongly coupled to diffusion of U vacancies. Since both U and fission gas transport rates vary strongly with the O stoichiometry, it is also important to understand O diffusion. In order to better understand bulk Xe behavior in UO{sub 2{+-}x} we first calculate the relevant activation energies using DFT techniques. By analyzing a combination of Xe solution thermodynamics, migration barriers and the interaction of dissolved Xe atoms with U, we demonstrate that Xe diffusion predominantly occurs via a vacancy-mediated mechanism. Since Xe transport is closely related to diffusion of U vacancies, we have also studied the activation energy for this process. In order to explain the low value of 2.4 eV found for U migration from independent damage experiments (not thermal equilibrium) the presence of vacancy clusters must be included in the analysis. Next we investigate species transport on the (111) UO{sub 2} surface, which is motivated by the formation of small voids partially filled with fission gas atoms (bubbles) in UO{sub 2} under irradiation. Surface diffusion could be the rate-limiting step for diffusion of such bubbles, which is an alternative mechanism for mass transport in these materials. As expected, the activation energy for surface diffusion is significantly lower than for bulk transport. These results are further discussed in terms of engineering-scale fission gas release models. Finally, oxidation of UO{sub 2} and the importance of cluster formation for understanding thermodynamic and kinetic properties of UO{sub 2+x} are investigated.

  9. Theory & Computation > Research > The Energy Materials Center...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Theory & Computation In This Section Computation & Simulation Theory & Computation Computation & Simulation...

  10. Engineering Light: Quantum Cascade Lasers

    ScienceCinema (OSTI)

    Claire Gmachl

    2010-09-01

    Quantum cascade lasers are ideal for environmental sensing and medical diagnostic applications. Gmachl discusses how these lasers work, and their applications, including their use as chemical trace gas sensors. As examples of these applications, she briefly presents results from her field campaign at the Beijing Olympics, and ongoing campaigns in Texas, Maryland, and Ghana.

  11. Vortex operators in gauge field theories

    SciTech Connect (OSTI)

    Polchinski, J.

    1980-07-01

    Several related aspects of the 't Hooft vortex operator are studied. The current picture of the vacuum of quantum chromodynamics, the idea of dual field theories, and the idea of the vortex operator are reviewed first. The Abelian vortex operator written in terms of elementary fields and the calculation of its Green's functions are considered. A two-dimensional solvable model of a Dirac string is presented. The expression of the Green's functions more neatly in terms of Wu and Yang's geometrical idea of sections is addressed. The renormalization of the Green's functions of two kinds of Abelian looplike operators, the Wilson loop and the vortex operator, is studied; for both operators only an overall multiplicative renormalization is needed. In the case of the vortex this involves a surprising cancellation. Next, the dependence of the Green's functions of the Wilson and 't Hooft operators on the nature of the vacuum is discussed. The cluster properties of the Green's functions are emphasized. It is seen that the vortex operator in a massive Abelian theory always has surface-like clustering. The form of Green's functions in terms of Feynman graphs is the same in Higgs and symmetric phases; the difference appears in the sum over all tadpole trees. Finally, systems having fields in the fundamental representation are considered. When these fields enter only weakly into the dynamics, a vortex-like operator is anticipated. Any such operator can no longer be local looplike, but must have commutators at long range. A U(1) lattice gauge theory with two matter fields, one singly charged (fundamental) and one doubly charged (adjoint), is examined. When the fundamental field is weakly coupled, the expected phase transitions are found. When it is strongly coupled, the operator still appears to be a good order parameter, a discontinuous change in its behavior leads to a new phase transition. 18 figures.

  12. Bloch theory of entangled photon generation in nonlinear photonic crystals

    SciTech Connect (OSTI)

    Irvine, William T.M.; Dood, Michiel J.A. de; Bouwmeester, Dirk [Department of Physics, University of California, Santa Barbara, California 93106 (United States)

    2005-10-15

    We present a quantum-mechanical description of parametric down conversion and phase matching of Bloch waves in nonlinear photonic crystals. We discuss the theory in one-dimensional Bragg structures giving a recipe for calculating the down-converted emission strength and direction. We exemplify the discussion by making explicit analytical predictions for the emission amplitude and direction from a one-dimensional structure that consists of alternating layers of Al{sub 0.4}Ga{sub 0.6}As and air. We show that the emission is suitable for the extraction of polarization-entangled photons.

  13. Inflation and dark energy from the Brans-Dicke theory

    SciTech Connect (OSTI)

    Artymowski, Michał; Lalak, Zygmunt; Lewicki, Marek

    2015-06-17

    We consider the Brans-Dicke theory motivated by the f(R)=R+αR{sup n}−βR{sup 2−n} model to obtain a stable minimum of the Einstein frame scalar potential of the Brans-Dicke field. As a result we have obtained an inflationary scalar potential with non-zero value of residual vacuum energy, which may be a source of dark energy. In addition we discuss the probability of quantum tunnelling from the minimum of the potential. Our results can be easily consistent with PLANCK or BICEP2 data for appropriate choices of the value of n and ω.

  14. Salinas : theory manual.

    SciTech Connect (OSTI)

    Walsh, Timothy Francis; Reese, Garth M.; Bhardwaj, Manoj Kumar

    2011-11-01

    Salinas provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Salinas. For a more detailed description of how to use Salinas, we refer the reader to Salinas, User's Notes. Many of the constructs in Salinas are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Salinas are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer notes manual, the user's notes and of course the material in the open literature.

  15. Voltage-controlled entanglement and quantum-information transfer between

    Office of Scientific and Technical Information (OSTI)

    spatially separated quantum-dot molecules (Journal Article) | SciTech Connect Voltage-controlled entanglement and quantum-information transfer between spatially separated quantum-dot molecules Citation Details In-Document Search Title: Voltage-controlled entanglement and quantum-information transfer between spatially separated quantum-dot molecules We propose two schemes for generating entanglement and quantum-state transfer (QST) between two spatially separated semiconductor quantum dot

  16. Theory & Modeling

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Theory & Modeling - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs Advanced

  17. Final Technical Report for DE-SC0001878 [Theory and Simulation of Defects in Oxide Materials

    SciTech Connect (OSTI)

    Chelikowsky, James R.

    2014-04-14

    We explored a wide variety of oxide materials and related problems, including materials at the nanoscale and generic problems associated with oxide materials such as the development of more efficient computational tools to examine these materials. We developed and implemented methods to understand the optical and structural properties of oxides. For ground state properties, our work is predominantly based on pseudopotentials and density functional theory (DFT), including new functionals and going beyond the local density approximation (LDA): LDA+U. To study excited state properties (quasiparticle and optical excitations), we use time dependent density functional theory, the GW approach, and GW plus Bethe-Salpeter equation (GW-BSE) methods based on a many-body Green function approaches. Our work focused on the structural, electronic, optical and magnetic properties of defects (such as oxygen vacancies) in hafnium oxide, titanium oxide (both bulk and clusters) and related materials. We calculated the quasiparticle defect states and charge transition levels of oxygen vacancies in monoclinic hafnia. we presented a milestone G0W0 study of two of the crystalline phases of dye-sensitized TiO{sub 2} clusters. We employed hybrid density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. To identify the possible effect of epitaxial strain on stabilization of the ferromagnetic state of LaCoO{sub 3} (LCO), we compare the total energy of the magnetic and nonmagnetic states of the strained theoretical bulk structure.

  18. Fluorescence resonance energy transfer measured by spatial photon migration in CdSe-ZnS quantum dots colloidal systems as a function of concentration

    SciTech Connect (OSTI)

    Azevedo, G.; Monte, A. F. G.; Reis, A. F.; Messias, D. N.

    2014-11-17

    The study of the spatial photon migration as a function of the concentration brings into attention the problem of the energy transfer in quantum dot embedded systems. By measuring the photon propagation and its spatial dependence, it is possible to understand the whole dynamics in a quantum dot system, and also improve their concentration dependence to maximize energy propagation due to radiative and non-radiative processes. In this work, a confocal microscope was adapted to scan the spatial distribution of photoluminescence from CdSe-ZnS core-shell quantum dots in colloidal solutions. The energy migration between the quantum dots was monitored by the direct measurement of the photon diffusion length, according to the diffusion theory. We observed that the photon migration length decreases by increasing the quantum dot concentration, this kind of behavior has been regarded as a signature of Frster resonance energy transfer in the system.

  19. Density functional theory study of chemical sensing on surfaces of single-layer MoS{sub 2} and graphene

    SciTech Connect (OSTI)

    Mehmood, F.; Pachter, R.

    2014-04-28

    In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS{sub 2} and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO{sub 2} substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS{sub 2} as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity.

  20. Landau damping and the onset of particle trapping in quantum plasmas

    SciTech Connect (OSTI)

    Daligault, Jrme

    2014-04-15

    Using analytical theory and simulations, we assess the impact of quantum effects on non-linear wave-particle interactions in quantum plasmas. We more specifically focus on the resonant interaction between Langmuir waves and electrons, which, in classical plasmas, lead to particle trapping. Two regimes are identified depending on the difference between the time scale of oscillation t{sub B}(k)=?(m/eEk) of a trapped electron and the quantum time scale t{sub q}(k)=2m/?k{sup 2} related to recoil effect, where E and k are the wave amplitude and wave vector. In the classical-like regime, t{sub B}(k)?theory. In the quantum regime, t{sub B}(k)?>?t{sub q}(k), particle trapping is hampered by the finite recoil imparted to resonant electrons in their interactions with plasmons.

  1. Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; Morales, Maguel A.

    2016-01-19

    An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

  2. Variational perturbation theory and nonperturbative calculations in QCD

    SciTech Connect (OSTI)

    Solovtsova, O. P.

    2013-10-15

    A nonperturbative approach based on the variational perturbation theory in quantum chromodynamics is developed. The variational series is different from the conventional perturbative expansion and can be used to go beyond the weak-coupling regime. The approach suggested takes into account the summation of threshold singularities and the involvement of nonperturbative light quark masses. Phenomenological applications of this approach to describe physical quantities connected with the hadronic {tau}-decay data: the R{sub {tau}} ratio, the light-quark Adler function, and the smeared R{sub {Delta}} function are presented. The description of examined quantities includes an infrared region and, therefore, they cannot be directly calculated within the standard perturbation theory. It is shown that in spite of this fact the approach suggested gives a rather good result for these quantities down to the lowest energy scale.

  3. Perturbation approach for nuclear magnetic resonance solid-state quantum computation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Berman, G. P.; Kamenev, D. I.; Tsifrinovich, V. I.

    2003-01-01

    A dynmore » amics of a nuclear-spin quantum computer with a large number ( L = 1000 ) of qubits is considered using a perturbation approach. Small parameters are introduced and used to compute the error in an implementation of an entanglement between remote qubits, using a sequence of radio-frequency pulses. The error is computed up to the different orders of the perturbation theory and tested using exact numerical solution.« less

  4. Quantum nature of ROT and TRI asymmetries in the ternary fission of nuclei

    SciTech Connect (OSTI)

    Bunakov, V. E.; Kadmensky, S. G.; Kadmensky, S. S.

    2010-08-15

    Effects of T-odd asymmetry in ternary-nuclear-fission reactions induced by polarized cold neutrons are considered within quantum theory. It is shown that the asymmetry coefficient can be expressed in terms of experimental angular distributions of third particles in reactions induced by unpolarized neutrons. The explicit form of this coefficient makes it possible to explain the difference in the magnitudes and signs of the TRI and ROT effects observed experimentally for different targets.

  5. Resonances in Coupled πK-ηK Scattering from Quantum Chromodynamics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Dudek, Jozef J.; Edwards, Robert G.; Thomas, Christopher E.; Wilson, David J.

    2014-10-01

    Using first-principles calculation within Quantum Chromodynamics, we are able to reproduce the pattern of experimental strange resonances which appear as complex singularities within coupled πK, ηK scattering amplitudes. We make use of numerical computation within the lattice discretized approach to QCD, extracting the energy dependence of scattering amplitudes through their relation- ship to the discrete spectrum of the theory in a finite-volume, which we map out in unprecedented detail.

  6. Murray Gell-Mann, the Eightfold Way, Quarks, and Quantum Chromodynamics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Murray Gell-Mann, the Eightfold Way, and Quantum Chromodynamics Resources with Additional Information Murray Gell-Mann Courtesy of the Santa Fe Institute 'In 1969, Professor Gell-Mann received the Nobel Prize in physics for his work on the theory of elementary particles. Professor Gell-Mann's "eightfold way" theory brought order to the chaos created by the discovery of some 100 particles in the atom's nucleus. Then he found that all of those particles, including the neutron and proton,

  7. Quantum Dot Light Emitting Diode

    SciTech Connect (OSTI)

    Keith Kahen

    2008-07-31

    The project objective is to create low cost coatable inorganic light emitting diodes, composed of quantum dot emitters and inorganic nanoparticles, which have the potential for efficiencies equivalent to that of LEDs and OLEDs and lifetime, brightness, and environmental stability between that of LEDs and OLEDs. At the end of the project the Recipient shall gain an understanding of the device physics and properties of Quantum-Dot LEDs (QD-LEDs), have reliable and accurate nanocrystal synthesis routines, and have formed green-yellow emitting QD-LEDs with a device efficiency greater than 3 lumens/W, a brightness greater than 400 cd/m2, and a device operational lifetime of more than 1000 hours. Thus the aim of the project is to break the current cost-efficiency paradigm by creating novel low cost inorganic LEDs composed of inorganic nanoparticles.

  8. Quantum Dot Light Emitting Diode

    SciTech Connect (OSTI)

    Kahen, Keith

    2008-07-31

    The project objective is to create low cost coatable inorganic light emitting diodes, composed of quantum dot emitters and inorganic nanoparticles, which have the potential for efficiencies equivalent to that of LEDs and OLEDs and lifetime, brightness, and environmental stability between that of LEDs and OLEDs. At the end of the project the Recipient shall gain an understanding of the device physics and properties of Quantum-Dot LEDs (QD-LEDs), have reliable and accurate nanocrystal synthesis routines, and have formed green-yellow emitting QD-LEDs with a device efficiency greater than 3 lumens/W, a brightness greater than 400 cd/m{sup 2}, and a device operational lifetime of more than 1000 hours. Thus the aim of the project is to break the current cost-efficiency paradigm by creating novel low cost inorganic LEDs composed of inorganic nanoparticles.

  9. Quantum simulations of physics problems

    SciTech Connect (OSTI)

    Somma, R. D.; Ortiz, G.; Knill, E. H.; Gubernatis, J. E.

    2003-01-01

    If a large Quantum Computer (QC) existed today, what type of physical problems could we efficiently simulate on it that we could not efficiently simulate on a classical Turing machine? In this paper we argue that a QC could solve some relevant physical 'questions' more efficiently. The existence of one-to-one mappings between different algebras of observables or between different Hilbert spaces allow us to represent and imitate any physical system by any other one (e.g., a bosonic system by a spin-1/2 system). We explain how these mappings can be performed, and we show quantum networks useful for the efficient evaluation of some physical properties, such as correlation functions and energy spectra.

  10. CORRELATIONS IN CONFINED QUANTUM PLASMAS

    SciTech Connect (OSTI)

    DUFTY J W

    2012-01-11

    This is the final report for the project 'Correlations in Confined Quantum Plasmas', NSF-DOE Partnership Grant DE FG02 07ER54946, 8/1/2007 - 7/30/2010. The research was performed in collaboration with a group at Christian Albrechts University (CAU), Kiel, Germany. That collaboration, almost 15 years old, was formalized during the past four years under this NSF-DOE Partnership Grant to support graduate students at the two institutions and to facilitate frequent exchange visits. The research was focused on exploring the frontiers of charged particle physics evolving from new experimental access to unusual states associated with confinement. Particular attention was paid to combined effects of quantum mechanics and confinement. A suite of analytical and numerical tools tailored to the specific inquiry has been developed and employed

  11. Quantum state of the multiverse

    SciTech Connect (OSTI)

    Robles-Perez, Salvador; Gonzalez-Diaz, Pedro F.

    2010-04-15

    A third quantization formalism is applied to a simplified multiverse scenario. A well-defined quantum state of the multiverse is obtained which agrees with standard boundary condition proposals. These states are found to be squeezed, and related to accelerating universes: they share similar properties to those obtained previously by Grishchuk and Siderov. We also comment on related works that have criticized the third quantization approach.

  12. General N=2 supersymmetric quantum mechanical model: Supervariable approach to its off-shell nilpotent symmetries

    SciTech Connect (OSTI)

    Krishna, S.; Shukla, A.; Malik, R.P.

    2014-12-15

    Using the supersymmetric (SUSY) invariant restrictions on the (anti-)chiral supervariables, we derive the off-shell nilpotent symmetries of the general one (0+1)-dimensional N=2 SUSY quantum mechanical (QM) model which is considered on a (1, 2)-dimensional supermanifold (parametrized by a bosonic variable t and a pair of Grassmannian variables ? and ?-bar with ?{sup 2}=(?-bar){sup 2}=0,?(?-bar)+(?-bar)?=0). We provide the geometrical meanings to the two SUSY transformations of our present theory which are valid for any arbitrary type of superpotential. We express the conserved charges and Lagrangian of the theory in terms of the supervariables (that are obtained after the application of SUSY invariant restrictions) and provide the geometrical interpretation for the nilpotency property and SUSY invariance of the Lagrangian for the general N=2 SUSY quantum theory. We also comment on the mathematical interpretation of the above symmetry transformations. - Highlights: A novel method has been proposed for the derivation of N=2 SUSY transformations. General N=2 SUSY quantum mechanical (QM) model with a general superpotential, is considered. The above SUSY QM model is generalized onto a (1, 2)-dimensional supermanifold. SUSY invariant restrictions are imposed on the (anti-)chiral supervariables. Geometrical meaning of the nilpotency property is provided.

  13. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

    SciTech Connect (OSTI)

    Mazack, Michael J. M.; Gao, Jiali

    2014-05-28

    The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

  14. Entanglement across a transition to quantum chaos

    SciTech Connect (OSTI)

    Mejia-Monasterio, Carlos [Center for Nonlinear and Complex Systems, Universita degli Studi dell'Insubria, via Vallegio 11, Como 22100 (Italy); Benenti, Guliano; Casati, Giulio [Center for Nonlinear and Complex Systems, Universita degli Studi dell'Insubria, via Vallegio 11, Como 22100 (Italy); Istituto Nazionale per la Fisica della Materia, Unita di Como, via Vallegio 11, Como 22100 (Italy); Istituto Nazionale di Fisica Nucleare, Sezione di Milano, Via Celoria 16, 20133 Milan (Italy); Carlo, Gabriel G. [Center for Nonlinear and Complex Systems, Universita degli Studi dell'Insubria, via Vallegio 11, Como 22100 (Italy); Istituto Nazionale per la Fisica della Materia, Unita di Como, via Vallegio 11, Como 22100 (Italy)

    2005-06-15

    We study the relation between entanglement and quantum chaos in one- and two-dimensional spin-1/2 lattice models, which exhibit mixing of the noninteracting eigenfunctions and transition from integrability to quantum chaos. Contrary to what occurs in a quantum phase transition, the onset of quantum chaos is not a property of the ground state but takes place for any typical many-spin quantum state. We study bipartite and pairwise entanglement measures--namely, the reduced von Neumann entropy and the concurrence--and discuss quantum entanglement sharing. Our results suggest that the behavior of the entanglement is related to the mixing of the eigenfunctions rather than to the transition to chaos.

  15. Optimum phase space probabilities from quantum tomography

    SciTech Connect (OSTI)

    Roy, Arunabha S.; Roy, S. M.

    2014-01-15

    We determine a positive normalised phase space probability distribution P with minimum mean square fractional deviation from the Wigner distribution W. The minimum deviation, an invariant under phase space rotations, is a quantitative measure of the quantumness of the state. The positive distribution closest to W will be useful in quantum mechanics and in time frequency analysis. The position-momentum correlations given by the distribution can be tested experimentally in quantum optics.

  16. Gate fidelity fluctuations and quantum process invariants

    SciTech Connect (OSTI)

    Magesan, Easwar; Emerson, Joseph [Institute for Quantum Computing and Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario N2L 3G1 (Canada); Blume-Kohout, Robin [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    2011-07-15

    We characterize the quantum gate fidelity in a state-independent manner by giving an explicit expression for its variance. The method we provide can be extended to calculate all higher order moments of the gate fidelity. Using these results, we obtain a simple expression for the variance of a single-qubit system and deduce the asymptotic behavior for large-dimensional quantum systems. Applications of these results to quantum chaos and randomized benchmarking are discussed.

  17. Quantum and Dirac Materials for Energy Applications

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum and Dirac Materials Conference Quantum and Dirac Materials for Energy (QDM) Applications The purpose of the workshop is to discuss current status and future prospects for the quantum materials and Dirac materials for energy and information technology applications using recent advances in synthesis, characterization and modeling. Contact Institute Director Dr. Alexander V. Balatsky Institute for Materials Science (505) 665-0077 Email Deputy Director Dr. Jennifer S. Martinez Institute for

  18. Jeans stability in collisional quantum dusty magnetoplasmas

    SciTech Connect (OSTI)

    Jamil, M.; Asif, M.; Mir, Zahid; Salimullah, M.

    2014-09-15

    Jeans instability is examined in detail in uniform dusty magnetoplasmas taking care of collisional and non-zero finite thermal effects in addition to the quantum characteristics arising through the Bohm potential and the Fermi degenerate pressure using the quantum hydrodynamic model of plasmas. It is found that the presence of the dust-lower-hybrid wave, collisional effects of plasma species, thermal effects of electrons, and the quantum mechanical effects of electrons have significance over the Jeans instability. Here, we have pointed out a new class of dissipative instability in quantum plasma regime.

  19. Hybrid Rotaxanes: Interlocked Structures for Quantum Computing...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Print Rotaxanes are mechanically interlocked molecular architectures consisting of a dumbbell-shaped molecule, the...

  20. Quantum Consulting Inc | Open Energy Information

    Open Energy Info (EERE)

    Inc Jump to: navigation, search Name: Quantum Consulting Inc Place: Torrance, California Zip: 90505 Sector: Efficiency Product: Torrance-based energy consultancy, providing...

  1. Quantum Consulting s founders | Open Energy Information

    Open Energy Info (EERE)

    s founders Jump to: navigation, search Name: Quantum Consulting's founders Place: Berkeley, California Product: Founders of the energy consulting firm that was originally based in...

  2. Quantum Energy Solutions | Open Energy Information

    Open Energy Info (EERE)

    Solutions Jump to: navigation, search Name: Quantum Energy Solutions Place: Rancho Cordova, California Zip: 95742 Product: California-based energy management company that was...

  3. QuantumSphere | Open Energy Information

    Open Energy Info (EERE)

    with NREL Yes Partnership Type Test & Evaluation Partner Partnering Center within NREL Science & Technology Partnership Year 2008 QuantumSphere is a company located in Santa Ana,...

  4. Communication: Quantum molecular dynamics simulation of liquid...

    Office of Scientific and Technical Information (OSTI)

    Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach Citation Details In-Document Search Title: Communication:...

  5. ANALOG QUANTUM NEURON FOR FUNCTIONS APPROXIMATION (Conference...

    Office of Scientific and Technical Information (OSTI)

    of Energy (US) Country of Publication: United States Language: English Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; IMPLEMENTATION; NERVE CELLS; WAVEGUIDES...

  6. Gacs quantum algorithmic entropy in infinite dimensional Hilbert spaces

    SciTech Connect (OSTI)

    Benatti, Fabio, E-mail: benatti@ts.infn.it [Department of Physics, University of Trieste, Strada Costiera 11, I-34151 Trieste (Italy); Oskouei, Samad Khabbazi, E-mail: kh.oskuei@ut.ac.ir; Deh Abad, Ahmad Shafiei, E-mail: shafiei@khayam.ut.ac.ir [Department of Mathematics, School of Mathematics, Statistics and Computer Science, College of Science, University of Tehran, Tehran (Iran, Islamic Republic of)

    2014-08-15

    We extend the notion of Gacs quantum algorithmic entropy, originally formulated for finitely many qubits, to infinite dimensional quantum spin chains and investigate the relation of this extension with two quantum dynamical entropies that have been proposed in recent years.

  7. DUSEL Theory White Paper

    SciTech Connect (OSTI)

    Raby, S.; Walker, T.; Babu, K.S.; Baer, H.; Balantekin, A.B.; Barger, V.; Berezhiani, Z.; de Gouvea, A.; Dermisek, R.; Dolgov, A.; Fileviez Perez, P.; Gabadadze, G.; Gal, A.; Gondolo, P.; Haxton, W.; Kamyshkov, Y.; Kayser, B.; Kearns, E.; Kopeliovich, B.; Lande, K.; Marfatia, D.; /Kansas U. /Maryland U. /Northeastern U. /UC, Berkeley /LBL, Berkeley /Minnesota U. /SLAC /UC, Santa Cruz /SUNY, Stony Brook /Oklahoma State U. /Iowa State U. /Carnegie Mellon U.

    2011-11-14

    The scientific case for a Deep Underground Science and Engineering Laboratory [DUSEL] located at the Homestake mine in Lead, South Dakota is exceptional. The site of this future laboratory already claims a discovery for the detection of solar neutrinos, leading to a Nobel Prize for Ray Davis. Moreover this work provided the first step to our present understanding of solar neutrino oscillations and a chink in the armor of the Standard Model of particle physics. We now know, from several experiments located in deep underground experimental laboratories around the world, that neutrinos have mass and even more importantly this mass appears to fit into the framework of theories which unify all the known forces of nature, i.e. the strong, weak, electromagnetic and gravitational. Similarly, DUSEL can forge forward in the discovery of new realms of nature, housing six fundamental experiments that will test the frontiers of our knowledge: (1) Searching for nucleon decay (the decay of protons and neutrons predicted by grand unified theories of nature); (2) Searching for neutrino oscillations and CP violation by detecting neutrinos produced at a neutrino source (possibly located at Brookhaven National Laboratory and/or Fermi National Laboratory); (3) Searching for astrophysical neutrinos originating from the sun, from cosmic rays hitting the upper atmosphere or from other astrophysical sources, such a supernovae; (4) Searching for dark matter particles (the type of matter which does not interact electromagnetically, yet provides 24% of the mass of the Universe); (5) Looking for the rare process known as neutrino-less double beta decay which is predicted by most theories of neutrino mass and allows two neutrons in a nucleus to spontaneously change into two protons and two electrons; and (6) Searching for the rare process of neutron- anti-neutron oscillations, which would establish violation of baryon number symmetry. A large megaton water Cherenkov detector for neutrinos and nucleon decay, located in DUSEL and roughly 20 times the size of current detectors, can perform the first three of these experiments. The last 3 can utilize the unique environment afforded by DUSEL to perform the most sensitive tests to date. Any one of these experiments can greatly increase our knowledge of nature. The Deep Underground Science and Engineering Laboratory (DUSEL), with a Large Megaton Size Detector, is desperately needed to address a set of fundamental issues in particle and astrophysics.

  8. CERN Winter School on Supergravity, Strings, and Gauge Theory 2010

    ScienceCinema (OSTI)

    None

    2011-10-06

    The CERN Winter School on Supergravity, Strings, and Gauge Theory is the analytic continuation of the yearly training school of the former EC-RTN string network "Constituents, Fundamental Forces and Symmetries of the Universe". The 2010 edition of the school is supported and organized by the CERN Theory Divison, and will take place from Monday January 25 to Friday January 29, at CERN. As its predecessors, this school is meant primarily for training of doctoral students and young postdoctoral researchers in recent developments in theoretical high-energy physics and string theory. The programme of the school will consist of five series of pedagogical lectures, complemented by tutorial discussion sessions in the afternoons. Previous schools in this series were organized in 2005 at SISSA in Trieste, and in 2006, 2007, 2008, and 2009 at CERN, Geneva. Other similar schools have been organized in the past by the former related RTN network "The Quantum Structure of Spacetime and the Geometric Nature of Fundamental Interactions". This edition of the school is not funded by the European Union. The school is funded by the CERN Theory Division, and the Arnold Sommerfeld Center at Ludwig-Maximilians University of Munich. Scientific committee: M. Gaberdiel, D. Luest, A. Sevrin, J. Simon, K. Stelle, S. Theisen, A. Uranga, A. Van Proeyen, E. Verlinde Local organizers: A. Uranga, J. Walcher

  9. Sheldon Glashow, the Electroweak Theory, and the Grand Unified Theory

    Office of Scientific and Technical Information (OSTI)

    Sheldon Glashow and the Electroweak Theory Resources with Additional Information Sheldon Glashow Courtesy AIP Emilio Segrè Visual Archives, Segrè Collection [Sheldon] 'Glashow shared the 1979 Nobel Prize for physics with Steven Weinberg and Abdus Salam for unifying the theories of weak and electromagnetic forces. The new "electroweak" theory underlies all of particle physics and provides a framework for understanding how the early universe evolved and how the chemical elements were

  10. Promising future of quantum dots explored in conference

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Promising future of quantum dots explored Promising future of quantum dots explored in conference Researchers are gathering to reflect on two decades of quantum dot research at a special topical conference, "20 Years of Quantum Dots at Los Alamos" April 13, 2015 Quantum dot LSC devices under ultraviolet illumination. Quantum dot LSC devices under ultraviolet illumination. Contact Los Alamos National Laboratory Nancy Ambrosiano Communications Office (505) 667-0471 Email "This

  11. Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: Beyond standard density functional theory

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Weck, Philippe F.; Kim, Eunja; Jove-Colon, Carlos F.

    2015-03-04

    In this study, the structural, mechanical and thermodynamic properties of 1 : 1 layered dioctahedral kaolinite clay, with ideal Al2Si2O5(OH)4 stoichiometry, were investigated using density functional theory corrected for dispersion interactions (DFT-D2). The bulk moduli of 56.2 and 56.0 GPa predicted at 298 K using the Vinet and Birch–Murnaghan equations of state, respectively, are in good agreement with the recent experimental value of 59.7 GPa reported for well-crystallized samples. The isobaric heat capacity computed for uniaxial deformation of kaolinite along the stacking direction reproduces calorimetric data within 0.7–3.0% from room temperature up to its thermal stability limit.

  12. Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: Beyond standard density functional theory

    SciTech Connect (OSTI)

    Weck, Philippe F.; Kim, Eunja; Jove-Colon, Carlos F.

    2015-03-04

    In this study, the structural, mechanical and thermodynamic properties of 1 : 1 layered dioctahedral kaolinite clay, with ideal Al2Si2O5(OH)4 stoichiometry, were investigated using density functional theory corrected for dispersion interactions (DFT-D2). The bulk moduli of 56.2 and 56.0 GPa predicted at 298 K using the Vinet and BirchMurnaghan equations of state, respectively, are in good agreement with the recent experimental value of 59.7 GPa reported for well-crystallized samples. The isobaric heat capacity computed for uniaxial deformation of kaolinite along the stacking direction reproduces calorimetric data within 0.73.0% from room temperature up to its thermal stability limit.

  13. A semiclassical study of quantum maps

    SciTech Connect (OSTI)

    Guo, Y.

    1992-01-01

    The study of the behavior of quantum systems whose classical limit exhibits chaos defines the problem of quantum chaos. One would naturally ask how quantum mechanics approaches the classical limit [h bar] = 0, and how the chaotic motion in classical systems manifests itself in the corresponding quantum counterparts. Semiclassical mechanics is the bridge between quantum mechanics and classical mechanics. For studying the quantum mechanics corresponding to generic classical motion it is desirable to use the simplest possible model. The model system the authors use is the kicked rotator. Detailed computations of both classical and quantum mechanics are feasible for this system. The relationship between invariant classical phase space structures and quantum eigenfunctions has been the focus of recent semiclassical studies. The authors study the eigenstates of the quantum standard map associated with both integrable and non-integrable regions in classical phase space. The coherent-state representation is used to make the correspondence between the quantum eigenstates and the classical phase space structure. The importance of periodic orbits in the quantum eigenstates of classically chaotic Hamiltonians has become a popular topic in study of semiclassical limits of the systems. Periodic orbits arise without any assumption in the trace formula developed by Gutzwiller. The authors calculate the semiclassical coherent-state propagator. Since computing all the complex stationary orbits is not practical, the authors make a further assumption which the authors call the periodic point dominance (PPD). The authors present arguments and evidence to show that the PPD approximation works well in hard chaos regions where the full semiclassical approximation is not practical to use. The method fails in some boundary regions where both stable and unstable points are present, but the full semiclassical approximation is not a much better method than the PPD in many situations.

  14. First-Ever Demonstration of Quantum Cryptography to Improve Security...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    First-Ever Demonstration of Quantum Cryptography to Improve Security of the Electric Grid First-Ever Demonstration of Quantum Cryptography to Improve Security of the Electric Grid...

  15. Observation of a Macroscopically Quantum-Entangled Insulator

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    matter, it could also have application to quantum computers because its information-processing properties would be insensitive to the presence of impurities, making quantum...

  16. Quantum chaos and order based on classically moving reference frames

    SciTech Connect (OSTI)

    Hai Wenhua [Department of Physics, Hunan Normal University, Changsha 410081 (China); Department of Physics, Jishou University, Jishou 416000, Hunan (China); Xie Qiongtao; Fang Jianshu [Department of Physics, Hunan Normal University, Changsha 410081 (China)

    2005-07-15

    We develop a mathematically consistent approach for treating the quantum systems based on moving classical reference frames. The classical and quantum exact solutions show excellently classical-quantum correspondence, in which the quantum chaotic coherent states correspond to the classically chaotic motions. Applying the approach to the periodically driven linear and nonlinear oscillators, the regular and chaotic quantum states and quantum levels, and the quantum chaotic regions are evidenced. The results indicate that chaos may cause the collapse of matter wave packets and suppress the quantum effect of energy.

  17. Generation of even harmonics in coupled quantum dots (Journal...

    Office of Scientific and Technical Information (OSTI)

    Generation of even harmonics in coupled quantum dots Citation Details In-Document Search Title: Generation of even harmonics in coupled quantum dots Using the spatial-temporal...

  18. Next-Generation "Giant" Quantum Dots: Performance-Engineered...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    "Giant" Quantum Dots: Performance-Engineered for Lighting Next-Generation "Giant" Quantum Dots: Performance-Engineered for Lighting Lead Performer: Los Alamos National Laboratory - ...

  19. Deformation Quantization: Quantum Mechanic Lives and Works in...

    Office of Scientific and Technical Information (OSTI)

    alternate, formulation of Quantum Mechanics, independent of the conventional Hilbert ... Language: English Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 73 NUCLEAR ...

  20. Shiny quantum dots brighten future of solar cells

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Shiny quantum dots brighten future of solar cells Shiny quantum dots brighten future of solar ... dots can be applied in solar energy by helping more efficiently harvest sunlight. ...

  1. Quantum Anomalous Hall Effect in 2D Organic Topological Insulators...

    Office of Scientific and Technical Information (OSTI)

    Quantum Anomalous Hall Effect in 2D Organic Topological Insulators Citation Details In-Document Search Title: Quantum Anomalous Hall Effect in 2D Organic Topological Insulators ...

  2. Dynamic trapping near a quantum critical point (Journal Article...

    Office of Scientific and Technical Information (OSTI)

    Dynamic trapping near a quantum critical point Citation Details In-Document Search Title: Dynamic trapping near a quantum critical point Authors: Kolodrubetz, Michael ; Katz, ...

  3. Universal Entanglement Entropy in 2D Conformal Quantum Critical...

    Office of Scientific and Technical Information (OSTI)

    Title: Universal Entanglement Entropy in 2D Conformal Quantum Critical Points We study the scaling behavior of the entanglement entropy of two dimensional conformal quantum ...

  4. Possible Bose-condensate Behavior in a Quantum Phase Originating...

    Office of Scientific and Technical Information (OSTI)

    Possible Bose-condensate Behavior in a Quantum Phase Originating in a Collective ... Citation Details In-Document Search Title: Possible Bose-condensate Behavior in a Quantum ...

  5. QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS...

    Office of Scientific and Technical Information (OSTI)

    of model atoms in fields Milonni, P.W. 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; ATOMS; OPTICAL MODELS; QUANTUM MECHANICS;...

  6. Topological one-way quantum computation on verified logical cluster...

    Office of Scientific and Technical Information (OSTI)

    Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICAL METHODS AND COMPUTING; CALCULATION METHODS; ERRORS; MATHEMATICAL LOGIC; NOISE; QUANTUM COMPUTERS; ...

  7. Observation of a Macroscopically Quantum-Entangled Insulator

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    A New Form of Macroscopic Quantum Weirdness One of the strangest consequences of quantum mechanics is the possibility of seemingly instantaneous communication between...

  8. Open-System Adiabatic Quantum Annealing Bob Lucas USC - Lockheed...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Open-System Adiabatic Quantum Annealing Bob Lucas USC - Lockheed Martin Quantum Computing Center April 29, 2015 Introduction | 2 Need More Capability? Application Specific Systems...

  9. Observation of a Macroscopically Quantum-Entangled Insulator

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Observation of a Macroscopically Quantum-Entangled Insulator Observation of a Macroscopically Quantum-Entangled Insulator Print Wednesday, 27 May 2009 00:00 It has recently been...

  10. Characterization of a swept external cavity quantum cascade laser...

    Office of Scientific and Technical Information (OSTI)

    of a swept external cavity quantum cascade laser for rapid broadband spectroscopy and sensing Title: Characterization of a swept external cavity quantum cascade...

  11. capture quantum correlations Qasimi, Asma Al-; James, Daniel...

    Office of Scientific and Technical Information (OSTI)

    University of Toronto, Toronto, Ontario M5S 1A7 (Canada) 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; CAPTURE; ENTROPY; MIXED STATES; PURE STATES; QUANTUM...

  12. Cost-Effective Fabrication Routes for the Production of Quantum...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Production of Quantum Well Type Structures and Recovery of Waste Heat from Heavy Duty Trucks Cost-Effective Fabrication Routes for the Production of Quantum Well Type Structures ...

  13. Quantum effects in the dynamics of deeply supercooled water ...

    Office of Scientific and Technical Information (OSTI)

    Quantum effects in the dynamics of deeply supercooled water Citation Details In-Document Search Title: Quantum effects in the dynamics of deeply supercooled water Authors: Agapov, ...

  14. Self-Referenced Continuous-Variable Quantum Key Distribution...

    Office of Scientific and Technical Information (OSTI)

    Self-Referenced Continuous-Variable Quantum Key Distribution Protocol Citation Details In-Document Search Title: Self-Referenced Continuous-Variable Quantum Key Distribution ...

  15. Quantum Oscillations in an Interfacial 2D Electron Gas. (Technical...

    Office of Scientific and Technical Information (OSTI)

    Quantum Oscillations in an Interfacial 2D Electron Gas. Citation Details In-Document Search Title: Quantum Oscillations in an Interfacial 2D Electron Gas. Abstract not provided....

  16. Quantum Anomalous Hall Effect in Hg_1-yMn_yTe Quantum Wells

    SciTech Connect (OSTI)

    Liu, Chao-Xing; Qi, Xiao-Liang; Dai, Xi; Fang, Zhong; Zhang, Shou-Cheng; /Stanford U., Phys. Dept.

    2010-03-19

    The quantum Hall effect is usually observed when the two-dimensional electron gas is subjected to an external magnetic field, so that their quantum states form Landau levels. In this work we predict that a new phenomenon, the quantum anomalous Hall effect, can be realized in Hg{sub 1-y}Mn{sub y}Te quantum wells, without the external magnetic field and the associated Landau levels. This effect arises purely from the spin polarization of the Mn atoms, and the quantized Hall conductance is predicted for a range of quantum well thickness and the concentration of the Mn atoms. This effect enables dissipationless charge current in spintronics devices.

  17. On-chip generation and guiding of quantum light from a site-controlled quantum dot

    SciTech Connect (OSTI)

    Jamil, Ayesha; Farrer, Ian; Griffiths, Jonathan P.; Jones, Geb A. C.; Ritchie, David A.; Skiba-Szymanska, Joanna; Kalliakos, Sokratis; Ward, Martin B.; Ellis, David J. P.; Shields, Andrew J.; Schwagmann, Andre; Brody, Yarden; Cambridge Research Laboratory, Toshiba Research Europe Limited, 208 Science Park, Milton Road, Cambridge, CB4 0GZ

    2014-03-10

    We demonstrate the emission and routing of single photons along a semiconductor chip originating from carrier recombination in an actively positioned InAs quantum dot. Devicescale arrays of quantum dots are formed by a twostep regrowth process. We precisely locate the propagating region of a unidirectional photonic crystal waveguide with respect to the quantum dot nucleation site. Under pulsed optical excitation, the multiphoton emission probability from the waveguide's exit is 12%??5% before any background correction. Our results are a major step towards the deterministic integration of a quantum emitter with the waveguiding components of photonic quantum circuits.

  18. Rate Theory Modeling and Simulations of Silicide Fuel at LWR Conditions

    SciTech Connect (OSTI)

    Miao, Yinbin; Ye, Bei; Mei, Zhigang; Hofman, Gerard; Yacout, Abdellatif

    2015-12-10

    Uranium silicide (U3Si2) fuel has higher thermal conductivity and higher uranium density, making it a promising candidate for the accident-tolerant fuel (ATF) used in light water reactors (LWRs). However, previous studies on the fuel performance of U3Si2, including both experimental and computational approaches, have been focusing on the irradiation conditions in research reactors, which usually involve low operation temperatures and high fuel burnups. Thus, it is important to examine the fuel performance of U3Si2 at typical LWR conditions so as to evaluate the feasibility of replacing conventional uranium dioxide fuel with this silicide fuel material. As in-reactor irradiation experiments involve significant time and financial cost, it is appropriate to utilize modeling tools to estimate the behavior of U3Si2 in LWRs based on all those available research reactor experimental references and state-of-the-art density functional theory (DFT) calculation capabilities at the early development stage. Hence, in this report, a comprehensive investigation of the fission gas swelling behavior of U3Si2 at LWR conditions is introduced. The modeling efforts mentioned in this report was based on the rate theory (RT) model of fission gas bubble evolution that has been successfully applied for a variety of fuel materials at devious reactor conditions. Both existing experimental data and DFT-calculated results were used for the optimization of the parameters adopted by the RT model. Meanwhile, the fuel-cladding interaction was captured by the coupling of the RT model with simplified mechanical correlations. Therefore, the swelling behavior of U3Si2 fuel and its consequent interaction with cladding in LWRs was predicted by the rate theory modeling, providing valuable information for the development of U3Si2 fuel as an accident-tolerant alternative for uranium dioxide.

  19. Twisted noncommutative field theory with the Wick-Voros and Moyal products

    SciTech Connect (OSTI)

    Galluccio, Salvatore; Lizzi, Fedele; Vitale, Patrizia

    2008-10-15

    We present a comparison of the noncommutative field theories built using two different star products: Moyal and Wick-Voros (or normally ordered). For the latter we discuss both the classical and the quantum field theory in the quartic potential case and calculate the Green's functions up to one loop, for the two- and four-point cases. We compare the two theories in the context of the noncommutative geometry determined by a Drinfeld twist, and the comparison is made at the level of Green's functions and S matrix. We find that while the Green's functions are different for the two theories, the S matrix is the same in both cases and is different from the commutative case.

  20. Theory of Electron Nematic Order in LaOFeAs (Journal Article) | SciTech

    Office of Scientific and Technical Information (OSTI)

    Connect Theory of Electron Nematic Order in LaOFeAs Citation Details In-Document Search Title: Theory of Electron Nematic Order in LaOFeAs We study a spin S quantum Heisenberg model on the Fe lattice of the rare-earth oxypnictide superconductors. Using both large S and large N methods, we show that this model exhibits a sequence of two phase transitions: from a high temperature symmetric phase to a narrow region of intermediate 'nematic' phase, and then to a low temperature spin ordered

  1. ALS Evidence Confirms Combustion Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and...

  2. Understanding oxygen adsorption on 9.375 at. % Ga-stabilized ?-Pu (111) surface: A DFT study

    SciTech Connect (OSTI)

    Hernandez, Sarah C.; Wilkerson, Marianne P.; Huda, Muhammad N.

    2015-08-30

    Plutonium (Pu) metal reacts rapidly in the presence of oxygen (O), resulting in an oxide layer that will eventually have an olive green rust appearance over time. Recent experimental work suggested that the incorporation of gallium (Ga) as an alloying impurity to stabilize the highly symmetric high temperature ?-phase lattice may also provide resistance against corrosion/oxidation of plutonium. In this paper, we modeled a 9.375 at. % Ga stabilized ?-Pu (111) surface and investigated adsorption of atomic O using all-electron density functional theory. Key findings revealed that the O bonded strongly to a Pu-rich threefold hollow fcc site with a chemisorption energy of 5.06 eV. Migration of the O atom to a Pu-rich environment was also highly sensitive to the surface chemistry of the PuGa surface; when the initial on-surface O adsorption site included a bond to a nearest neighboring Ga atom, the O atom relaxed to a Ga deficient environment, thus affirming the O preference for Pu. Only one calculated final on-surface O adsorption site included a Ga-O bond, but this chemisorption energy was energetically unfavorable. Chemisorption energies for interstitial adsorption sites that included a Pu or Pu-Ga environment suggested that over-coordination of the O atom was energetically unfavorable as well. Electronic structure properties of the on-surface sites, illustrated by the partial density of states, implied that the Ga 4p states indirectly but strongly influenced the Pu 6d states strongly to hybridize with the O 2p states, while also weakly influenced the Pu 5f states to hybridize with the O 2p states, even though Ga was not participating in bonding with O.

  3. Understanding oxygen adsorption on 9.375 at. % Ga-stabilized δ-Pu (111) surface: A DFT study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hernandez, Sarah C.; Wilkerson, Marianne P.; Huda, Muhammad N.

    2015-08-30

    Plutonium (Pu) metal reacts rapidly in the presence of oxygen (O), resulting in an oxide layer that will eventually have an olive green rust appearance over time. Recent experimental work suggested that the incorporation of gallium (Ga) as an alloying impurity to stabilize the highly symmetric high temperature δ-phase lattice may also provide resistance against corrosion/oxidation of plutonium. In this paper, we modeled a 9.375 at. % Ga stabilized δ-Pu (111) surface and investigated adsorption of atomic O using all-electron density functional theory. Key findings revealed that the O bonded strongly to a Pu-rich threefold hollow fcc site with amore » chemisorption energy of –5.06 eV. Migration of the O atom to a Pu-rich environment was also highly sensitive to the surface chemistry of the Pu–Ga surface; when the initial on-surface O adsorption site included a bond to a nearest neighboring Ga atom, the O atom relaxed to a Ga deficient environment, thus affirming the O preference for Pu. Only one calculated final on-surface O adsorption site included a Ga-O bond, but this chemisorption energy was energetically unfavorable. Chemisorption energies for interstitial adsorption sites that included a Pu or Pu-Ga environment suggested that over-coordination of the O atom was energetically unfavorable as well. Electronic structure properties of the on-surface sites, illustrated by the partial density of states, implied that the Ga 4p states indirectly but strongly influenced the Pu 6d states strongly to hybridize with the O 2p states, while also weakly influenced the Pu 5f states to hybridize with the O 2p states, even though Ga was not participating in bonding with O.« less

  4. Multimode laser model with coupled cavities and quantum noise

    SciTech Connect (OSTI)

    Hodges, S.E.; Munroe, M.; Cooper, J.; Raymer, M.G.

    1997-01-01

    A stochastic, semiclassical model is developed for a multimode, homogeneously broadened laser with rapid dipole dephasing, appropriate for semiconductor, Ti:sapphire, or dye lasers. The theory self-consistently incorporates population dynamics including temporal beating effects and relaxation oscillations, spatial hole burning, coherent-wave mixing, and quantum noise. The model is valid for single- and compound-cavity lasers in which the mode frequencies are well defined. We pay particular attention to finding a useful mode basis in the case that the gain medium does not completely fill the cavity. This situation can lead to coupled-cavity effects. For typical systems the model is valid for pump rates up to several times threshold and is tractable for numerical simulations. The theoretical development described in this paper is applied to an experimental system in a companion paper [J. Opt. Soc. Am. B {bold 14}, 180 (1997)]. {copyright} 1997 Optical Society of America.

  5. Dynamics of a Two-Dimensional System of Quantum Dipoles

    SciTech Connect (OSTI)

    Mazzanti, F.; Astrakharchik, G. E.; Boronat, J.; Zillich, R. E.

    2009-03-20

    A detailed microscopic analysis of the dynamic structure function S(k,{omega}) of a two-dimensional Bose system of dipoles polarized along the direction perpendicular to the plane is presented and discussed. Starting from ground-state quantities obtained using a quantum diffusion Monte Carlo algorithm, the density-density response is evaluated in the context of the correlated basis functions (CBF) theory. CBF predicts a sharp peak and a multiexcitation component at higher energies produced by the decay of excitations. We discuss the structure of the phonon-roton peak and show that the Feynman and Bogoliubov predictions depart from the CBF result already at low densities. We finally discuss the emergence of a roton in the spectrum, but find the roton energy not low enough to make the system unstable under density fluctuations up to the highest density considered that is close to the freezing point.

  6. Thick-shell nanocrystal quantum dots

    DOE Patents [OSTI]

    Hollingsworth, Jennifer A. (Los Alamos, NM); Chen, Yongfen (Eugene, OR); Klimov, Victor I. (Los Alamos, NM); Htoon, Han (Los Alamos, NM); Vela, Javier (Los Alamos, NM)

    2011-05-03

    Colloidal nanocrystal quantum dots comprising an inner core having an average diameter of at least 1.5 nm and an outer shell, where said outer shell comprises multiple monolayers, wherein at least 30% of the quantum dots have an on-time fraction of 0.80 or greater under continuous excitation conditions for a period of time of at least 10 minutes.

  7. Semiclassical and quantum field theoretic bounds for traversable Lorentzian stringy wormholes

    SciTech Connect (OSTI)

    Nandi, Kamal Kanti; Zhang Yuanzhong; Kumar, K.B. Vijaya

    2004-09-15

    A lower bound on the size of a Lorentzian wormhole can be obtained by semiclassically introducing the Planck cutoff on the magnitude of tidal forces (Horowitz-Ross constraint). Also, an upper bound is provided by the quantum field theoretic constraint in the form of the Ford-Roman Quantum Inequality for massless minimally coupled scalar fields. To date, however, exact static solutions belonging to this scalar field theory have not been worked out to verify these bounds. To fill this gap, we examine the wormhole features of two examples from the Einstein frame description of the vacuum low energy string theory in four dimensions which is the same as the minimally coupled scalar field theory. Analyses in this paper support the conclusion of Ford and Roman that wormholes in this theory can have sizes that are indeed only a few order of magnitudes larger than the Planck scale. It is shown that the two types of bounds are also compatible. In the process, we point out a 'wormhole' analog of naked black holes.

  8. Particle Theory & Cosmology

    SciTech Connect (OSTI)

    Shafi, Qaisar; Barr, Steven; Gaisser, Thomas; Stanev, Todor

    2015-03-31

    1. Executive Summary (April 1, 2012 - March 31, 2015) Title: Particle Theory, Particle Astrophysics and Cosmology Qaisar Shafi University of Delaware (Principal Investigator) Stephen M. Barr, University of Delaware (Co-Principal Investigator) Thomas K. Gaisser, University of Delaware (Co-Principal Investigator) Todor Stanev, University of Delaware (Co-Principal Investigator) The proposed research was carried out at the Bartol Research included Professors Qaisar Shafi Stephen Barr, Thomas K. Gaisser, and Todor Stanev, two postdoctoral fellows (Ilia Gogoladze and Liucheng Wang), and several graduate students. Five students of Qaisar Shafi completed their PhD during the period August 2011 - August 2014. Measures of the group’s high caliber performance during the 2012-2015 funding cycle included pub- lications in excellent refereed journals, contributions to working groups as well as white papers, and conference activities, which together provide an exceptional record of both individual performance as well as overall strength. Another important indicator of success is the outstanding quality of the past and current cohort of graduate students. The PhD students under our supervision regularly win the top departmental and university awards, and their publications records show excellence both in terms of quality and quantity. The topics covered under this grant cover the frontline research areas in today’s High Energy Theory & Phenomenology. For Professors Shafi and Barr they include LHC related topics including supersymmetry, collider physics, fl vor physics, dark matter physics, Higgs boson and seesaw physics, grand unifi and neutrino physics. The LHC two years ago discovered the Standard Model Higgs boson, thereby at least partially unlocking the secrets behind electroweak symmetry breaking. We remain optimistic that new and exciting physics will be found at LHC 14, which explain our focus on physics beyond the Standard Model. Professors Shafi continued his investigations in cosmology, specifically on supergravity and GUT infl models, primordial gravity waves, dark matter models. The origin of baryon and dark matter in the universe has been explored by Professors Barr and Shafi The research program of Professors Gaisser and Stanev address current research topics in Particle Astrophysics, in particular atmospheric and cosmogenic neutrinos and ultra-high energy cosmic rays. Work also included use of LHC data to improve tools for interpreting cascades generated in the atmosphere by high-energy particles from the cosmos. Cosmogenic neutrinos produced by interactions of ultra-high energy cosmic rays as they propagate through the cosmic microwave background radiation provides insight into the origin of the highest energy particles in nature. Overall, the research covered topics in the energy, cosmic and intensity frontiers.

  9. Potassium-induced effect on structure and chemical activity of CuxO/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Liu, Ping; An, Wei; Stacchiola, Dario; Xu, Fang

    2015-10-16

    Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of CuxO/Cu(111) (x≤2). The DFT calculations observe a pseudomorphic growth of K on CuxO/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on the CuxO rings.more » The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of CuxO/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on CuxO/Cu(111), but being able to accelerate the activation of CO2. Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.« less

  10. Materials Frontiers to Empower Quantum Computing

    SciTech Connect (OSTI)

    Taylor, Antoinette Jane; Sarrao, John Louis; Richardson, Christopher

    2015-06-11

    This is an exciting time at the nexus of quantum computing and materials research. The materials frontiers described in this report represent a significant advance in electronic materials and our understanding of the interactions between the local material and a manufactured quantum state. Simultaneously, directed efforts to solve materials issues related to quantum computing provide an opportunity to control and probe the fundamental arrangement of matter that will impact all electronic materials. An opportunity exists to extend our understanding of materials functionality from electronic-grade to quantum-grade by achieving a predictive understanding of noise and decoherence in qubits and their origins in materials defects and environmental coupling. Realizing this vision systematically and predictively will be transformative for quantum computing and will represent a qualitative step forward in materials prediction and control.

  11. Theory, modeling and instrumentation for materials by design: Proceedings of workshop

    SciTech Connect (OSTI)

    Allen, R.E.; Cocke, D.L.; Eberhardt, J.J.; Wilson, A.

    1984-01-01

    The following topics are contained in this volume: how can materials theory benefit from supercomputers and vice-versa; the materials of xerography; relationship between ab initio and semiempirical theories of electronic structure and renormalization group and the statistical mechanics of polymer systems; ab initio calculations of materials properties; metals in intimate contact; lateral interaction in adsorption: revelations from phase transitions; quantum model of thermal desorption and laser stimulated desorption; extended fine structure in appearance potential spectroscopy as a probe of solid surfaces; structural aspects of band offsets at heterojunction interfaces; multiconfigurational Green's function approach to quantum chemistry; wavefunctions and charge densities for defects in solids: a success for semiempirical theory; empirical methods for predicting the phase diagrams of intermetallic alloys; theoretical considerations regarding impurities in silicon and the chemisorption of simple molecules on Ni; improved Kohn-Sham exchange potential; structural stability calculations for films and crystals; semiempirical molecular orbital modeling of catalytic reactions including promoter effects; theoretical studies of chemical reactions: hydrolysis of formaldehyde; electronic structure calculations for low coverage adlayers; present status of the many-body problem; atomic scattering as a probe of physical adsorption; and, discussion of theoretical techniques in quantum chemistry and solid state physics.

  12. Octopus

    Energy Science and Technology Software Center (OSTI)

    2015-05-26

    Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

  13. 2011 Quantum Control of Light & Matter Gordon Research Conference (July 31-August 5, 2011, Mount Holyoke College, South Hadley, MA)

    SciTech Connect (OSTI)

    Thomas Weinacht

    2011-08-05

    Quantum control of light and matter is the quest to steer a physical process to a desirable outcome, employing constructive and destructive interference. Three basic questions address feasibility of quantum control: (1) The problem of controllability, does a control field exist for a preset initial and target state; (2) Synthesis, constructively finding the field that leads to the target; and (3) Optimal Control Theory - optimizing the field that carries out this task. These continue to be the fundamental theoretical questions to be addressed in the conference. How to realize control fields in the laboratory is an ongoing challenge. This task is very diverse viewing the emergence of control scenarios ranging from attoseconds to microseconds. How do the experimental observations reflect on the theoretical framework? The typical arena of quantum control is an open environment where much of the control is indirect. How are control scenarios realized in dissipative open systems? Can new control opportunities emerge? Can one null decoherence effects? An ideal setting for control is ultracold matter. The initial and final state can be defined more precisely. Coherent control unifies many fields of physical science. A lesson learned in one field can reflect on another. Currently quantum information processing has emerged as a primary target of control where the key issue is controlling quantum gate operation. Modern nonlinear spectroscopy has emerged as another primary field. The challenge is to unravel the dynamics of molecular systems undergoing strong interactions with the environment. Quantum optics where non-classical fields are to be generated and employed. Finally, coherent control is the basis for quantum engineering. These issues will be under the limelight of the Gordon conference on Quantum Control of Light and Matter.

  14. Neoclassical Theory and Its Applications

    SciTech Connect (OSTI)

    Shaing, Ker-Chung

    2015-11-20

    The grant entitled Neoclassical Theory and Its Applications started on January 15 2001 and ended on April 14 2015. The main goal of the project is to develop neoclassical theory to understand tokamak physics, and employ it to model current experimental observations and future thermonuclear fusion reactors. The PI had published more than 50 papers in refereed journals during the funding period.

  15. Geometric scalar theory of gravity

    SciTech Connect (OSTI)

    Novello, M.; Bittencourt, E.; Goulart, E.; Salim, J.M.; Toniato, J.D.; Moschella, U. E-mail: eduhsb@cbpf.br E-mail: egoulart@cbpf.br E-mail: toniato@cbpf.br

    2013-06-01

    We present a geometric scalar theory of gravity. Our proposal will be described using the ''background field method'' introduced by Gupta, Feynman, Deser and others as a field theory formulation of general relativity. We analyze previous criticisms against scalar gravity and show how the present proposal avoids these difficulties. This concerns not only the theoretical complaints but also those related to observations. In particular, we show that the widespread belief of the conjecture that the source of scalar gravity must be the trace of the energy-momentum tensor which is one of the main difficulties to couple gravity with electromagnetic phenomenon in previous models does not apply to our geometric scalar theory. From the very beginning this is not a special relativistic scalar gravity. The adjective ''geometric'' pinpoints its similarity with general relativity: this is a metric theory of gravity. Some consequences of this new scalar theory are explored.

  16. Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gordon, Elijah E.; Xiang, Hongjun; Koehler, Jurgen; Whangbo, Myung -Hwan

    2016-03-01

    The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S = 1/2 ions on the basis of DFT calculations including spin-orbit coupling (SOC), and probed their origin by performing perturbation theory analyses with SOC as perturbation within the LS coupling scheme. The observed spin orientations of Sr3NiIrO6 and Sr2IrO4 are correctly predicted by DFT calculations, and are accounted for by the perturbation theory analysis. As for the spin orientation of Na2IrO3,more » both experimental studies and DFT calculations have not been unequivocal. Our analysis reveals that the Ir4+ spin orientation of Na2IrO3 should have nonzero components along the c- and a-axes directions. The spin orientations determined by DFT calculations are sensitive to the accuracy of the crystal structures employed, which is explained by perturbation theory analyses when interactions between adjacent Ir4+ ions are taken into consideration. There are indications implying that the 5d electrons of Na2IrO3 are less strongly localized compared with those of Sr3NiIrO6 and Sr2IrO4. This implication was confirmed by showing that the Madelung potentials of the Ir4+ ions are less negative in Na2IrO3 than in Sr3NiIrO6, Sr2IrO4. Most transition-metal S = 1/2 ions do have magnetic anisotropies because the SOC induces interactions among their crystal-field split d-states, and the associated mixing of the states modifies only the orbital parts of the states. This finding cannot be mimicked by a spin Hamiltonian because this model Hamiltonian lacks the orbital degree of freedom, thereby leading to the spin-half syndrome. As a result, the spin-orbital entanglement for the 5d spin-half ions Ir4+ is not as strong as has been assumed lately.« less

  17. Quantum ion-acoustic wave oscillations in metallic nanowires

    SciTech Connect (OSTI)

    Moradi, Afshin

    2015-05-15

    The low-frequency electrostatic waves in metallic nanowires are studied using the quantum hydrodynamic model, in which the electron and ion components of the system are regarded as a two-species quantum plasma system. The Poisson equation as well as appropriate quantum boundary conditions give the analytical expressions of dispersion relations of the surface and bulk quantum ion-acoustic wave oscillations.

  18. Quantum measurements of atoms using cavity QED

    SciTech Connect (OSTI)

    Dada, Adetunmise C.; Andersson, Erika [SUPA, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS (United Kingdom); Jones, Martin L.; Kendon, Vivien M. [School of Physics and Astronomy, University of Leeds, Woodhouse Lane, Leeds LS2 9JT (United Kingdom); Everitt, Mark S. [School of Physics and Astronomy, University of Leeds, Woodhouse Lane, Leeds LS2 9JT (United Kingdom); National Institute of Informatics, 2-1-2 Hitotsubashi, Chiyoda ku, Tokyo 101-8430 (Japan)

    2011-04-15

    Generalized quantum measurements are an important extension of projective or von Neumann measurements in that they can be used to describe any measurement that can be implemented on a quantum system. We describe how to realize two nonstandard quantum measurements using cavity QED. The first measurement optimally and unambiguously distinguishes between two nonorthogonal quantum states. The second example is a measurement that demonstrates superadditive quantum coding gain. The experimental tools used are single-atom unitary operations effected by Ramsey pulses and two-atom Tavis-Cummings interactions. We show how the superadditive quantum coding gain is affected by errors in the field-ionization detection of atoms and that even with rather high levels of experimental imperfections, a reasonable amount of superadditivity can still be seen. To date, these types of measurements have been realized only on photons. It would be of great interest to have realizations using other physical systems. This is for fundamental reasons but also since quantum coding gain in general increases with code word length, and a realization using atoms could be more easily scaled than existing realizations using photons.

  19. Laser Gain and Threshold Properties in Compressive-Strained and Lattice-Matched GaInNAs/GaAs Quantum Wells

    SciTech Connect (OSTI)

    Chow, W.W.; Jones, E.D.; Modine, N.A.; Allerman, A.A.; Kurtz, S.R.

    1999-08-04

    The optical gain spectra for compressive-strained and lattice-matched GaInNAs/GaAs quantum wells are computed using a microscopic laser theory. From these spectra, the peak gain and carrier radiative decay rate as functions of carrier density are determined. These dependences allow the study of lasing threshold current density for different GAInNAs/GaAs laser structures.

  20. Modeling of the quantum dot filling and the dark current of quantum dot infrared photodetectors

    SciTech Connect (OSTI)

    Ameen, Tarek A.; El-Batawy, Yasser M.; Abouelsaood, A. A.

    2014-02-14

    A generalized drift-diffusion model for the calculation of both the quantum dot filling profile and the dark current of quantum dot infrared photodetectors is proposed. The confined electrons inside the quantum dots produce a space-charge potential barrier between the two contacts, which controls the quantum dot filling and limits the dark current in the device. The results of the model reasonably agree with a published experimental work. It is found that increasing either the doping level or the temperature results in an exponential increase of the dark current. The quantum dot filling turns out to be nonuniform, with a dot near the contacts containing more electrons than one in the middle of the device where the dot occupation approximately equals the number of doping atoms per dot, which means that quantum dots away from contacts will be nearly unoccupied if the active region is undoped.

  1. Thermodynamic universality of quantum Carnot engines

    SciTech Connect (OSTI)

    Gardas, Bart?omiej; Deffner, Sebastian

    2015-10-12

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamic independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. As a result, our theoretical findings are illustrated for two experimentally relevant examples.

  2. Thermodynamic universality of quantum Carnot engines

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gardas, Bartłomiej; Deffner, Sebastian

    2015-10-12

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamic —independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. As a result, our theoretical findings are illustrated for two experimentallymore » relevant examples.« less

  3. Superfluid {sup 4}He Quantum Interference Grating

    SciTech Connect (OSTI)

    Sato, Yuki; Joshi, Aditya; Packard, Richard

    2008-08-22

    We report the first observation of quantum interference from a grating structure consisting of four weak link junctions in superfluid {sup 4}He. We find that an interference grating can be implemented successfully in a superfluid matter wave interferometer to enhance its sensitivity while trading away some of its dynamic range. We also show that this type of device can be used to measure absolute quantum mechanical phase differences. The results demonstrate the robust nature of superfluid phase coherence arising from quantum mechanics on a macroscopic scale.

  4. Towards bulk based preconditioning for quantum dotcomputations

    SciTech Connect (OSTI)

    Dongarra, Jack; Langou, Julien; Tomov, Stanimire; Channing,Andrew; Marques, Osni; Vomel, Christof; Wang, Lin-Wang

    2006-05-25

    This article describes how to accelerate the convergence of Preconditioned Conjugate Gradient (PCG) type eigensolvers for the computation of several states around the band gap of colloidal quantum dots. Our new approach uses the Hamiltonian from the bulk materials constituent for the quantum dot to design an efficient preconditioner for the folded spectrum PCG method. The technique described shows promising results when applied to CdSe quantum dot model problems. We show a decrease in the number of iteration steps by at least a factor of 4 compared to the previously used diagonal preconditioner.

  5. Resonator-quantum well infrared photodetectors

    SciTech Connect (OSTI)

    Choi, K. K. Sun, J.; Olver, K.; Jhabvala, M. D.; Jhabvala, C. A.; Waczynski, A.

    2013-11-11

    We applied a recent electromagnetic model to design the resonator-quantum well infrared photodetector (R-QWIP). In this design, we used an array of rings as diffractive elements to diffract normal incident light into parallel propagation and used the pixel volume as a resonator to intensify the diffracted light. With a proper pixel size, the detector resonates at certain optical wavelengths and thus yields a high quantum efficiency (QE). To test this detector concept, we fabricated a number of R-QWIPs with different quantum well materials and detector geometries. The experimental result agrees satisfactorily with the prediction, and the highest QE achieved is 71%.

  6. Electronic structure of the heavy-fermion caged compound Ce?Pd??X? (X = Si, Ge) studied by density functional theory and photoelectron spectroscopy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yamaoka, Hitoshi; Jarrige, Ignace; Schwier, Eike F.; Arita, Masashi; Shimada, Kenya; Tsujii, Naohito; Jiang, Jian; Hayashi, Hirokazu; Iwasawa, Hideaki; Namatame, Hirofumi; et al

    2015-03-30

    The electronic structure of Ce?Pd??X? (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f? (Ce??) component with a small fraction of fmore(Ce?) component. The spectral weight of f component near the Fermi level Ce?Pd??Si? is stronger than that for Ce?Pd??Ge? at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce?Pd??Si? compared to Ce?Pd??Ge?.less

  7. Electronic structure of the heavy-fermion caged compound Ce3Pd20X6(X=Si,Ge) studied by density functional theory and photoelectron spectroscopy

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yamaoka, Hitoshi; Schwier, Eike F.; Arita, Masashi; Shimada, Kenya; Tsujii, Naohito; Jarrige, Ignace; Jiang, Jian; Hayashi, Hirokazu; Iwasawa, Hideaki; Namatame, Hirofumi; et al

    2015-03-30

    The electronic structure of Ce₃Pd₂₀X₆ (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f⁰ (Ce⁴⁺) component with a small fraction of f¹more »(Ce³⁺) component. The spectral weight of f¹ component near the Fermi level Ce₃Pd₂₀Si₆ is stronger than that for Ce₃Pd₂₀Ge₆ at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce₃Pd₂₀Si₆ compared to Ce₃Pd₂₀Ge₆.« less

  8. Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments

    SciTech Connect (OSTI)

    Salciccioli, Michael [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Yu, Weiting [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Barteau, Mark A. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Chen, Jingguang G. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST); Vlachos, Dionisios G. [Univ. of Delaware, Newark, DE (United States). Catalysis Center for Energy Innovation (CCEI) and Center for Catalytic Science and Technology (CCST)

    2011-05-25

    Understanding and controlling bond-breaking sequences of oxygenates on transition metal catalysts can greatly impact the utilization of biomass feedstocks for fuels and chemicals. The decomposition of ethylene glycol, as the simplest representative of biomass-derived polyols, was studied via density functional theory (DFT) calculations to identify the differences in reaction pathways between Pt and the more active Ni/Pt bimetallic catalyst. Comparison of the computed transition states indicated three potentially feasible paths from ethylene glycol to C1 oxygenated adsorbates on Pt. While not important on Pt, the pathway to 1,2-dioxyethylene (OCH?CH?O) is favored energetically on the Ni/Pt catalyst. Temperature-programmed desorption (TPD) experiments were conducted with deuterated ethylene glycols for comparison with DFT results. These experiments confirmed that decomposition of ethylene glycol on Pt proceeds via initial OH bond cleavage, followed by CH and the second OH bond cleavages, whereas on the Ni/Pt surface, both OH bonds are cleaved initially. The results are consistent with vibrational spectra and indicate that tuning of the catalyst surface can selectively control bond breaking. Finally, the significant mechanistic differences in decomposition of polyols compared to that of monoalcohols and hydrocarbons serve to identify general trends in bond scission sequences.

  9. Continuous-time quantum walks on star graphs

    SciTech Connect (OSTI)

    Salimi, S.

    2009-06-15

    In this paper, we investigate continuous-time quantum walk on star graphs. It is shown that quantum central limit theorem for a continuous-time quantum walk on star graphs for N-fold star power graph, which are invariant under the quantum component of adjacency matrix, converges to continuous-time quantum walk on K{sub 2} graphs (complete graph with two vertices) and the probability of observing walk tends to the uniform distribution.

  10. Universal Entanglement Entropy in 2D Conformal Quantum Critical Points

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Universal Entanglement Entropy in 2D Conformal Quantum Critical Points Citation Details In-Document Search Title: Universal Entanglement Entropy in 2D Conformal Quantum Critical Points We study the scaling behavior of the entanglement entropy of two dimensional conformal quantum critical systems, i.e. systems with scale invariant wave functions. They include two-dimensional generalized quantum dimer models on bipartite lattices and quantum loop models, as

  11. Integrability and nonintegrability of quantum systems. II. Dynamics in quantum phase space

    SciTech Connect (OSTI)

    Zhang, Weimin (Department of Physics, FM-15, University of Washington, Seattle, WA (USA) Department of Physics and Atmospheric Science, Drexel University, Philadelphia, PA (USA)); Feng, D.H.; Yuan, Jianmin (Department of Physics and Atmospheric Science, Drexel University, Philadelphia, PA (USA))

    1990-12-15

    Based on the concepts of integrability and nonintegrability of a quantum system presented in a previous paper (Zhang, Feng, Yuan, and Wang, Phys. Rev. A 40, 438 (1989)), a realization of the dynamics in the quantum phase space is now presented. For a quantum system with dynamical group {ital G-script} and in one of its unitary irreducible-representation carrier spaces {ital h-german}{sub {Lambda}}, the quantum phase space is a 2{ital M}{sub {Lambda}}-dimensional topological space, where {ital M}{sub {Lambda}} is the quantum-dynamical degrees of freedom. This quantum phase space is isomorphic to a coset space {ital G-script}/{ital H-script} via the unitary exponential mapping of the elementary excitation operator subspace of {ital g-script} (algebra of {ital G-script}), where {ital H-script} ({contained in}{ital G-script}) is the maximal stability subgroup of a fixed state in {ital h-german}{sub {Lambda}}. The phase-space representation of the system is realized on {ital G-script}/{ital H-script}, and its classical analogy can be obtained naturally. It is also shown that there is consistency between quantum and classical integrability. Finally, a general algorithm for seeking the manifestation of quantum chaos'' via the classical analogy is provided. Illustrations of this formulation in several important quantum systems are presented.

  12. Optical spectroscopy of quantum confined states in GaAs/AlGaAs quantum well tubes

    SciTech Connect (OSTI)

    Shi, Teng; Fickenscher, Melodie; Smith, Leigh; Jackson, Howard; Yarrison-Rice, Jan; Gao, Qiang; Tan, Hoe; Jagadish, Chennupati; Etheridge, Joanne; Wong, Bryan M.

    2013-12-04

    We have investigated the quantum confinement of electronic states in GaAs/Al{sub x}Ga{sub 1?x}As nanowire heterostructures which contain radial GaAs quantum wells of either 4nm or 8nm. Photoluminescence and photoluminescence excitation spectroscopy are performed on single nanowires. We observed emission and excitation of electron and hole confined states. Numerical calculations of the quantum confined states using the detailed structural information on the quantum well tubes show excellent agreement with these optical results.

  13. Effective field theory and integrability in two-dimensional Mott transition

    SciTech Connect (OSTI)

    Bottesi, Federico L.; Zemba, Guillermo R.

    2011-08-15

    Highlights: > Mott transition in 2d lattice fermion model. > 3D integrability out of 2D. > Effective field theory for Mott transition in 2d. > Double Chern-Simons. > d-Density waves. - Abstract: We study the Mott transition in a two-dimensional lattice spinless fermion model with nearest neighbors density-density interactions. By means of a two-dimensional Jordan-Wigner transformation, the model is mapped onto the lattice XXZ spin model, which is shown to possess a quantum group symmetry as a consequence of a recently found solution of the Zamolodchikov tetrahedron equation. A projection (from three to two space-time dimensions) property of the solution is used to identify the symmetry of the model at the Mott critical point as U{sub q}(sl(2)-circumflex)xU{sub q}(sl(2)-circumflex), with deformation parameter q = -1. Based on this result, the low-energy effective field theory for the model is obtained and shown to be a lattice double Chern-Simons theory with coupling constant k = 1 (with the standard normalization). By further employing the effective filed theory methods, we show that the Mott transition that arises is of topological nature, with vortices in an antiferromagnetic array and matter currents characterized by a d-density wave order parameter. We also analyze the behavior of the system upon weak coupling, and conclude that it undergoes a quantum gas-liquid transition which belongs to the Ising universality class.

  14. Magnetic excitations in Kondo liquid: superconductivity and hidden magnetic quantum critical fluctuations

    SciTech Connect (OSTI)

    Yang, Yifeng; Urbano, Ricardo; Nicholas, Curro; Pines, David

    2009-01-01

    We report Knight shift experiments on the superconducting heavy electron material CeCoIn{sub 5} that allow one to track with some precision the behavior of the heavy electron Kondo liquid in the superconducting state with results in agreement with BCS theory. An analysis of the {sup 115}In nuclear quadrupole resonance (NQR) spin-lattice relaxation rate T{sub 1}{sup -1} measurements under pressure reveals the presence of 2d magnetic quantum critical fluctuations in the heavy electron component that are a promising candidate for the pairing mechanism in this material. Our results are consistent with an antiferromagnetic quantum critical point (QCP) located at slightly negative pressure in CeCoIn{sub 5} and provide additional evidence for significant similarities between the heavy electron materials and the high T{sub c} cuprates.

  15. Low-temperature transport in ac-driven quantum dots in the Kondo regime

    SciTech Connect (OSTI)

    Lopez, Rosa; Aguado, Ramon; Platero, Gloria; Tejedor, Carlos

    2001-08-15

    We present a fully nonequilibrium calculation of the low-temperature transport properties of a quantum dot in the Kondo regime when an ac potential is applied to the gate. We solve a time-dependent Anderson model with finite on-site Coulomb interaction. The interaction self-energy is calculated up to second order in perturbation theory in the on-site interaction, in the context of the Keldysh nonequilibrium technique, and the effect of the ac voltage is taken into account exactly for all ranges of ac frequencies and ac intensities. The obtained linear conductance and time-averaged density of states of the quantum dot evolve in a nontrivial way as a function of the ac frequency and ac intensity of the harmonic modulation.

  16. An uncertainty principle for unimodular quantum groups

    SciTech Connect (OSTI)

    Crann, Jason; Kalantar, Mehrdad E-mail: mkalanta@math.carleton.ca

    2014-08-15

    We present a generalization of Hirschman's entropic uncertainty principle for locally compact Abelian groups to unimodular locally compact quantum groups. As a corollary, we strengthen a well-known uncertainty principle for compact groups, and generalize the relation to compact quantum groups of Kac type. We also establish the complementarity of finite-dimensional quantum group algebras. In the non-unimodular setting, we obtain an uncertainty relation for arbitrary locally compact groups using the relative entropy with respect to the Haar weight as the measure of uncertainty. We also show that when restricted to q-traces of discrete quantum groups, the relative entropy with respect to the Haar weight reduces to the canonical entropy of the random walk generated by the state.

  17. Software-defined Quantum Communication Systems

    SciTech Connect (OSTI)

    Humble, Travis S; Sadlier, Ronald J

    2014-01-01

    Quantum communication systems harness modern physics through state-of-the-art optical engineering to provide revolutionary capabilities. An important concern for quantum communication engineering is designing and prototyping these systems to prototype proposed capabilities. We apply the paradigm of software-defined communica- tion for engineering quantum communication systems to facilitate rapid prototyping and prototype comparisons. We detail how to decompose quantum communication terminals into functional layers defining hardware, software, and middleware concerns, and we describe how each layer behaves. Using the super-dense coding protocol as a test case, we describe implementations of both the transmitter and receiver, and we present results from numerical simulations of the behavior. We find that while the theoretical benefits of super dense coding are maintained, there is a classical overhead associated with the full implementation.

  18. Systematic approach for simultaneously correcting the band-gap andp-dseparation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

    2015-07-31

    We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles methodmore » can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.« less

  19. Non-abelian fractional quantum hall effect for fault-resistant...

    Office of Scientific and Technical Information (OSTI)

    Non-abelian fractional quantum hall effect for fault-resistant topological quantum computation. Citation Details In-Document Search Title: Non-abelian fractional quantum hall...

  20. ALS Evidence Confirms Combustion Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Evidence Confirms Combustion Theory ALS Evidence Confirms Combustion Theory Print Wednesday, 22 October 2014 11:43 Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In

  1. Coherent Synchrotron Radiation: Theory and Simulations.

    SciTech Connect (OSTI)

    Novokhatski, Alexander; /SLAC

    2012-03-29

    The physics of coherent synchrotron radiation (CSR) emitted by ultra-relativistic electron bunches, known since the last century, has become increasingly important with the development of high peak current free electron lasers and shorter bunch lengths in storage rings. Coherent radiation can be described as a low frequency part of the familiar synchrotron radiation in bending magnets. As this part is independent of the electron energy, the fields of different electrons of a short bunch can be in phase and the total power of the radiation will be quadratic with the number of electrons. Naturally the frequency spectrum of the longitudinal electron distribution in a bunch is of the same importance as the overall electron bunch length. The interest in the utilization of high power radiation from the terahertz and far infrared region in the field of chemical, physical and biological processes has led synchrotron radiation facilities to pay more attention to the production of coherent radiation. Several laboratories have proposed the construction of a facility wholly dedicated to terahertz production using the coherent radiation in bending magnets initiated by the longitudinal instabilities in the ring. Existing synchrotron radiation facilities also consider such a possibility among their future plans. There is a beautiful introduction to CSR in the 'ICFA Beam Dynamics Newsletter' N 35 (Editor C. Biscari). In this paper we recall the basic properties of CSR from the theory and what new effects, we can get from the precise simulations of the coherent radiation using numerical solutions of Maxwell's equations. In particular, transverse variation of the particle energy loss in a bunch, discovered in these simulations, explains the slice emittance growth in bending magnets of the bunch compressors and transverse de-coherence in undulators. CSR may play same the role as the effect of quantum fluctuations of synchrotron radiation in damping rings. It can limit the minimum achievable emittance in the synchrotron light sources for short bunches.

  2. Ultrabroad stimulated emission from quantum well laser

    SciTech Connect (OSTI)

    Wang, Huolei; Zhou, Xuliang; Yu, Hongyan; Mi, Junping; Wang, Jiaqi; Bian, Jing; Wang, Wei; Pan, Jiaoqing; Ding, Ying; Chen, Weixi

    2014-06-23

    Observation of ultrabroad stimulated emission from a simplex quantum well based laser at the center wavelength of 1.06??m is reported. With increased injection current, spectrum as broad as 38?nm and a pulsed output power of ?50?mW have been measured. The experiments show evidence of an unexplored broad emission regime in the InGaAs/GaAs quantum well material system, which still needs theoretical modeling and further analysis.

  3. Sandia National Laboratories: Advances toward quantum computing

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    By Neal Singer Photography By Randy Montoya Thursday, March 03, 2016 Precise atom implants in silicon provide first step toward quantum computers Precise atom implants in silicon provide first step toward quantum computers Post-doc fellows Meenakshi Singh and Jose Pacheco stand in front of Sandia's ion beam generator. Project PI Meenakshi holds a sample qubit structure embedded in silicon. (Photo by Randy Montoya) Sandia researchers have supported post-doctoral fellow Meenakshi Singh (1132) in

  4. First principle thousand atom quantum dot calculations

    SciTech Connect (OSTI)

    Wang, Lin-Wang; Li, Jingbo

    2004-03-30

    A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000 fold speed-up compared to direct first principle methods with a cost of eigen energy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.

  5. Galilei invariant technique for quantum system description

    SciTech Connect (OSTI)

    Kamuntavi?ius, Gintautas P.

    2014-04-15

    Problems with quantum systems models, violating Galilei invariance are examined. The method for arbitrary non-relativistic quantum system Galilei invariant wave function construction, applying a modified basis where center-of-mass excitations have been removed before Hamiltonian matrix diagonalization, is developed. For identical fermion system, the Galilei invariant wave function can be obtained while applying conventional antisymmetrization methods of wave functions, dependent on single particle spatial variables.

  6. Hybrid Rotaxanes: Interlocked Structures for Quantum Computing?

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Print Wednesday, 26 August 2009 00:00 Rotaxanes are mechanically interlocked molecular architectures consisting of a dumbbell-shaped molecule, the "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely

  7. First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

    SciTech Connect (OSTI)

    Li, Zhendong; Liu, Wenjian

    2014-07-07

    Analytic expressions for the first-order nonadiabatic coupling matrix elements between electronically excited states are first formulated exactly via both time-independent equation of motion and time-dependent response theory, and are then approximated at the configuration interaction singles, particle-hole/particle-particle random phase approximation, and time-dependent density functional theory/Hartree-Fock levels of theory. Note that, to get the Pulay terms arising from the derivatives of basis functions, the standard response theory designed for electronic perturbations has to be extended to nuclear derivatives. The results are further recast into a Lagrangian form that is similar to that for excited-state energy gradients and allows to use atomic orbital based direct algorithms for large molecules.

  8. Ultra Thin Quantum Well Materials

    SciTech Connect (OSTI)

    Dr Saeid Ghamaty

    2012-08-16

    This project has enabled Hi-Z technology Inc. (Hi-Z) to understand how to improve the thermoelectric properties of Si/SiGe Quantum Well Thermoelectric Materials. The research that was completed under this project has enabled Hi-Z Technology, Inc. (Hi-Z) to satisfy the project goal to understand how to improve thermoelectric conversion efficiency and reduce costs by fabricating ultra thin Si/SiGe quantum well (QW) materials and measuring their properties. In addition, Hi-Z gained critical new understanding on how thin film fabrication increases the silicon substrate's electrical conductivity, which is important new knowledge to develop critical material fabrication parameters. QW materials are constructed with alternate layers of an electrical conductor, SiGe and an electrical insulator, Si. Film thicknesses were varied, ranging from 2nm to 10nm where 10 nm was the original film thickness prior to this work. The optimum performance was determined at a Si and SiGe thickness of 4nm for an electrical current and heat flow parallel to the films, which was an important conclusion of this work. Essential new information was obtained on how the Si substrate electrical conductivity increases by up to an order of magnitude upon deposition of QW films. Test measurements and calculations are accurate and include both the quantum well and the substrate. The large increase in substrate electrical conductivity means that a larger portion of the electrical current passes through the substrate. The silicon substrate's increased electrical conductivity is due to inherent impurities and thermal donors which are activated during both molecular beam epitaxy and sputtering deposition of QW materials. Hi-Z's forward looking cost estimations based on future high performance QW modules, in which the best Seebeck coefficient and electrical resistivity are taken from separate samples predict that the electricity cost produced with a QW module could be achieved at <$0.35/W. This price would open many markets for waste heat recovery applications. By installing Hi-Z's materials in applications in which electricity could be produced from waste heat sources could result in significant energy savings as well as emissions reductions. For example, if QW thermoelectric generators could be introduced commercially in 2015, and assuming they could also capture an additional 0.1%/year of the available waste heat from the aluminum, steel, and iron industries, then by 2020, their use would lead to a 2.53 trillion Btu/year reduction in energy consumption. This translates to a $12.9 million/year energy savings, and 383.6 million lb's of CO2 emissions reduction per year. Additionally, Hi-Z would expect that the use of QW TE devices in the automotive, manufacturing, and energy generation industries would reduce the USA's petroleum and fossil fuel dependence, and thus significantly reduce emissions from CO2 and other polluting gasses such as NOx, SOx, and particulate matter (PM), etc.

  9. Thermoelectric Materials by Design, Computational Theory and...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    by Design, Computational Theory and Structure Thermoelectric Materials by Design, Computational Theory and Structure 2009 DOE Hydrogen Program and Vehicle Technologies Program...

  10. The General Theory of Relativity - A

    Office of Scientific and Technical Information (OSTI)

    Einstein's special theory of relativity addressed the problem of the invariant speed of light in vacuum by showing the interrelationship of space and time. The general theory of ...

  11. Analytical theory of coherent synchrotron radiation wakefield...

    Office of Scientific and Technical Information (OSTI)

    Analytical theory of coherent synchrotron radiation wakefield of short bunches shielded by conducting parallel plates Citation Details In-Document Search Title: Analytical theory...

  12. Quantum field theory in the presence of a medium: Green's function expansions

    SciTech Connect (OSTI)

    Kheirandish, Fardin; Salimi, Shahriar

    2011-12-15

    Starting from a Lagrangian and using functional-integration techniques, series expansions of Green's function of a real scalar field and electromagnetic field, in the presence of a medium, are obtained. The parameter of expansion in these series is the susceptibility function of the medium. Relativistic and nonrelativistic Langevin-type equations are derived. Series expansions for Lifshitz energy in finite temperature and for an arbitrary matter distribution are derived. Covariant formulations for both scalar and electromagnetic fields are introduced. Two illustrative examples are given.

  13. Symplectic quantum mechanics and Chern-Simons gauge theory. II. Mapping tori of tori

    SciTech Connect (OSTI)

    Jeffrey, Lisa C.

    2013-05-15

    We compute the semiclassical formulas for the partition functions obtained using two different Lagrangians: the Chern-Simons functional and the symplectic action functional.

  14. Analytical methods for describing charged particle dynamics in general focusing lattices using generalized Courant-Snyder theory

    SciTech Connect (OSTI)

    Qin, Hong; Davidson, Ronald C.; Burby, Joshua W.; Chung, Moses

    2014-04-08

    The dynamics of charged particles in general linear focusing lattices with quadrupole, skew-quadrupole, dipole, and solenoidal components, as well as torsion of the fiducial orbit and variation of beam energy is parametrized using a generalized Courant-Snyder (CS) theory, which extends the original CS theory for one degree of freedom to higher dimensions. The envelope function is generalized into an envelope matrix, and the phase advance is generalized into a 4D symplectic rotation, or a U2 element. The 1D envelope equation, also known as the Ermakov-Milne-Pinney equation in quantum mechanics, is generalized to an envelope matrix equation in higher dimensions. Other components of the original CS theory, such as the transfer matrix, Twiss functions, and CS invariant (also known as the Lewis invariant) all have their counterparts, with remarkably similar expressions, in the generalized theory. The gauge group structure of the generalized theory is analyzed. By fixing the gauge freedom with a desired symmetry, the generalized CS parametrization assumes the form of the modified Iwasawa decomposition, whose importance in phase space optics and phase space quantum mechanics has been recently realized. This gauge fixing also symmetrizes the generalized envelope equation and expresses the theory using only the generalized Twiss function ?. The generalized phase advance completely determines the spectral and structural stability properties of a general focusing lattice. For structural stability, the generalized CS theory enables application of the Krein-Moser theory to greatly simplify the stability analysis. The generalized CS theory provides an effective tool to study coupled dynamics and to discover more optimized lattice designs in the larger parameter space of general focusing lattices.

  15. Hybridization and the effective mass of quantum-well states in magnetic multilayers

    SciTech Connect (OSTI)

    Johnson, P.D.; Garrison, K.; Dong, Q. ); Smith, N.V. ); Li, D.; Mattson, J.; Pearson, J.; Bader, S.D. )

    1994-09-15

    Angle-resolved-photoemission studies of the dispersion of the quantum-well states in copper thin films deposited on a Co(001) substrate reveal that hybridization in the interface leads to a large increase in the effective mass of the electrons. These observations have implications for theories of the oscillatory exchange coupling in the related magnetic multilayers, particularly where Fermi-surface spanning vectors away from the center of the zone are invoked as in the case of the short-period oscillation in the Co/Cu(001) multilayers.

  16. Quantum fields in toroidal topology

    SciTech Connect (OSTI)

    Khanna, F.C.; Malbouisson, A.P.C.; Santana, A.E.

    2011-10-15

    The standard representation of c*-algebra is used to describe fields in compactified space-time dimensions characterized by topologies of the type {Gamma}{sub D}{sup d}=(S{sup 1}){sup d}xM{sup D-d}. The modular operator is generalized to introduce representations of isometry groups. The Poincare symmetry is analyzed and then we construct the modular representation by using linear transformations in the field modes, similar to the Bogoliubov transformation. This provides a mechanism for compactification of the Minkowski space-time, which follows as a generalization of the Fourier integral representation of the propagator at finite temperature. An important result is that the 2x2 representation of the real-time formalism is not needed. The end result on calculating observables is described as a condensate in the ground state. We initially analyze the free Klein-Gordon and Dirac fields, and then formulate non-abelian gauge theories in {Gamma}{sub D}{sup d}. Using the S-matrix, the decay of particles is calculated in order to show the effect of the compactification. - Highlights: > C*-algebra is used to describe fields in compactified space-time dimensions. > The space-time is characterized by toroidal topologies. > Representations of the Poincare group are studied by using the modular operator. > We derive non-abelian gauge theories in compactified regions of space-time. > We show the compactification effect in the decay of particles using the S-matrix.

  17. Final Technical Report [Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

    SciTech Connect (OSTI)

    Saad, Yousef

    2014-03-19

    The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods or Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.

  18. Plasma Confinement Theory and Modeling

    SciTech Connect (OSTI)

    David W. Ross

    2003-03-31

    OAK-B188 The FRC Theory Program has for years been devoted to understanding tokamak confinement through the comparison of experimental data with theory and theoretical models. This work supported the FRC Experimental Program on TEXT and TEXT-U, especially in the interpretation of fluctuation data and its relation to transport. In recent years, the experimentalists have been conducting turbulence measurements on DIII-D and are preparing to do so on ALCATOR C-MOD. The Theory Group collaborated in these studies by means of turbulence simulation. We also broadened our effort to participate in the National Transport Code Collaboration (NTCC) and the National Compact Stellarator Program. Our purpose has been both to participate more fully in the fusion program generally and to collaborate with FRC experimental programs on existing or new machines.

  19. Santa Fe New Mexican: For cybersecurity, in quantum encryption we trust

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    For cybersecurity, in quantum encryption we trust Santa Fe New Mexican: For cybersecurity, in quantum encryption we trust Los Alamos physicists developed a quantum random number generator and a quantum communication system, which exploit the laws of quantum physics to improve cybersecurity. September 13, 2015 Los Alamos physicists developed a quantum random number generator and a quantum communication system, both of which exploit the weird and immutable laws of quantum physics to improve

  20. Density functional theory and conductivity studies of boron-based anion receptors

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Leung, Kevin; Chaudhari, Mangesh I.; Rempe, Susan B.; Fenton, Kyle R.; Pratt, III, Harry D.; Staiger, Chad L.; Nagasubramanian, Ganesan

    2015-07-10

    Anion receptors that bind strongly to fluoride anions in organic solvents can help dissolve the lithium fluoride discharge products of primary carbon monofluoride (CFx) batteries, thereby preventing the clogging of cathode surfaces and improving ion conductivity. The receptors are also potentially beneficial to rechargeable lithium ion and lithium air batteries. We apply Density Functional Theory (DFT) to show that an oxalate-based pentafluorophenyl-boron anion receptor binds as strongly, or more strongly, to fluoride anions than many phenyl-boron anion receptors proposed in the literature. Experimental data shows marked improvement in electrolyte conductivity when this oxalate anion receptor is present. The receptor ismore » sufficiently electrophilic that organic solvent molecules compete with F– for boron-site binding, and specific solvent effects must be considered when predicting its F– affinity. To further illustrate the last point, we also perform computational studies on a geometrically constrained boron ester that exhibits much stronger gas-phase affinity for both F– and organic solvent molecules. After accounting for specific solvent effects, however, its net F– affinity is about the same as the simple oxalate-based anion receptor. Lastly, we propose that LiF dissolution in cyclic carbonate organic solvents, in the absence of anion receptors, is due mostly to the formation of ionic aggregates, not isolated F– ions.« less

  1. Density functional theory and conductivity studies of boron-based anion receptors

    SciTech Connect (OSTI)

    Leung, Kevin; Chaudhari, Mangesh I.; Rempe, Susan B.; Fenton, Kyle R.; Pratt, III, Harry D.; Staiger, Chad L.; Nagasubramanian, Ganesan

    2015-07-10

    Anion receptors that bind strongly to fluoride anions in organic solvents can help dissolve the lithium fluoride discharge products of primary carbon monofluoride (CFx) batteries, thereby preventing the clogging of cathode surfaces and improving ion conductivity. The receptors are also potentially beneficial to rechargeable lithium ion and lithium air batteries. We apply Density Functional Theory (DFT) to show that an oxalate-based pentafluorophenyl-boron anion receptor binds as strongly, or more strongly, to fluoride anions than many phenyl-boron anion receptors proposed in the literature. Experimental data shows marked improvement in electrolyte conductivity when this oxalate anion receptor is present. The receptor is sufficiently electrophilic that organic solvent molecules compete with F for boron-site binding, and specific solvent effects must be considered when predicting its F affinity. To further illustrate the last point, we also perform computational studies on a geometrically constrained boron ester that exhibits much stronger gas-phase affinity for both F and organic solvent molecules. After accounting for specific solvent effects, however, its net F affinity is about the same as the simple oxalate-based anion receptor. Lastly, we propose that LiF dissolution in cyclic carbonate organic solvents, in the absence of anion receptors, is due mostly to the formation of ionic aggregates, not isolated F ions.

  2. Singlet and triplet excitons and charge polarons in cycloparaphenylenes. A density functional theory study

    SciTech Connect (OSTI)

    Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; Tretiak, Sergei

    2015-05-14

    Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication. This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electronphonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.

  3. Singlet and triplet excitons and charge polarons in cycloparaphenylenes. A density functional theory study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; Tretiak, Sergei

    2015-05-14

    Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication.more » This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electron–phonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.« less

  4. Quantum-mechanical aspects of classically chaotic driven systems

    SciTech Connect (OSTI)

    Milonni, P.W.; Ackerhalt, J.R.; Goggin, M.E.

    1987-01-01

    This paper treats atoms and molecules in laser fields as periodically driven quantum systems. The paper concludes by determining that stochastic excitation is possible in quantum systems with quasiperiodic driving. 17 refs. (JDH)

  5. Quantum chaos in the Lorenz equations with symmetry breaking

    SciTech Connect (OSTI)

    Sarkar, S.; Satchell, J.S.

    1987-01-01

    The role of phase diffusion for quantum chaos in the quantum-mechanical model of the laser in the Haken limit is discussed. Fractal properties of the support of the asymptotic attracting probability distribution for the system are studied.

  6. Surface treatment of nanocrystal quantum dots after film deposition

    DOE Patents [OSTI]

    Sykora, Milan; Koposov, Alexey; Fuke, Nobuhiro

    2015-02-03

    Provided are methods of surface treatment of nanocrystal quantum dots after film deposition so as to exchange the native ligands of the quantum dots for exchange ligands that result in improvement in charge extraction from the nanocrystals.

  7. Spin-orbit interaction in multiple quantum wells

    SciTech Connect (OSTI)

    Hao, Ya-Fei

    2015-01-07

    In this paper, we investigate how the structure of multiple quantum wells affects spin-orbit interactions. To increase the interface-related Rashba spin splitting and the strength of the interface-related Rashba spin-orbit interaction, we designed three kinds of multiple quantum wells. We demonstrate that the structure of the multiple quantum wells strongly affected the interface-related Rashba spin-orbit interaction, increasing the interface-related Rashba spin splitting to up to 26% larger in multiple quantum wells than in a stepped quantum well. We also show that the cubic Dresselhaus spin-orbit interaction similarly influenced the spin relaxation time of multiple quantum wells and that of a stepped quantum well. The increase in the interface-related Rashba spin splitting originates from the relationship between interface-related Rashba spin splitting and electron probability density. Our results suggest that multiple quantum wells can be good candidates for spintronic devices.

  8. Sandia Energy - Sandia Develops a Synthesis of Quantum Dots that...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Develops a Synthesis of Quantum Dots that Increases the Quantum Yield to 95.5% Home Energy Solid-State Lighting Office of Science News Energy Efficiency News & Events Research &...

  9. Quantum and Dirac Materials for Energy Applications Conference...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum and Dirac Materials for Energy Applications Quantum and Dirac Materials for Energy Applications Conference (QDM-15) WHEN: Mar 08, 2015 8:00 AM - Mar 11, 2015 5:00 PM WHERE:...

  10. Cost-Effective Fabrication Routes for the Productionof Quantum...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Productionof Quantum-Well-Type Structures and Recovoery of Waste Heat from Heavy-Duty Trucks Cost-Effective Fabrication Routes for the Productionof Quantum-Well-Type Structures and ...

  11. Soft collinear effective theory for heavy WIMP annihilation

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bauer, Martin; Cohen, Timothy; Hill, Richard J.; Solon, Mikhail P.

    2015-01-19

    In a large class of models for Weakly Interacting Massive Particles (WIMPs), the WIMP mass M lies far above the weak scale mW. This work identifies universal Sudakov-type logarithms ~ ? log(2 M / mW) that spoil the naive convergence of perturbation theory for annihilation processes. An effective field theory (EFT) framework is presented, allowing the systematic resummation of these logarithms. Another impact of the large separation of scales is that a long-distance wavefunction distortion from electroweak boson exchange leads to observable modifications of the cross section. Careful accounting of momentum regions in the EFT allows the rigorous disentanglement ofmorethis so-called Sommerfeld enhancement from the short-distance hard annihilation process. The WIMP is described as a heavy-particle field, while the electroweak gauge bosons are treated as soft and collinear fields. Hard matching coefficients are computed at renormalization scale ? ~ 2 M , then evolved down to ? ~ mW, where electroweak symmetry breaking is incorporated and the matching onto the relevant quantum mechanical Hamiltonian is performed. The example of an SU(2)W triplet scalar dark matter candidate annihilating to line photons is used for concreteness, allowing the numerical exploration of the impact of next-to-leading order corrections and log resummation. For M ? 3 TeV, the resummed Sommerfeld enhanced cross section is reduced by a factor of ~ 3 with respect to the treelevel fixed order result.less

  12. Symmetries and quantum chaos: Time-reversal invariance in the nucleon-nucleon interaction

    SciTech Connect (OSTI)

    French, J.B.; Kota, V.K.B.; Pandey, A.; Tomsovic, S.

    1987-06-08

    Let ..cap alpha.. be the relative norm of a symmetry-breaking term in the Hamiltonian of a many-particle system, and ..lambda.. the energy-dependent transition parameter which charcterizes the quantum chaos via spectral and strength fluctuations. Combining a compact theory for ..lambda../..cap alpha../sup 2/ with fluctuation theories by which ..lambda.. can be deduced from (neutron-resonance) data gives, for the time-reversal-noninvariant nucleon-nucleon interaction, ..cap alpha..less than or equal to(1--2) x 10/sup -3/, which would improve with better small-strength data in nuclei with dense spectra. Diffusion equations involving ..lambda.. as the ''time'' variable are also discussed.

  13. Plasma theory and simulation research

    SciTech Connect (OSTI)

    Birdsall, C.K.

    1989-01-01

    Our research group uses both theory and simulation as tools in order to increase the understanding of instabilities, heating, diffusion, transport and other phenomena in plasmas. We also work on the improvement of simulation, both theoretically and practically. Our focus has been more and more on the plasma edge (the sheath''), interactions with boundaries, leading to simulations of whole devices (someday a numerical tokamak).

  14. Asymptotically Free Gauge Theories. I

    DOE R&D Accomplishments [OSTI]

    Wilczek, Frank; Gross, David J.

    1973-07-01

    Asymptotically free gauge theories of the strong interactions are constructed and analyzed. The reasons for doing this are recounted, including a review of renormalization group techniques and their application to scaling phenomena. The renormalization group equations are derived for Yang-Mills theories. The parameters that enter into the equations are calculated to lowest order and it is shown that these theories are asymptotically free. More specifically the effective coupling constant, which determines the ultraviolet behavior of the theory, vanishes for large space-like momenta. Fermions are incorporated and the construction of realistic models is discussed. We propose that the strong interactions be mediated by a "color" gauge group which commutes with SU(3)xSU(3). The problem of symmetry breaking is discussed. It appears likely that this would have a dynamical origin. It is suggested that the gauge symmetry might not be broken, and that the severe infrared singularities prevent the occurrence of non-color singlet physical states. The deep inelastic structure functions, as well as the electron position total annihilation cross section are analyzed. Scaling obtains up to calculable logarithmic corrections, and the naive lightcone or parton model results follow. The problems of incorporating scalar mesons and breaking the symmetry by the Higgs mechanism are explained in detail.

  15. Potassium-induced effect on structure and chemical activity of CuxO/Cu(111) (x?2) surface: A combined scanning tunneling microscopy and density functional theory study

    SciTech Connect (OSTI)

    Liu, Ping; An, Wei; Stacchiola, Dario; Xu, Fang

    2015-10-16

    Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of CuxO/Cu(111) (x?2). The DFT calculations observe a pseudomorphic growth of K on CuxO/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on the CuxO rings. The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of CuxO/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on CuxO/Cu(111), but being able to accelerate the activation of CO2. Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.

  16. Association of scattering matrices in quantum networks

    SciTech Connect (OSTI)

    Almeida, F.A.G.; Macdo, A.M.S.

    2013-06-15

    Algorithms based on operations that associate scattering matrices in series or in parallel (analogous to impedance association in a classical circuit) are developed here. We exemplify their application by calculating the total scattering matrix of several types of quantum networks, such as star graphs and a chain of chaotic quantum dots, obtaining results with good agreement with the literature. Through a computational-time analysis we compare the efficiency of two algorithms for the simulation of a chain of chaotic quantum dots based on series association operations of (i) two-by-two centers and (ii) three-by-three ones. Empirical results point out that the algorithm (ii) is more efficient than (i) for small number of open scattering channels. A direct counting of floating point operations justifies quantitatively the superiority of the algorithm (i) for large number of open scattering channels.

  17. Multichannel framework for singular quantum mechanics

    SciTech Connect (OSTI)

    Camblong, Horacio E.; Epele, Luis N.; Fanchiotti, Huner; Garca Canal, Carlos A.; Ordez, Carlos R.

    2014-01-15

    A multichannel S-matrix framework for singular quantum mechanics (SQM) subsumes the renormalization and self-adjoint extension methods and resolves its boundary-condition ambiguities. In addition to the standard channel accessible to a distant (asymptotic) observer, one supplementary channel opens up at each coordinate singularity, where local outgoing and ingoing singularity waves coexist. The channels are linked by a fully unitary S-matrix, which governs all possible scenarios, including cases with an apparent nonunitary behavior as viewed from asymptotic distances. -- Highlights: A multichannel framework is proposed for singular quantum mechanics and analogues. The framework unifies several established approaches for singular potentials. Singular points are treated as new scattering channels. Nonunitary asymptotic behavior is subsumed in a unitary multichannel S-matrix. Conformal quantum mechanics and the inverse quartic potential are highlighted.

  18. Exciton binding energy in semiconductor quantum dots

    SciTech Connect (OSTI)

    Pokutnii, S. I.

    2010-04-15

    In the adiabatic approximation in the context of the modified effective mass approach, in which the reduced exciton effective mass {mu} = {mu}(a) is a function of the radius a of the semiconductor quantum dot, an expression for the exciton binding energy E{sub ex}(a) in the quantum dot is derived. It is found that, in the CdSe and CdS quantum dots with the radii a comparable to the Bohr exciton radii a{sub ex}, the exciton binding energy E{sub ex}(a) is substantially (respectively, 7.4 and 4.5 times) higher than the exciton binding energy in the CdSe and CdS single crystals.

  19. Quantum cryptographic system with reduced data loss

    DOE Patents [OSTI]

    Lo, Hoi-Kwong; Chau, Hoi Fung

    1998-01-01

    A secure method for distributing a random cryptographic key with reduced data loss. Traditional quantum key distribution systems employ similar probabilities for the different communication modes and thus reject at least half of the transmitted data. The invention substantially reduces the amount of discarded data (those that are encoded and decoded in different communication modes e.g. using different operators) in quantum key distribution without compromising security by using significantly different probabilities for the different communication modes. Data is separated into various sets according to the actual operators used in the encoding and decoding process and the error rate for each set is determined individually. The invention increases the key distribution rate of the BB84 key distribution scheme proposed by Bennett and Brassard in 1984. Using the invention, the key distribution rate increases with the number of quantum signals transmitted and can be doubled asymptotically.

  20. Quantum cryptographic system with reduced data loss

    DOE Patents [OSTI]

    Lo, H.K.; Chau, H.F.

    1998-03-24

    A secure method for distributing a random cryptographic key with reduced data loss is disclosed. Traditional quantum key distribution systems employ similar probabilities for the different communication modes and thus reject at least half of the transmitted data. The invention substantially reduces the amount of discarded data (those that are encoded and decoded in different communication modes e.g. using different operators) in quantum key distribution without compromising security by using significantly different probabilities for the different communication modes. Data is separated into various sets according to the actual operators used in the encoding and decoding process and the error rate for each set is determined individually. The invention increases the key distribution rate of the BB84 key distribution scheme proposed by Bennett and Brassard in 1984. Using the invention, the key distribution rate increases with the number of quantum signals transmitted and can be doubled asymptotically. 23 figs.

  1. Quantum Dot-Based Cell Motility Assay

    SciTech Connect (OSTI)

    Gu, Weiwei; Pellegrino, Teresa; Parak Wolfgang J; Boudreau,Rosanne; Le Gros, Mark A.; Gerion, Daniele; Alivisatos, A. Paul; Larabell, Carolyn A.

    2005-06-06

    Because of their favorable physical and photochemical properties, colloidal CdSe/ZnS-semiconductor nanocrystals (commonly known as quantum dots) have enormous potential for use in biological imaging. In this report, we present an assay that uses quantum dots as markers to quantify cell motility. Cells that are seeded onto a homogeneous layer of quantum dots engulf and absorb the nanocrystals and, as a consequence, leave behind a fluorescence-free trail. By subsequently determining the ratio of cell area to fluorescence-free track area, we show that it is possible to differentiate between invasive and noninvasive cancer cells. Because this assay uses simple fluorescence detection, requires no significant data processing, and can be used in live-cell studies, it has the potential to be a powerful new tool for discriminating between invasive and noninvasive cancer cell lines or for studying cell signaling events involved in migration.

  2. Photovoltaic and thermophotovoltaic devices with quantum barriers

    DOE Patents [OSTI]

    Wernsman, Bernard R. (Jefferson Hills, PA)

    2007-04-10

    A photovoltaic or thermophotovoltaic device includes a diode formed by p-type material and n-type material joined at a p-n junction and including a depletion region adjacent to said p-n junction, and a quantum barrier disposed near or in the depletion region of the p-n junction so as to decrease device reverse saturation current density while maintaining device short circuit current density. In one embodiment, the quantum barrier is disposed on the n-type material side of the p-n junction and decreases the reverse saturation current density due to electrons while in another, the barrier is disposed on the p-type material side of the p-n junction and decreases the reverse saturation current density due to holes. In another embodiment, both types of quantum barriers are used.

  3. Nuclear structure theory. Technical progress report, September 1, 1984-August 31, 1985

    SciTech Connect (OSTI)

    French, J.B.; Koltun, D.S.

    1985-01-01

    This report summarizes progress in the following areas of research: Spectral Averaging, including the theory of level densities and partition functions for interacting nucleons, spectral distributions for fixed symmetries, general studies of distributions (in particular of strength distributions) considered as multivariate processes, and applications to the secular behavior of fluctuation measures; spectral and strength fluctuations, including study of the transitions between different fluctuation patterns (i.e., between different types of quantum chaos) as a conserved symmetry is gradually broken, application of these results to determining values of, or upper bounds for, the goodness of symmetries in complex nuclei, reduction of values or bounds to statements about the nuclear Hamiltonian, in particular for time-reversal symmetry, and specific studies of quantum chaos; statistical theory of pion absorption, including analysis of the (..pi..,p) inclusive reaction; and quark theory of nuclear matter, involving development of models which show two limiting behaviors - that of a Fermi gas of nucleons (quark clusters) at low density and of a Fermi gas of quarks at high density. Both variational and exact solutions of one model have been found. 9 refs.

  4. Synthesis of Non-blinking Semiconductor Quantum Dots Emitting...

    Office of Scientific and Technical Information (OSTI)

    37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ALIGNMENT; CADMIUM; EMISSION SPECTRA; FLUORESCENCE; QUANTUM DOTS; RECOMBINATION;...

  5. Signatures of quantum chaos in Wigner and Husimi representations

    SciTech Connect (OSTI)

    Lee, S.B.; Feit, M.D. (Physics Department, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States) Department of Applied Science, University of California, Davis/Livermore, Livermore, California 94550 (United States))

    1993-06-01

    In this paper, we study the quantum manifestations of classical chaos in phase space using Wigner and Husimi distribution functions. We test the claim that Husimi represents the correspondence better than Wigner does. The results show the claim is valid. We also use a quantum dissipation scheme empirically for classically damped motions often characterized by strange attractors. We believe quantum resemblance to classical distributions can be regarded as signatures of quantum chaos in phase space.

  6. Tampering detection system using quantum-mechanical systems

    DOE Patents [OSTI]

    Humble, Travis S. (Knoxville, TN); Bennink, Ryan S. (Knoxville, TN); Grice, Warren P. (Oak Ridge, TN)

    2011-12-13

    The use of quantum-mechanically entangled photons for monitoring the integrity of a physical border or a communication link is described. The no-cloning principle of quantum information science is used as protection against an intruder's ability to spoof a sensor receiver using a `classical` intercept-resend attack. Correlated measurement outcomes from polarization-entangled photons are used to protect against quantum intercept-resend attacks, i.e., attacks using quantum teleportation.

  7. Quantum-size-controlled photoelectrochemical etching of semiconductor

    Office of Scientific and Technical Information (OSTI)

    nanostructures (Patent) | SciTech Connect Patent: Quantum-size-controlled photoelectrochemical etching of semiconductor nanostructures Citation Details In-Document Search Title: Quantum-size-controlled photoelectrochemical etching of semiconductor nanostructures Quantum-size-controlled photoelectrochemical (QSC-PEC) etching provides a new route to the precision fabrication of epitaxial semiconductor nanostructures in the sub-10-nm size regime. For example, quantum dots (QDs) can be

  8. RKKY interaction in a chirally coupled double quantum dot system...

    Office of Scientific and Technical Information (OSTI)

    Subject: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHIRALITY; EXCHANGE INTERACTIONS; KONDO EFFECT; MAGNETIC FIELDS; QUANTUM DOTS; TEMPERATURE DEPENDENCE ...

  9. Fermentative Method for Making Nonoxide Fluorescent Nanoparticles (Quantum

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Dots) - Energy Innovation Portal Fermentative Method for Making Nonoxide Fluorescent Nanoparticles (Quantum Dots) Oak Ridge National Laboratory Contact ORNL About This Technology Incubation of quantum dots Incubation of quantum dots Technology Marketing SummaryA fermentative method for scalable, economical production of tailored quantum dots.DescriptionA method for manufacturing nanoparticles of certain nonoxide compounds of metals and nonmetals. The metals are typically Zn, Ag, Hg, Cd, Fe,

  10. NREL and Partners Demonstrate Quantum Dots that Assemble Themselves - News

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Releases | NREL and Partners Demonstrate Quantum Dots that Assemble Themselves Surprising breakthrough could bolster quantum photonics, solar cell efficiency February 8, 2013 Scientists from the U.S. Department of Energy's National Renewable Energy Laboratory and other labs have demonstrated a process whereby quantum dots can self-assemble at optimal locations in nanowires, a breakthrough that could improve solar cells, quantum computing, and lighting devices. A paper on the new technology,

  11. Quantum Well Thermoelectric Truck Air Conditioning | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Thermoelectric Truck Air Conditioning Quantum Well Thermoelectric Truck Air Conditioning Discusses advantages of quantum-well TE cooler, including no moving parts, no gases, performance on par with conventional, and easy switching to heat pump mode PDF icon bass.pdf More Documents & Publications High-Efficiency Quantum-Well Thermoelectrics for Waste Heat Power Generation Fabrication of A Quantum Well Based System for Truck HVAC Recent Progress in the Development of High Efficiency

  12. Universal entanglement entropy in two-dimensional conformal quantum

    Office of Scientific and Technical Information (OSTI)

    critical points (Journal Article) | SciTech Connect Universal entanglement entropy in two-dimensional conformal quantum critical points Citation Details In-Document Search Title: Universal entanglement entropy in two-dimensional conformal quantum critical points We study the scaling behavior of the entanglement entropy of two-dimensional conformal quantum critical systems, i.e., systems with scale-invariant wave functions. They include two-dimensional generalized quantum dimer models on

  13. Deformation Quantization: Quantum Mechanic Lives and Works in...

    Office of Scientific and Technical Information (OSTI)

    DENSITY MATRIX; DISTRIBUTION FUNCTIONS; FERMILAB; HILBERT SPACE; NUCLEAR PHYSICS; OPTICS; PATH INTEGRALS; PHASE SPACE; PROCESSING; QUANTIZATION; QUANTUM MECHANICS; UNCERTAINTY...

  14. Bilayer graphene quantum dot defined by topgates

    SciTech Connect (OSTI)

    Mller, Andr; Kaestner, Bernd; Hohls, Frank; Weimann, Thomas; Pierz, Klaus; Schumacher, Hans W., E-mail: hans.w.schumacher@ptb.de [Physikalisch-Technische Bundesanstalt, Bundesallee 100, 38116 Braunschweig (Germany)

    2014-06-21

    We investigate the application of nanoscale topgates on exfoliated bilayer graphene to define quantum dot devices. At temperatures below 500 mK, the conductance underneath the grounded gates is suppressed, which we attribute to nearest neighbour hopping and strain-induced piezoelectric fields. The gate-layout can thus be used to define resistive regions by tuning into the corresponding temperature range. We use this method to define a quantum dot structure in bilayer graphene showing Coulomb blockade oscillations consistent with the gate layout.

  15. High Temperature Quantum Well Materials | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Quantum Well Materials High Temperature Quantum Well Materials Seebeck coefficients of >1,000 microvolt/degree C and resistivities of 1 milliohm-cm or less were obtained. PDF icon deer08_bass.pdf More Documents & Publications High Temperature Thermoelectric Materials Quantum Well Thermoelectrics and Waste Heat Recovery

  16. Position-momentum uncertainty relations in the presence of quantum memory

    SciTech Connect (OSTI)

    Furrer, Fabian; Berta, Mario; Tomamichel, Marco; Scholz, Volkher B.; Christandl, Matthias

    2014-12-15

    A prominent formulation of the uncertainty principle identifies the fundamental quantum feature that no particle may be prepared with certain outcomes for both position and momentum measurements. Often the statistical uncertainties are thereby measured in terms of entropies providing a clear operational interpretation in information theory and cryptography. Recently, entropic uncertainty relations have been used to show that the uncertainty can be reduced in the presence of entanglement and to prove security of quantum cryptographic tasks. However, much of this recent progress has been focused on observables with only a finite number of outcomes not including Heisenbergs original setting of position and momentum observables. Here, we show entropic uncertainty relations for general observables with discrete but infinite or continuous spectrum that take into account the power of an entangled observer. As an illustration, we evaluate the uncertainty relations for position and momentum measurements, which is operationally significant in that it implies security of a quantum key distribution scheme based on homodyne detection of squeezed Gaussian states.

  17. Heavy fermions, quantum criticality, and unconventional superconductivity in filled skutterudites and related materials

    SciTech Connect (OSTI)

    Andraka, Bohdan

    2015-05-14

    The main goal of this program was to explore the possibility of novel states and behaviors in Pr-based system exhibiting quantum critical behavior, PrOs?Sb??. Upon small changes of external parameter, such as magnetic field, physical properties of PrOs?Sb?? are drastically altered from those corresponding to a superconductor, to heavy fermion, to field-induced ordered phase with primary quadrupolar order parameter. All these states are highly unconventional and not understood in terms of current theories thus offer an opportunity to expand our knowledge and understanding of condensed matter. At the same time, these novel states and behaviors are subjects to intense international controversies. In particular, two superconducting phases with different transition temperatures were observed in some samples and not observed in others leading to speculations that sample defects might be partially responsible for these exotic behaviors. This work clearly established that crystal disorder is important consideration, but contrary to current consensus this disorder suppresses exotic behavior. Superconducting properties imply unconventional inhomogeneous state that emerges from unconventional homogeneous normal state. Comprehensive structural investigations demonstrated that upper superconducting transition is intrinsic, bulk, and unconventional. The high quality of in-house synthesized single crystals was indirectly confirmed by de Haas-van Alphen quantum oscillation measurements. These measurements, for the first time ever reported, spanned several different phases, offering unprecedented possibility of studying quantum oscillations across phase boundaries.

  18. Bound on quantum computation time: Quantum error correction in a critical environment

    SciTech Connect (OSTI)

    Novais, E.; Mucciolo, Eduardo R.; Baranger, Harold U.

    2010-08-15

    We obtain an upper bound on the time available for quantum computation for a given quantum computer and decohering environment with quantum error correction implemented. First, we derive an explicit quantum evolution operator for the logical qubits and show that it has the same form as that for the physical qubits but with a reduced coupling strength to the environment. Using this evolution operator, we find the trace distance between the real and ideal states of the logical qubits in two cases. For a super-Ohmic bath, the trace distance saturates, while for Ohmic or sub-Ohmic baths, there is a finite time before the trace distance exceeds a value set by the user.

  19. Sierra Structural Dynamics Theory Manual

    SciTech Connect (OSTI)

    Reese, Garth M.

    2015-10-19

    Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Sierra/SD. For a more detailed description of how to use Sierra/SD , we refer the reader to Sierra/SD, User's Notes . Many of the constructs in Sierra/SD are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Sierra/SD are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer notes manual, the user's notes and of course the material in the open literature. This page intentionally left blank.

  20. Slow phase relaxation as a route to quantum computing beyond the quantum chaos border

    SciTech Connect (OSTI)

    Flores, J.; Seligman, T.H. [Centro de Ciencias Fisicas, Universidad Nacional Autonoma de Mexico, Cuernavaca, Morelos (Mexico); Kun, S.Yu. [Centro de Ciencias Fisicas, Universidad Nacional Autonoma de Mexico, Cuernavaca, Morelos (Mexico); Centre for Nonlinear Physics, RSPhysSE, ANU, Canberra ACT 0200 (Australia); Department of Theoretical Physics, RSPhysSE, ANU, Canberra ACT 0200 (Australia)

    2005-07-01

    We reveal that phase memory can be much longer than energy relaxation in systems with exponentially large dimensions of Hilbert space; this finding is documented by 50 years of nuclear experiments, though the information is somewhat hidden. For quantum computers Hilbert spaces of dimension 2{sup 100} or larger will be typical and therefore this effect may contribute significantly to reduce the problems of scaling of quantum computers to a useful number of qubits.

  1. Sandia Develops a Synthesis of Quantum Dots that Increases the Quantum

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Yield to 95.5% a Synthesis of Quantum Dots that Increases the Quantum Yield to 95.5% - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery

  2. Synthesis of CdSe quantum dots for quantum dot sensitized solar cell

    SciTech Connect (OSTI)

    Singh, Neetu Kapoor, Avinashi; Kumar, Vinod; Mehra, R. M.

    2014-04-24

    CdSe Quantum Dots (QDs) of size 0.85 nm were synthesized using chemical route. ZnO based Quantum Dot Sensitized Solar Cell (QDSSC) was fabricated using CdSe QDs as sensitizer. The Pre-synthesized QDs were found to be successfully adsorbed on front ZnO electrode and had potential to replace organic dyes in Dye Sensitized Solar Cells (DSSCs). The efficiency of QDSSC was obtained to be 2.06 % at AM 1.5.

  3. Exploring Classically Chaotic Potentials with a Matter Wave Quantum Probe

    SciTech Connect (OSTI)

    Gattobigio, G. L. [Laboratoire de Collisions Agregats Reactivite, CNRS UMR 5589, IRSAMC, Universite de Toulouse (UPS), 118 Route de Narbonne, 31062 Toulouse CEDEX 4 (France); Laboratoire Kastler Brossel, Ecole Normale Superieure, 24 rue Lhomond, 75005 Paris (France); Couvert, A. [Laboratoire Kastler Brossel, Ecole Normale Superieure, 24 rue Lhomond, 75005 Paris (France); Georgeot, B. [Laboratoire de Physique Theorique (IRSAMC), Universite de Toulouse (UPS), 31062 Toulouse (France); CNRS, LPT UMR5152 (IRSAMC), 31062 Toulouse (France); Guery-Odelin, D. [Laboratoire de Collisions Agregats Reactivite, CNRS UMR 5589, IRSAMC, Universite de Toulouse (UPS), 118 Route de Narbonne, 31062 Toulouse CEDEX 4 (France)

    2011-12-16

    We study an experimental setup in which a quantum probe, provided by a quasimonomode guided atom laser, interacts with a static localized attractive potential whose characteristic parameters are tunable. In this system, classical mechanics predicts a transition from regular to chaotic behavior as a result of the coupling between the different degrees of freedom. Our experimental results display a clear signature of this transition. On the basis of extensive numerical simulations, we discuss the quantum versus classical physics predictions in this context. This system opens new possibilities for investigating quantum scattering, provides a new testing ground for classical and quantum chaos, and enables us to revisit the quantum-classical correspondence.

  4. Controlled quantum-state transfer in a spin chain

    SciTech Connect (OSTI)

    Gong, Jiangbin [Department of Physics and Center for Computational Science and Engineering, National University of Singapore, 117542 (Singapore); Brumer, Paul [Chemical Physics Theory Group and Center for Quantum Information and Quantum Control, University of Toronto, Toronto M5S 3H6 (Canada)

    2007-03-15

    Control of the transfer of quantum information encoded in quantum wave packets moving along a spin chain is demonstrated. Specifically, based on a relationship with control in a paradigm of quantum chaos, it is shown that wave packets with slow dispersion can automatically emerge from a class of initial superposition states involving only a few spins, and that arbitrary unspecified traveling wave packets can be nondestructively stopped and later relaunched with perfection. The results establish an interesting application of quantum chaos studies in quantum information science.

  5. Ultrafast carrier capture in InGaAs quantum posts

    SciTech Connect (OSTI)

    Talbayev, Diyar; Taylor, Antoinette J; Stehr, D; Morris, C M; Wagner, M; Kim, H C; Schneider, H; Petroff, P M; Sherwin, M S

    2009-01-01

    To explore the capture dynamics of photoexcited carriers in semiconductor quantum posts, optical pump - THz probe and time-resolved photoluminescence spectroscopy were performed. The results of the THz experiment show that after ultrafast excitation, electrons relax within a few picoseconds into the quantum posts, which are acting as efficient traps. The saturation of the quantum post states, probed by photoluminescence, was reached approximately at ten times the quantum post density in the samples. The results imply that quantum posts are posts highly attractive nanostructures for future device applications.

  6. COLLOQUIUM: Introduction to Quantum Algorithms | Princeton Plasma Physics

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Lab December 9, 2015, 4:15pm to 5:30pm MBG AUDITORIUM COLLOQUIUM: Introduction to Quantum Algorithms Dr. Nadya Shirokova University of Santa Clara Quantum computers are not an abstraction anymore - Google, NASA and USRA recently announced formation of the Quantum Artificial Intelligence Lab equipped with 1,000-qubit quantum computer. In this talk we will focus on quantum algorithms such as Deutsch, Shor's and Grover's and will discuss why they are faster than the classical ones. We will also

  7. Beyond the Standard Model Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Beyond the Standard Model Theory Beyond the Standard Model Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email Bruce Carlsten (505) 667-5657 Email LHC physics at Los Alamos The Large Hadron Collider (LHC) is studying the structure of matter at sub-nucleon distance scales by colliding protons together at high center of mass energy. The LHC has a broad scientific program, performing studies of QCD, heavy quarks, the W and Z

  8. ALS Evidence Confirms Combustion Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of

  9. ALS Evidence Confirms Combustion Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of

  10. ALS Evidence Confirms Combustion Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of

  11. ALS Evidence Confirms Combustion Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    ALS Evidence Confirms Combustion Theory Print Researchers recently uncovered the first step in the process that transforms gas-phase molecules into solid particles like soot and other carbon-based compounds. It's a discovery that could help combustion chemists make more efficient, less polluting fuels and help materials scientists fine-tune their carbon nanotubes and graphene sheets for faster, smaller electronics. In addition, the results could have implications for the burgeoning field of

  12. Random unitary maps for quantum state reconstruction

    SciTech Connect (OSTI)

    Merkel, Seth T. [Institute for Quantum Computing, Waterloo, Ontario N2L 3G1 (Canada); Riofrio, Carlos A.; Deutsch, Ivan H. [Center for Quantum Information and Control (CQuIC), Department of Physics and Astronomy, University of New Mexico, Albuquerque, New Mexico, 87131 (United States); Flammia, Steven T. [Perimeter Institute for Theoretical Physics, Waterloo, Ontario N2L 2Y5 (Canada); Kavli Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States)

    2010-03-15

    We study the possibility of performing quantum state reconstruction from a measurement record that is obtained as a sequence of expectation values of a Hermitian operator evolving under repeated application of a single random unitary map, U{sub 0}. We show that while this single-parameter orbit in operator space is not informationally complete, it can be used to yield surprisingly high-fidelity reconstruction. For a d-dimensional Hilbert space with the initial observable in su(d), the measurement record lacks information about a matrix subspace of dimension {>=}d-2 out of the total dimension d{sup 2}-1. We determine the conditions on U{sub 0} such that the bound is saturated, and show they are achieved by almost all pseudorandom unitary matrices. When we further impose the constraint that the physical density matrix must be positive, we obtain even higher fidelity than that predicted from the missing subspace. With prior knowledge that the state is pure, the reconstruction will be perfect (in the limit of vanishing noise) and for arbitrary mixed states, the fidelity is over 0.96, even for small d, and reaching F>0.99 for d>9. We also study the implementation of this protocol based on the relationship between random matrices and quantum chaos. We show that the Floquet operator of the quantum kicked top provides a means of generating the required type of measurement record, with implications on the relationship between quantum chaos and information gain.

  13. Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

    SciTech Connect (OSTI)

    Meng, Lingyi; Yin, Zhenyu; Yam, ChiYung E-mail: ghc@everest.hku.hk; Koo, SiuKong; Chen, GuanHua E-mail: ghc@everest.hku.hk; Chen, Quan; Wong, Ngai

    2013-12-28

    A frequency-domain quantum mechanics and electromagnetics (QM/EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 11901199 (2012)], the newly developed frequency-domain QM/EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate the information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.

  14. Supersymmetric descendants of self-adjointly extended quantum mechanical Hamiltonians

    SciTech Connect (OSTI)

    Al-Hashimi, M.H.; Salman, M.; Shalaby, A.; Wiese, U.-J.

    2013-10-15

    We consider the descendants of self-adjointly extended Hamiltonians in supersymmetric quantum mechanics on a half-line, on an interval, and on a punctured line or interval. While there is a 4-parameter family of self-adjointly extended Hamiltonians on a punctured line, only a 3-parameter sub-family has supersymmetric descendants that are themselves self-adjoint. We also address the self-adjointness of an operator related to the supercharge, and point out that only a sub-class of its most general self-adjoint extensions is physical. Besides a general characterization of self-adjoint extensions and their supersymmetric descendants, we explicitly consider concrete examples, including a particle in a box with general boundary conditions, with and without an additional point interaction. We also discuss bulk-boundary resonances and their manifestation in the supersymmetric descendant. -- Highlights: Self-adjoint extension theory and contact interactions. Application of self-adjoint extensions to supersymmetry. Contact interactions in finite volume with Robin boundary condition.

  15. Locality and nonlocality of classical restrictions of quantum spin systems with applications to quantum large deviations and entanglement

    SciTech Connect (OSTI)

    De Roeck, W. E-mail: christian.maes@fys.kuleuven.be E-mail: marius.schutz@fys.kuleuven.be; Maes, C. E-mail: christian.maes@fys.kuleuven.be E-mail: marius.schutz@fys.kuleuven.be; Schtz, M. E-mail: christian.maes@fys.kuleuven.be E-mail: marius.schutz@fys.kuleuven.be; Neto?n, K. E-mail: christian.maes@fys.kuleuven.be E-mail: marius.schutz@fys.kuleuven.be

    2015-02-15

    We study the projection on classical spins starting from quantum equilibria. We show Gibbsianness or quasi-locality of the resulting classical spin system for a class of gapped quantum systems at low temperatures including quantum ground states. A consequence of Gibbsianness is the validity of a large deviation principle in the quantum system which is known and here recovered in regimes of high temperature or for thermal states in one dimension. On the other hand, we give an example of a quantum ground state with strong nonlocality in the classical restriction, giving rise to what we call measurement induced entanglement and still satisfying a large deviation principle.

  16. Non-abelian fractional quantum hall effect for fault-resistant topological

    Office of Scientific and Technical Information (OSTI)

    quantum computation. (Technical Report) | SciTech Connect Technical Report: Non-abelian fractional quantum hall effect for fault-resistant topological quantum computation. Citation Details In-Document Search Title: Non-abelian fractional quantum hall effect for fault-resistant topological quantum computation. Topological quantum computation (TQC) has emerged as one of the most promising approaches to quantum computation. Under this approach, the topological properties of a non-Abelian

  17. Jack Shlachter presents Jews in Theory

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Jack Shlachter presents Jews in Theory Jack Shlachter presents Jews in Theory WHEN: Oct 04, 2015 3:00 PM - 4:00 PM WHERE: Bradbury Science Museum 1350 Central Ave, Los Alamos, NM...

  18. L-asparagine crystals with wide gap semiconductor features: Optical absorption measurements and density functional theory computations

    SciTech Connect (OSTI)

    Zanatta, G.; Gottfried, C.; Silva, A. M.; Caetano, E. W. S.; Sales, F. A. M.; Freire, V. N.

    2014-03-28

    Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences ?a, ?b, ?c between theory and experiment were as small as 0.020, 0.051, and 0.022, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z???? and Z???? transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to ?3 ???, ?1 ???, and ?2 ??? transitions, respectively. ?-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2pcarboxyl, C 2pside chain, and C 2pcarboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical anisotropy for the absorption and complex dielectric function, with more structured curves for incident light polarized along the 100 and 101 directions.

  19. 1994 International Sherwood Fusion Theory Conference

    SciTech Connect (OSTI)

    1994-04-01

    This report contains the abstracts of the paper presented at the 1994 International Sherwood Fusion Theory Conference.

  20. Curing the UV/IR mixing for field theories with translation-invariant star products

    SciTech Connect (OSTI)

    Tanasa, Adrian; Vitale, Patrizia

    2010-03-15

    The ultraviolet/infrared (UV/IR) mixing of noncommutative field theories has been recently shown to be a generic feature of translation-invariant associative products. In this paper we propose to take into account the quantum corrections of the model to modify in this way the noncommutative action. This idea was already used to cure the UV/IR mixing for theories on Moyal space. We show that in the present framework also, this proposal proves successful for curing the mixing. We achieve this task by explicit calculations of one and higher loops Feynman amplitudes. For the sake of completeness, we compute the form of the new action in the matrix base for the Wick-Voros product.

  1. Systematic approach for simultaneously correcting the band-gap andp-dseparation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

    SciTech Connect (OSTI)

    Wang, Jianwei; Zhang, Yong; Wang, Lin-Wang

    2015-07-31

    We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.

  2. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

    SciTech Connect (OSTI)

    Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos; Alf, Dario; Lilienfeld, O. Anatole von

    2015-05-14

    Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of ?84 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.

  3. Short-time asymptotics of a rigorous path integral for N = 1 supersymmetric quantum mechanics on a Riemannian manifold

    SciTech Connect (OSTI)

    Fine, Dana S.; Sawin, Stephen

    2014-06-15

    Following Feynman's prescription for constructing a path integral representation of the propagator of a quantum theory, a short-time approximation to the propagator for imaginary-time, N = 1 supersymmetric quantum mechanics on a compact, even-dimensional Riemannian manifold is constructed. The path integral is interpreted as the limit of products, determined by a partition of a finite time interval, of this approximate propagator. The limit under refinements of the partition is shown to converge uniformly to the heat kernel for the Laplace-de Rham operator on forms. A version of the steepest descent approximation to the path integral is obtained, and shown to give the expected short-time behavior of the supertrace of the heat kernel.

  4. Spatially indirect excitons in coupled quantum wells

    SciTech Connect (OSTI)

    Lai, Chih-Wei Eddy

    2004-03-01

    Microscopic quantum phenomena such as interference or phase coherence between different quantum states are rarely manifest in macroscopic systems due to a lack of significant correlation between different states. An exciton system is one candidate for observation of possible quantum collective effects. In the dilute limit, excitons in semiconductors behave as bosons and are expected to undergo Bose-Einstein condensation (BEC) at a temperature several orders of magnitude higher than for atomic BEC because of their light mass. Furthermore, well-developed modern semiconductor technologies offer flexible manipulations of an exciton system. Realization of BEC in solid-state systems can thus provide new opportunities for macroscopic quantum coherence research. In semiconductor coupled quantum wells (CQW) under across-well static electric field, excitons exist as separately confined electron-hole pairs. These spatially indirect excitons exhibit a radiative recombination time much longer than their thermal relaxation time a unique feature in direct band gap semiconductor based structures. Their mutual repulsive dipole interaction further stabilizes the exciton system at low temperature and screens in-plane disorder more effectively. All these features make indirect excitons in CQW a promising system to search for quantum collective effects. Properties of indirect excitons in CQW have been analyzed and investigated extensively. The experimental results based on time-integrated or time-resolved spatially-resolved photoluminescence (PL) spectroscopy and imaging are reported in two categories. (i) Generic indirect exciton systems: general properties of indirect excitons such as the dependence of exciton energy and lifetime on electric fields and densities were examined. (ii) Quasi-two-dimensional confined exciton systems: highly statistically degenerate exciton systems containing more than tens of thousands of excitons within areas as small as (10 micrometer){sup 2} were observed. The spatial and energy distributions of optically active excitons were used as thermodynamic quantities to construct a phase diagram of the exciton system, demonstrating the existence of distinct phases. Optical and electrical properties of the CQW sample were examined thoroughly to provide deeper understanding of the formation mechanisms of these cold exciton systems. These insights offer new strategies for producing cold exciton systems, which may lead to opportunities for the realization of BEC in solid-state systems.

  5. Bilinear covariants and spinor fields duality in quantum Clifford algebras

    SciTech Connect (OSTI)

    Ab?amowicz, Rafa?; Gonalves, Icaro; Rocha, Roldo da

    2014-10-15

    Classification of quantum spinor fields according to quantum bilinear covariants is introduced in a context of quantum Clifford algebras on Minkowski spacetime. Once the bilinear covariants are expressed in terms of algebraic spinor fields, the duality between spinor and quantum spinor fields can be discussed. Thus, by endowing the underlying spacetime with an arbitrary bilinear form with an antisymmetric part in addition to a symmetric spacetime metric, quantum algebraic spinor fields and deformed bilinear covariants can be constructed. They are thus compared to the classical (non quantum) ones. Classes of quantum spinor fields classes are introduced and compared with Lounesto's spinor field classification. A physical interpretation of the deformed parts and the underlying Z-grading is proposed. The existence of an arbitrary bilinear form endowing the spacetime already has been explored in the literature in the context of quantum gravity [S. W. Hawking, The unpredictability of quantum gravity, Commun. Math. Phys. 87, 395 (1982)]. Here, it is shown further to play a prominent role in the structure of Dirac, Weyl, and Majorana spinor fields, besides the most general flagpoles and flag-dipoles. We introduce a new duality between the standard and the quantum spinor fields, by showing that when Clifford algebras over vector spaces endowed with an arbitrary bilinear form are taken into account, a mixture among the classes does occur. Consequently, novel features regarding the spinor fields can be derived.

  6. Resonances in Coupled πK-ηK Scattering from Quantum Chromodynamics

    SciTech Connect (OSTI)

    Dudek, Jozef J.; Edwards, Robert G.; Thomas, Christopher E.; Wilson, David J.

    2014-10-01

    Using first-principles calculation within Quantum Chromodynamics, we are able to reproduce the pattern of experimental strange resonances which appear as complex singularities within coupled πK, ηK scattering amplitudes. We make use of numerical computation within the lattice discretized approach to QCD, extracting the energy dependence of scattering amplitudes through their relation- ship to the discrete spectrum of the theory in a finite-volume, which we map out in unprecedented detail.

  7. On the crystal energy and structure of A{sub 2}Ti{sub n}O{sub 2n+1} (A=Li, Na, K) titanates by DFT calculations and neutron diffraction

    SciTech Connect (OSTI)

    Catti, Michele; Pinus, Ilya; Scherillo, Antonella

    2013-09-15

    First-principles quantum-mechanical calculations (CRYSTAL09 code, B3LYP functional) were performed on alkali titanates A{sub 2}Ti{sub n}O{sub 2n+1} with layered structure (n=3,4,6). Monoclinic structural types with unshifted (P2{sub 1}/m) and with shifted (C2/m) layers were considered. Crystal energies and full structural details were obtained for all Li, Na, and K phases. Neutron diffraction data were collected on powder samples of P2{sub 1}/m-Li{sub 2}Ti{sub 3}O{sub 7} (a=9.3146(3), b=3.7522(1), c=7.5447(3) Å, β=97.611(4)°) and C2/m-K{sub 2}Ti{sub 4}O{sub 9} (a=18.2578(8), b=3.79160(9), c=12.0242(4) Å, β=106.459(4)°) and their structures were Rietveld-refined. Computed energies show the P2{sub 1}/m arrangement as favoured over the C2/m one for n=3, and the opposite holds for n=6. In the n=4 case the P2{sub 1}/m configuration is predicted to be more stable for Li and Na, and the C2/m one for K titanates. Analysis of Li–O and K–O crystal-chemical environments from experiment and theory shows that the alkali atom bonding is stabilized/destabilized in the different phases consistently with the energy trend. - Graphical abstract: Display Omitted - Highlights: • The P2{sub 1}/m structure-type is found to be more stable for A{sub 2}Ti{sub 3}O{sub 7} layer titanates. • The C2/m structure-type is found to be more stable for A{sub 2}Ti{sub 6}O{sub 13} layer titanates. • Tetratitanates are predicted to prefer the P2{sub 1}/m (Li and Na) or C2/m (K) structure. • Li–O and K–O bond distances follow a trend consistent with computed phase energies.

  8. Synthesis of cadmium telluride quantum wires and the similarity of their band gaps to those of equidiameter cadmium telluride quantum dots

    SciTech Connect (OSTI)

    Wang, Lin-Wang; Sun, Jianwei; Wang, Lin-Wang; Buhro, William E.

    2008-07-11

    High-quality colloidal CdTe quantum wires having purposefully controlled diameters in the range of 5-11 nm are grown by the solution-liquid-solid (SLS) method, using Bi-nanoparticle catalysts, cadmium octadecylphosphonate and trioctylphosphine telluride as precursors, and a TOPO solvent. The wires adopt the wurtzite structure, and grow along the [002] direction (parallel to the c axis). The size dependence of the band gaps in the wires are determined from the absorption spectra, and compared to the experimental results for high-quality CdTe quantum dots. In contrast to the predictions of an effective-mass approximation, particle-in-a-box model, and previous experimental results from CdSe and InP dot-wire comparisons, the band gaps of CdTe dots and wires of like diameter are found to be experimentally indistinguishable. The present results are analyzed using density functional theory under the local-density approximation by implementing a charge-patching method. The higher-level theoretical analysis finds the general existence of a threshold diameter, above which dot and wire band gaps converge. The origin and magnitude of this threshold diameter is discussed.

  9. Foundations of nonlinear gyrokinetic theory

    SciTech Connect (OSTI)

    Brizard, A. J.; Hahm, T. S.

    2007-04-15

    Nonlinear gyrokinetic equations play a fundamental role in our understanding of the long-time behavior of strongly magnetized plasmas. The foundations of modern nonlinear gyrokinetic theory are based on three pillars: (i) a gyrokinetic Vlasov equation written in terms of a gyrocenter Hamiltonian with quadratic low-frequency ponderomotivelike terms, (ii) a set of gyrokinetic Maxwell (Poisson-Ampere) equations written in terms of the gyrocenter Vlasov distribution that contain low-frequency polarization (Poisson) and magnetization (Ampere) terms, and (iii) an exact energy conservation law for the gyrokinetic Vlasov-Maxwell equations that includes all the relevant linear and nonlinear coupling terms. The foundations of nonlinear gyrokinetic theory are reviewed with an emphasis on rigorous application of Lagrangian and Hamiltonian Lie-transform perturbation methods in the variational derivation of nonlinear gyrokinetic Vlasov-Maxwell equations. The physical motivations and applications of the nonlinear gyrokinetic equations that describe the turbulent evolution of low-frequency electromagnetic fluctuations in a nonuniform magnetized plasmas with arbitrary magnetic geometry are discussed.

  10. A comparison of numerical simulations and analytical theory of...

    Office of Scientific and Technical Information (OSTI)

    English Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CAPTURE; CHIRALITY; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; COUPLING; CRYSTALS; DIPOLES;...

  11. How state preparation can affect a quantum experiment: Quantum process tomography for open systems

    SciTech Connect (OSTI)

    Kuah, Aik-meng; Modi, Kavan; Rodriguez-Rosario, Cesar A.; Sudarshan, E. C. G. [Center for Complex Quantum Systems, University of Texas at Austin, Austin, Texas 78712 (United States)

    2007-10-15

    We study the effects of the preparation of input states in a quantum tomography experiment. We show that maps arising from a quantum process tomography experiment (called process maps) differ from the well-known dynamical maps. The difference between the two is due to the preparation procedure that is necessary for any quantum experiment. We study two preparation procedures: stochastic preparation and preparation by measurements. The stochastic preparation procedure yields process maps that are linear, while the preparations using von Neumann measurements lead to nonlinear processes and can only be consistently described by a bilinear process map. A process tomography recipe is derived for preparation by measurement for qubits. The difference between the two methods is analyzed in terms of a quantum process tomography experiment. A verification protocol is proposed to differentiate between linear processes and bilinear processes. We also emphasize that the preparation procedure will have a nontrivial effect for any quantum experiment in which the system of interest interacts with its environment.

  12. A new quasidilaton theory of massive gravity (Journal Article...

    Office of Scientific and Technical Information (OSTI)

    A new quasidilaton theory of massive gravity Citation Details In-Document Search Title: A new quasidilaton theory of massive gravity We present a new quasidilaton theory of...

  13. Electron states in semiconductor quantum dots

    SciTech Connect (OSTI)

    Dhayal, Suman S.; Ramaniah, Lavanya M.; Ruda, Harry E.; Nair, Selvakumar V.

    2014-11-28

    In this work, the electronic structures of quantum dots (QDs) of nine direct band gap semiconductor materials belonging to the group II-VI and III-V families are investigated, within the empirical tight-binding framework, in the effective bond orbital model. This methodology is shown to accurately describe these systems, yielding, at the same time, qualitative insights into their electronic properties. Various features of the bulk band structure such as band-gaps, band curvature, and band widths around symmetry points affect the quantum confinement of electrons and holes. These effects are identified and quantified. A comparison with experimental data yields good agreement with the calculations. These theoretical results would help quantify the optical response of QDs of these materials and provide useful input for applications.

  14. Trace anomaly on a quantum spacetime manifold

    SciTech Connect (OSTI)

    Spallucci, Euro; Smailagic, Anais; Nicolini, Piero

    2006-04-15

    In this paper we investigate the trace anomaly in a space-time where single events are delocalized as a consequence of short distance quantum coordinate fluctuations. We obtain a modified form of heat kernel asymptotic expansion which does not suffer from short distance divergences. Calculation of the trace anomaly is performed using an IR regulator in order to circumvent the absence of UV infinities. The explicit form of the trace anomaly is presented and the corresponding 2D Polyakov effective action and energy-momentum tensor are obtained. The vacuum expectation value of the energy-momentum tensor in the Boulware, Hartle-Hawking and Unruh vacua is explicitly calculated in a rt section of a recently found, noncommutative inspired, Schwarzschild-like solution of the Einstein equations. The standard short distance divergences in the vacuum expectation values are regularized in agreement with the absence of UV infinities removed by quantum coordinate fluctuations.

  15. Energy concentration in composite quantum systems

    SciTech Connect (OSTI)

    Kurcz, Andreas; Beige, Almut; Capolupo, Antonio; Vitiello, Giuseppe; Del Giudice, Emilio

    2010-06-15

    The spontaneous emission of photons from optical cavities and from trapped atoms has been studied extensively in the framework of quantum optics. Theoretical predictions based on the rotating wave approximation (RWA) are, in general, in very good agreement with experimental findings. However, current experiments aim at combining better and better cavities with large numbers of tightly confined atoms. Here we predict an energy concentrating mechanism in the behavior of such a composite quantum system which cannot be described by the RWA. Its result is the continuous leakage of photons through the cavity mirrors, even in the absence of external driving. We conclude with a discussion of the predicted phenomenon in the context of thermodynamics.

  16. The Quantum Energy Density: Improved E

    SciTech Connect (OSTI)

    Krogel, Jaron; Yu, Min; Kim, Jeongnim; Ceperley, David M.

    2013-01-01

    We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, dened in terms of Hamiltonian components and density operators, returns the correct Hamiltonian when integrated over a volume containing a cluster of particles. This property is demonstrated for a helium-neon \\gas," showing that atomic energies obtained from the energy density correspond to eigenvalues of isolated systems. The formation energies of defects or interfaces are typically calculated as total energy dierences. Using a model of delta-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more eciently with the energy density, since the region of interest is small. We also demonstrate how the energy density correctly transitions to the bulk limit away from the interface where the correct energy is obtainable from a separate total energy calculation.

  17. Quantum Monte Carlo by message passing

    SciTech Connect (OSTI)

    Bonca, J.; Gubernatis, J.E.

    1993-01-01

    We summarize results of quantum Monte Carlo simulations of the degenerate single-impurity Anderson model using the impurity algorithm of Hirsch and Fye. Using methods of Bayesian statistical inference, coupled with the principle of maximum entropy, we extracted the single-particle spectral density from the imaginary-time Green's function. The variations of resulting spectral densities with model parameters agree qualitatively with the spectral densities predicted by NCA calculations. All the simulations were performed on a cluster of 16 IBM R6000/560 workstations under the control of the message-passing software PVM. We described the trivial parallelization of our quantum Monte Carlo code both for the cluster and the CM-5 computer. Other issues for effective parallelization of the impurity algorithm are also discussed.

  18. Quantum Monte Carlo by message passing

    SciTech Connect (OSTI)

    Bonca, J.; Gubernatis, J.E.

    1993-05-01

    We summarize results of quantum Monte Carlo simulations of the degenerate single-impurity Anderson model using the impurity algorithm of Hirsch and Fye. Using methods of Bayesian statistical inference, coupled with the principle of maximum entropy, we extracted the single-particle spectral density from the imaginary-time Green`s function. The variations of resulting spectral densities with model parameters agree qualitatively with the spectral densities predicted by NCA calculations. All the simulations were performed on a cluster of 16 IBM R6000/560 workstations under the control of the message-passing software PVM. We described the trivial parallelization of our quantum Monte Carlo code both for the cluster and the CM-5 computer. Other issues for effective parallelization of the impurity algorithm are also discussed.

  19. Geometric spin manipulation in semiconductor quantum dots

    SciTech Connect (OSTI)

    Prabhakar, Sanjay Melnik, Roderick; Inomata, Akira

    2014-04-07

    We propose a method to flip the spin completely by an adiabatic transport of quantum dots. We show that it is possible to flip the spin by inducing a geometric phase on the spin state of a quantum dot. We estimate the geometric spin flip time (approximately 2 ps) which turned out to be much shorter than the experimentally reported decoherence time (approximately 100 ns) that would provide an alternative means of fliping the spin before reaching decoherence. It is important that both the Rashba coupling and the Dresselhaus coupling are present for inducing a phase necessary for spin flip. If one of them is absent, the induced phase is trivial and irrelevant for spin-flip.

  20. Quantum gravity effects in the Kerr spacetime

    SciTech Connect (OSTI)

    Reuter, M.; Tuiran, E.

    2011-02-15

    We analyze the impact of the leading quantum gravity effects on the properties of black holes with nonzero angular momentum by performing a suitable renormalization group improvement of the classical Kerr metric within quantum Einstein gravity. In particular, we explore the structure of the horizons, the ergosphere, and the static limit surfaces as well as the phase space available for the Penrose process. The positivity properties of the effective vacuum energy-momentum tensor are also discussed and the 'dressing' of the black hole's mass and angular momentum are investigated by computing the corresponding Komar integrals. The pertinent Smarr formula turns out to retain its classical form. As for their thermodynamical properties, a modified first law of black-hole thermodynamics is found to be satisfied by the improved black holes (to second order in the angular momentum); the corresponding Bekenstein-Hawking temperature is not proportional to the surface gravity.