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  1. 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.

  2. Quantum Field Theory & Gravity

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    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

  3. 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

  4. Quantum Dots: Theory

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    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.

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

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    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 HO·Cl{sup −} and HO·H{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.

  6. 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: ...

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

    Office of Scientific and Technical Information (OSTI)

    EQUATIONS; QUANTUM FIELD THEORY; RELATIVISTIC RANGE; RENORMALIZATION; SIMULATION; SINGULARITY; SPECTRAL FUNCTIONS; VERTEX FUNCTIONS ENERGY RANGE; EQUATIONS; FIELD THEORIES; ...

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

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    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.

  9. Quantum simulation of quantum field theory using continuous variables

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    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 bosonic 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.

  10. 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

  11. MiniDFT

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    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

  12. 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

  13. 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.

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

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    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.

  15. Travel Funding for Quantum Theory and Symmetries 6

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    Das, Sumit R.; Shapere, Alfred D.

    2009-07-01

    This is the proceedings volume of the 6th International Symposium on Quantum Theory and Symmetries (QTS6), held in Lexington KY, 20-25 July 2009.

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

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    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.

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

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    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

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    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. Ultracold Atoms: How Quantum Field Theory Invaded Atomic Physics

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    Ultracold Atoms: How Quantum Field Theory Invaded Atomic Physics Eric Braaten Ohio State University May 6, 2015 4:00 p.m. (coffee @ 3:30) The development of the technology for trapping atoms and cooling them to ultralow temperatures gave birth to a new subfield of atomic physics. It also led to the introduction of new theoretical methods into atomic physics, I n particular quantum field theory (QFT). Methods of QFT developed in high energy physics have proved to be very useful in ultracold atom

  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 Δ{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 Δ{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. 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 (α) of Hartree-Fock exchange ranging from α = 0 to α = 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.

  5. Quantum tomography meets dynamical systems and bifurcations theory

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    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.

  6. 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.

  7. PPPL researchers combine quantum mechanics and Einstein's theory of

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    special relativity to clear up puzzles in plasma physics | Princeton Plasma Physics Lab researchers combine quantum mechanics and Einstein's theory of special relativity to clear up puzzles in plasma physics By John Greenwald July 29, 2016 Tweet Widget Google Plus One Share on Facebook Graduate student Yuan Shi (Photo by Elle Starkman/Office of Communications) Graduate student Yuan Shi Gallery: Sketch of a pulsar, center, in binary star system (Photo credit: NASA Goddard Space Flight Center)

  8. PPPL researchers combine quantum mechanics and Einstein's theory of

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    special relativity to clear up puzzles in plasma physics | Princeton Plasma Physics Lab researchers combine quantum mechanics and Einstein's theory of special relativity to clear up puzzles in plasma physics By John Greenwald July 29, 2016 Tweet Widget Google Plus One Share on Facebook Graduate student Yuan Shi (Photo by Elle Starkman/Office of Communications) Graduate student Yuan Shi Gallery: Sketch of a pulsar, center, in binary star system (Photo credit: NASA Goddard Space Flight Center)

  9. Quantum Monte Carlo Calculations in Nuclear Theory | Argonne Leadership

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    Computing Facility Blue Gene/Q scaling This figure shows Blue Gene/Q scaling with respect to increasing number of nodes for calculations of the first isospin-1 state of $^{12}$C. The good multinode scaling is a result of the ADLB library. Quantum Monte Carlo Calculations in Nuclear Theory PI Name: Steven Pieper PI Email: spieper@anl.gov Institution: Argonne National Laboratory Allocation Program: ESP Year: 2015 Research Domain: Physics Tier 2 Code Development Project Numerical

  10. 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.

  11. Multi-time wave functions for quantum field theory

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    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.

  12. 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

  13. Ab Initio Hamiltonian Approach to Light-front Quantum Field Theory |

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    Argonne Leadership Computing Facility Hamiltonian Approach to Light-front Quantum Field Theory Authors: Vary, J.P. Quantum Field Theory is now well recognized as a powerful tool not only in Particle Physics but also in Nuclear Physics, Condensed Matter Physics, Solid State Physics and even in Mathematics. In this book some current applications of Quantum Field Theory to those areas of modern physics and mathematics are collected, in order to offer a deeper understanding of known facts and

  14. 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.

  15. 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

  16. 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.

  17. 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.

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

    Office of Scientific and Technical Information (OSTI)

    channel the system's wave function between two given states ... Using a generic three-level scheme for the quantum system, we demonstrate the applicability of our approach and identify ...

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

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    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.

  20. 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.}

  1. Deformed special relativity as an effective theory of measurements on quantum gravitational backgrounds

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    Aloisio, R.; Grillo, A.; Galante, A.; Liberati, S.; Luzio, E.; Mendez, F.

    2006-02-15

    In this article we elaborate on a recently proposed interpretation of deformed special relativity (DSR) as an effective measurement theory in the presence of non-negligible (albeit small) quantum gravitational fluctuations. We provide several heuristic arguments to explain how such a new theory can emerge and discuss the possible observational consequences of this framework. Given that our discussion considers leading order corrections to the standard dispersion relations, our results apply to a very wide class of possible modifications of special relativity.

  2. 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.

  3. 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.

  4. 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.

  5. Quantum field theory in spaces with closed time-like curves. [Gott space

    SciTech Connect (OSTI)

    Boulware, D.G.

    1992-01-01

    Gott spacetime has closed timelike curves, but no locally anomalous stress-energy. A complete orthonormal set of eigenfunctions of the wave operator is found in the special case of a spacetime in which the total deficit angle is 27[pi]. A scalar quantum field theory is constructed using these eigenfunctions. The resultant interacting quantum field theory is not unitary because the field operators can create real, on-shell, particles in the acausal region. These particles propagate for finite proper time accumulating an arbitrary phase before being annihilated at the same spacetime point as that at which they were created. As a result, the effective potential within the acausal region is complex, and probability is not conserved. The stress tensor of the scalar field is evaluated in the neighborhood of the Cauchy horizon; in the case of a sufficiently small Compton wavelength of the field, the stress tensor is regular and cannot prevent the formation of the Cauchy horizon.

  6. Quantum field theory in spaces with closed time-like curves

    SciTech Connect (OSTI)

    Boulware, D.G.

    1992-12-31

    Gott spacetime has closed timelike curves, but no locally anomalous stress-energy. A complete orthonormal set of eigenfunctions of the wave operator is found in the special case of a spacetime in which the total deficit angle is 27{pi}. A scalar quantum field theory is constructed using these eigenfunctions. The resultant interacting quantum field theory is not unitary because the field operators can create real, on-shell, particles in the acausal region. These particles propagate for finite proper time accumulating an arbitrary phase before being annihilated at the same spacetime point as that at which they were created. As a result, the effective potential within the acausal region is complex, and probability is not conserved. The stress tensor of the scalar field is evaluated in the neighborhood of the Cauchy horizon; in the case of a sufficiently small Compton wavelength of the field, the stress tensor is regular and cannot prevent the formation of the Cauchy horizon.

  7. What is behind small deviations of quantum mechanics theory from experiments? Observer's mathematics point of view

    SciTech Connect (OSTI)

    Khots, Boris; Khots, Dmitriy

    2014-12-10

    Certain results that have been predicted by Quantum Mechanics (QM) theory are not always supported by experiments. This defines a deep crisis in contemporary physics and, in particular, quantum mechanics. We believe that, in fact, the mathematical apparatus employed within today's physics is a possible reason. In particular, we consider the concept of infinity that exists in today's mathematics as the root cause of this problem. We have created Observer's Mathematics that offers an alternative to contemporary mathematics. This paper is an attempt to relay how Observer's Mathematics may explain some of the contradictions in QM theory results. We consider the Hamiltonian Mechanics, Newton equation, Schrodinger equation, two slit interference, wave-particle duality for single photons, uncertainty principle, Dirac equations for free electron in a setting of arithmetic, algebra, and topology provided by Observer's Mathematics (see www.mathrelativity.com). Certain results and communications pertaining to solution of these problems are provided.

  8. 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.

  9. 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.

  10. Quantum theory as a description of robust experiments: Derivation of the Pauli equation

    SciTech Connect (OSTI)

    De Raedt, Hans; Katsnelson, Mikhail I.; Donker, Hylke C.; Michielsen, Kristel

    2015-08-15

    It is shown that the Pauli equation and the concept of spin naturally emerge from logical inference applied to experiments on a charged particle under the conditions that (i) space is homogeneous (ii) the observed events are logically independent, and (iii) the observed frequency distributions are robust with respect to small changes in the conditions under which the experiment is carried out. The derivation does not take recourse to concepts of quantum theory and is based on the same principles which have already been shown to lead to e.g. the Schrödinger equation and the probability distributions of pairs of particles in the singlet or triplet state. Application to Stern–Gerlach experiments with chargeless, magnetic particles, provides additional support for the thesis that quantum theory follows from logical inference applied to a well-defined class of experiments. - Highlights: • The Pauli equation is obtained through logical inference applied to robust experiments on a charged particle. • The concept of spin appears as an inference resulting from the treatment of two-valued data. • The same reasoning yields the quantum theoretical description of neutral magnetic particles. • Logical inference provides a framework to establish a bridge between objective knowledge gathered through experiments and their description in terms of concepts.

  11. 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.

  12. Nonlinear eigenvalue problems in Density Functional Theory calculations

    SciTech Connect (OSTI)

    Fattebert, J

    2009-08-28

    Developed in the 1960's by W. Kohn and coauthors, Density Functional Theory (DFT) is a very popular quantum model for First-Principles simulations in chemistry and material sciences. It allows calculations of systems made of hundreds of atoms. Indeed DFT reduces the 3N-dimensional Schroedinger electronic structure problem to the search for a ground state electronic density in 3D. In practice it leads to the search for N electronic wave functions solutions of an energy minimization problem in 3D, or equivalently the solution of an eigenvalue problem with a non-linear operator.

  13. 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.

  14. 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.

  15. 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.

  16. Extreme Scale Quantum Chemistry with Sparse Eigensolvers and

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

    Parameterization | Argonne Leadership Computing Facility Extreme Scale Quantum Chemistry with Sparse Eigensolvers and Parameterization Event Sponsor: Argonne Leadership Computing Facility Seminar Start Date: Sep 15 2016 - 11:00am Building/Room: Building 240/Room 4301 Location: Argonne National Laboratory Speaker(s): Murat Keçeli Speaker(s) Title: Argonne National Laboratory, CSE Host: Alvaro Vazquez Mayagoitia Hartree-Fock (HF), density functional theory (DFT) and their parameterized

  17. 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.

  18. An Efficient Implementation of Multiscale Simulation Software PNP-cDFT

    SciTech Connect (OSTI)

    Meng, Da; Lin, Guang; Sushko, Maria L.

    2012-07-23

    An efficient implementation of PNP-cDFT, a multiscale method for computing the chemical potentials of charged species is designed and evaluated. Spatial decomposition of the multi particle system is employed in the parallelization of classical density functional theory (cDFT) algorithm. Furthermore, a truncated strategy is used to reduce the computational complexity of cDFT algorithm. The simulation results show that the parallel implementation has close to linear scalability in parallel computing environments for both 1D and 3D systems. It also shows that the truncated versions of cDFT improve the efficiency of the methods substantially.

  19. 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

  20. Using DFT Methods to Study Activators in Optical Materials

    SciTech Connect (OSTI)

    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. 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.

  1. Long-range corrected density functional theory with linearly-scaled HF exchange

    SciTech Connect (OSTI)

    Song, Jong-Won; Hirao, Kimihiko

    2015-12-31

    Long-range corrected density functional theory (LC-DFT) attracts many chemists’ attentions as a quantum chemical method to be applied to large molecular system and its property calculations. However, the expensive time cost to evaluate the long-range HF exchange is a big obstacle to be overcome to be applied to the large molecular systems and the solid state materials. Upon this problem, we propose a linear-scaling method of the HF exchange integration, in particular, for the LC-DFT hybrid functional.

  2. 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.

  3. 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.

  4. 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.

  5. 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}

  6. 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.

  7. 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...

  8. 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

  9. 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.

  10. 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.

  11. cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena

    Energy Science and Technology Software Center (OSTI)

    2015-12-01

    The approach is based on classical Density Functional Theory ((cDFT) coupled with the Poisson-Nernst-Planck (PNP) transport kinetics model and quantum mechanical description of short-range interaction and elementary transport processes. The model we proposed and implemented is fully atomistic, taking into account pairwise short-range and manybody long-range interactions. But in contrast to standard molecular dynamics (MD) simulations, where long-range manybody interactions are evaluated as a sum of pair-wise atom-atom contributions, we include them analytically based onmore » wellestablished theories of electrostatic and excluded volume interactions in multicomponent systems. This feature of the PNP/cDFT approach allows us to reach well beyond the length-scales accessible to MD simulations, while retaining the essential physics of interatomic interactions from first principles and in a parameter-free fashion.« less

  12. cDF Theory Software for mesoscopic modeling of equilibrium and transport phenomena

    SciTech Connect (OSTI)

    2015-12-01

    The approach is based on classical Density Functional Theory ((cDFT) coupled with the Poisson-Nernst-Planck (PNP) transport kinetics model and quantum mechanical description of short-range interaction and elementary transport processes. The model we proposed and implemented is fully atomistic, taking into account pairwise short-range and manybody long-range interactions. But in contrast to standard molecular dynamics (MD) simulations, where long-range manybody interactions are evaluated as a sum of pair-wise atom-atom contributions, we include them analytically based on wellestablished theories of electrostatic and excluded volume interactions in multicomponent systems. This feature of the PNP/cDFT approach allows us to reach well beyond the length-scales accessible to MD simulations, while retaining the essential physics of interatomic interactions from first principles and in a parameter-free fashion.

  13. 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

  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. 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.

  16. 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.

  17. A practical guide to density matrix embedding theory in quantum chemistry

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

    Wouters, Sebastian; Jimenez-Hoyos, Carlos A.; Sun, Qiming; Chan, Garnet K.-L.

    2016-05-09

    Density matrix embedding theory (DMET) (Knizia, G.; Chan, G. K.-L. Phys. Rev. Lett. 2012, 109, 186404) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In this work, we give a practically oriented and explicit description of the numerical and theoretical formulation of DMET. We also describe in detail how to perform self-consistent DMET optimizations. Furthermore, we explore different embedding strategies with and without a self-consistency condition in hydrogen rings, beryllium rings, and a sample SN2 reaction.

  18. 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

  19. Density functional theory and conductivity studies of boron-based...

    Office of Scientific and Technical Information (OSTI)

    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 ...

  20. 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.

  1. 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.

  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. Quantum Field Theory & Gravity

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

    What is the final state of complete gravitational collapse? What happens at the event horizon? What is dark energy? How did the universe begin? What is its large scale structure ...

  4. DFT investigation on the electronic structure of Faujasite

    SciTech Connect (OSTI)

    Popeneciu, Horea; Calborean, Adrian; Tudoran, Cristian; Buimaga-Iarinca, Luiza

    2013-11-13

    We report here first-principle pseudopotential DFT calculations to investigate relevant aspects of the electronic structure of zeolites based FAU. Fundamental molecular issues of the band-gap and electronic population analysis were reviewed under GGA/RPBE level of theory, corroborated with a DZP basis set and Troullier-Martins norm conserving pseudo-potentials. The atom-projected density of states and the analysis of HOMO-LUMO frontier orbitals at Gamma point were performed. Their electronic transfers are discussed through the alignment and relative positions of orbitals in order to determine the way that the molecule interacts with adsorbed molecules and other practical applications. Mulliken population analysis was employed for describing atomic charge distribution in the chosen systems.

  5. Study of reactive collisions between electrons and molecular cations using multichannel quantum defect theory: Application to HD{sup +} and BeH{sup +}

    SciTech Connect (OSTI)

    Pop, N. Ilie, S.; Motapon, O.; Epée, M. D. Epée; Niyonzima, S.; Mezei, J. Zs.; Chakrabarti, K.; Schneider, I. F.

    2014-11-24

    The present work is aimed at performing the computation of cross sections and Maxwell rate coefficients in the framework of the stepwise version of the Multichannel Quantum Defect Theory (MQDT). Cross sections and rate coefficients suitable for the modelling of the kinetics of HD{sup +} and BeH{sup +} in fusion plasmas and in the stellar atmospheres are presented and discussed. A very good agreement is found between our results for rotational transitions for HD{sup +} and other computations, as well as with experiment.

  6. 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.

  7. Non-covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo

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

    | Argonne Leadership Computing Facility DFT A snapshot of a liquid water simulation performed with DFT, and a box including 64 molecules. By performing benchmark QMC calculations on snapshots of this type, researchers are able to ascertain DFT errors. Credit: Dario Alfè, University College London Non-covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo PI Name: Dario Alfè PI Email: d.alfe@ucl.ac.uk Institution: University College London Allocation Program: INCITE

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

    SciTech Connect (OSTI)

    Shimojo, Fuyuki; Hattori, Shinnosuke; Department of Physics, Kumamoto University, Kumamoto 860-8555 ; Kalia, Rajiv K.; Mou, Weiwei; Nakano, Aiichiro; Nomura, Ken-ichi; Rajak, Pankaj; Vashishta, Priya; Kunaseth, Manaschai; National Nanotechnology Center, Pathumthani 12120 ; Ohmura, Satoshi; Department of Physics, Kumamoto University, Kumamoto 860-8555; Department of Physics, Kyoto University, Kyoto 606-8502 ; Shimamura, Kohei; Department of Physics, Kumamoto University, Kumamoto 860-8555; Department of Applied Quantum Physics and Nuclear Engineering, Kyushu University, Fukuoka 819-0395

    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

  9. 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.

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

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

    Session 1: Cutting Edge Methodologies (beyond Current DFT) Moderator: Shengbai Zhang (RPI REL) Topics to be addressed: Benchmarking state-of-the-art approaches, accurate energy ...

  11. 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.

  12. [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.

  13. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

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

    Ganesh, P.; Kim, Jeongnim; Park, Changwon; Yoon, Mina; Reboredo, Fernando A.; Kent, Paul R. C.

    2014-11-03

    In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based onmore » point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.« less

  14. Quantum optics. Gravity meets quantum physics

    SciTech Connect (OSTI)

    Adams, Bernhard W.

    2015-02-27

    Albert Einstein’s general theory of relativity is a classical formulation but a quantum mechanical description of gravitational forces is needed, not only to investigate the coupling of classical and quantum systems but simply to give a more complete description of our physical surroundings. In this issue of Nature Photonics, Wen-Te Liao and Sven Ahrens reveal a link between quantum and gravitational physics. They propose that in the quantum-optical effect of superradiance, the world line of electromagnetic radiation is changed by the presence of a gravitational field.

  15. 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.

  16. Quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be with meson-exchange currents derived from chiral effective field theory

    SciTech Connect (OSTI)

    Pastore, S.; Wiringa, Robert B.; Pieper, Steven C.; Schiavilla, Rocco

    2014-08-01

    We report quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be. The realistic Argonne $v_{18}$ two-nucleon and Illinois-7 three-nucleon potentials are used to generate the ground state and nine excited states, with energies that are in excellent agreement with experiment. A dozen $M1$ and eight $E2$ transition matrix elements between these states are then evaluated. The $E2$ matrix elements are computed only in impulse approximation, with those transitions from broad resonant states requiring special treatment. The $M1$ matrix elements include two-body meson-exchange currents derived from chiral effective field theory, which typically contribute 20--30\\% of the total expectation value. Many of the transitions are between isospin-mixed states; the calculations are performed for isospin-pure states and then combined with the empirical mixing coefficients to compare to experiment. In general, we find that transitions between states that have the same dominant spatial symmetry are in decent agreement with experiment, but those transitions between different spatial symmetries are often significantly underpredicted.

  17. 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.

  18. Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation

    SciTech Connect (OSTI)

    Dumez, Jean-Nicolas; Håkansson, Pär; Mamone, Salvatore; Meier, Benno; Stevanato, Gabriele; Hill-Cousins, Joseph T.; Roy, Soumya Singha; Brown, Richard C. D.; Pileio, Giuseppe; Levitt, Malcolm H.

    2015-01-28

    Long-lived nuclear spin states have a relaxation time much longer than the longitudinal relaxation time T{sub 1}. Long-lived states extend significantly the time scales that may be probed with magnetic resonance, with possible applications to transport and binding studies, and to hyperpolarised imaging. Rapidly rotating methyl groups in solution may support a long-lived state, consisting of a population imbalance between states of different spin exchange symmetries. Here, we expand the formalism for describing the behaviour of long-lived nuclear spin states in methyl groups, with special attention to the hyperpolarisation effects observed in {sup 13}CH{sub 3} groups upon rapidly converting a material with low-barrier methyl rotation from the cryogenic solid state to a room-temperature solution [M. Icker and S. Berger, J. Magn. Reson. 219, 1 (2012)]. We analyse the relaxation properties of methyl long-lived states using semi-classical relaxation theory. Numerical simulations are supplemented with a spherical-tensor analysis, which captures the essential properties of methyl long-lived states.

  19. Communication: Embedded fragment stochastic density functional theory

    SciTech Connect (OSTI)

    Neuhauser, Daniel; Baer, Roi; Rabani, Eran

    2014-07-28

    We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the scaling and the simplicity of the stochastic DFT but cures the slow convergence that occurs when weakly coupled subsystems are treated. It overcomes the spurious charge fluctuations that impair the applications of the original stochastic DFT approach. We demonstrate the new approach on a fullerene dimer and on clusters of water molecules and show that the density of states and the total energy can be accurately described with a relatively small number of stochastic orbitals.

  20. 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

  1. Superspace version of BF theories

    SciTech Connect (OSTI)

    Aidaoui, A.; Tahiri, M.

    2012-06-27

    The BF theory is presented in a superspace formalism. This permits us to see that the necessary fields of the quantized theory enlarged with auxiliary fields naturally occur and lead to a BRST-VSUY exact quantum action.

  2. (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.

  3. Non-Covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo

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

    | Argonne Leadership Computing Facility DFT, and a box including 64 molecules. By performing benchmark QMC calculations on snapshots of this type, researchers are able to ascertain DFT errors. Dario Alfè, University College London Non-Covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo PI Name: Dario Alfe PI Email: d.alfe@ucl.ac.uk Institution: University College London Allocation Program: INCITE Allocation Hours at ALCF: 56 Million Year: 2014 Research Domain: Materials

  4. 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

  5. Electronic Structure of Fullerene Acceptors in Organic Bulk-Heterojunctions. A Combined EPR and DFT Study

    SciTech Connect (OSTI)

    Mardis, Kristy L.; Webb, J.; Holloway, Tarita; Niklas, Jens; Poluektov, Oleg G.

    2015-11-16

    Organic photovoltaic (OPV) devices are a promising alternative energy source. Attempts to improve their performance have focused on the optimization of electron-donating polymers, while electron-accepting fullerenes have received less attention. Here, we report an electronic structure study of the widely used soluble fullerene derivatives PC61BM and PC71BM in their singly reduced state, that are generated in the polymer:fullerene blends upon light-induced charge separation. Density functional theory (DFT) calculations characterize the electronic structures of the fullerene radical anions through spin density distributions and magnetic resonance parameters. The good agreement of the calculated magnetic resonance parameters with those determined experimentally by advanced electron paramagnetic resonance (EPR) allows the validation of the DFT calculations. Thus, for the first time, the complete set of magnetic resonance parameters including directions of the principal g-tensor axes were determined. For both molecules, no spin density is present on the PCBM side chain, and the axis of the largest g-value lies along the PCBM molecular axis. While the spin density distribution is largely uniform for PC61BM, it is not evenly distributed for PC71BM.

  6. 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.

  7. 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.

  8. QCD: Quantum Chromodynamics

    ScienceCinema (OSTI)

    Lincoln, Don

    2016-06-28

    The strongest force in the universe is the strong nuclear force and it governs the behavior of quarks and gluons inside protons and neutrons. The name of the theory that governs this force is quantum chromodynamics, or QCD. In this video, Fermilab?s Dr. Don Lincoln explains the intricacies of this dominant component of the Standard Model.

  9. 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.

  10. Electrical double layers and differential capacitance in molten salts from density functional theory

    SciTech Connect (OSTI)

    Frischknecht, Amalie L.; Halligan, Deaglan O.; Parks, Michael L.

    2014-08-05

    Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. In conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.

  11. Electrical double layers and differential capacitance in molten salts from density functional theory

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

    Frischknecht, Amalie L.; Halligan, Deaglan O.; Parks, Michael L.

    2014-08-05

    Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. Inmore » conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.« less

  12. Quantum probabilities from quantum entanglement: experimentally unpacking the Born rule

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

    Harris, Jérémie; Bouchard, Frédéric; Santamato, Enrico; Zurek, Wojciech H.; Boyd, Robert W.; Karimi, Ebrahim

    2016-05-11

    The Born rule, a foundational axiom was used to deduce probabilities of events from wavefunctions, is indispensable in the everyday practice of quantum physics. It is also key in the quest to reconcile the ostensibly inconsistent laws of the quantum and classical realms, as it confers physical significance to reduced density matrices, the essential tools of decoherence theory. Following Bohr's Copenhagen interpretation, textbooks postulate the Born rule outright. But, recent attempts to derive it from other quantum principles have been successful, holding promise for simplifying and clarifying the quantum foundational bedrock. Moreover, a major family of derivations is based onmore » envariance, a recently discovered symmetry of entangled quantum states. Here, we identify and experimentally test three premises central to these envariance-based derivations, thus demonstrating, in the microworld, the symmetries from which the Born rule is derived. Furthermore, we demonstrate envariance in a purely local quantum system, showing its independence from relativistic causality.« less

  13. 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.

  14. 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.

  15. 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.

  16. Quantum memristors

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

    Pfeiffer, P.; Egusquiza, I. L.; Di Ventra, M.; Sanz, M.; Solano, E.

    2016-07-06

    Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantummore » regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. As a result, the proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.« less

  17. 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.

  18. Coordinate time dependence in quantum gravity

    SciTech Connect (OSTI)

    Bojowald, Martin; Singh, Parampreet; Skirzewski, Aureliano

    2004-12-15

    The intuitive classical space-time picture breaks down in quantum gravity, which makes a comparison and the development of semiclassical techniques quite complicated. Using ingredients of the group averaging method to solve constraints one can nevertheless introduce a classical coordinate time into the quantum theory, and use it to investigate the way a semiclassical continuous description emerges from discrete quantum evolution. Applying this technique to test effective classical equations of loop cosmology and their implications for inflation and bounces, we show that the effective semiclassical theory is in good agreement with the quantum description even at short scales.

  19. 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.

  20. 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.

  1. 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.

  2. Nuclear Forces from Lattice Quantum Chromodynamics Martin J....

    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 ...

  3. 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;...

  4. 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.

  5. Quantum Optics

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

    Energy Frontier Research Centers: Solid-State Lighting Science Center for Frontiers of ... Quantum Optics HomeEnergy ResearchEFRCsSolid-State Lighting Science EFRCQuantum Optics ...

  6. Kitaev models based on unitary quantum groupoids

    SciTech Connect (OSTI)

    Chang, Liang

    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.

  7. 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.

  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 Kohn–Sham 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 Kohn–Sham 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. First principles DFT investigation of yttrium-decorated boron-nitride nanotube: Electronic structure and hydrogen storage

    SciTech Connect (OSTI)

    Jain, Richa Naja; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

    2015-06-24

    The electronic structure and hydrogen storage capability of Yttrium-doped BNNTs has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom prefers the hollow site in the center of the hexagonal ring with a binding energy of 0.8048eV. Decorating by Y makes the system half-metallic and magnetic with a magnetic moment of 1.0µ{sub B}. Y decorated Boron-Nitride (8,0) nanotube can adsorb up to five hydrogen molecules whose average binding energy is computed as 0.5044eV. All the hydrogen molecules are adsorbed with an average desorption temperature of 644.708 K. Taking that the Y atoms can be placed only in alternate hexagons, the implied wt% comes out to be 5.31%, a relatively acceptable value for hydrogen storage materials. Thus, this system can serve as potential hydrogen storage medium.

  10. 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

  11. 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.

  12. Boundary conformal field theory and tunneling of edge quasiparticles...

    Office of Scientific and Technical Information (OSTI)

    CONTACTS; ELECTRON CORRELATION; HALL EFFECT; ISING MODEL; QUANTUM FIELD THEORY; TOPOLOGY; TUNNEL EFFECT Word Cloud More Like This Full Text Journal Articles DOI: 10.1016...

  13. DFT+U Study on the Localized Electronic States and Their Potential...

    Office of Scientific and Technical Information (OSTI)

    DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface Citation Details In-Document Search ...

  14. 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.

  15. 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.

  16. Quantum ESPRESSO/PWscf

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

    Quantum ESPRESSOPWscf Quantum ESPRESSOPWscf Description Quantum ESPRESSO is an integrated suite of computer codes for electronic structure calculations and materials modeling at...

  17. Center for Defect Physics in Structural Materials - CDP

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

    LLNL Research Atomic and magnetic interactions treated using ab initio density functional theory (DFT). Quantum Monte Carlo (QMC) calculations of defect structures and energetics...

  18. Search for: All records | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    ... Tennessee 37831 We have applied the many-body ab initio diffusion quantum Monte Carlo ... of materials that are challenging for density functional theory (DFT) approximations. ...

  19. 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.

  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. Prequantum Classical Statistical Field Theory: Fundamentals

    SciTech Connect (OSTI)

    Khrennikov, Andrei

    2011-03-28

    We present fundamentals of a prequantum model with hidden variables of the classical field type. In some sense this is the comeback of classical wave mechanics. Our approach also can be considered as incorporation of quantum mechanics into classical signal theory. All quantum averages (including correlations of entangled systems) can be represented as classical signal averages and correlations.

  2. PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

    SciTech Connect (OSTI)

    Saïl, K. Bassou, G.; Gafour, M. H.; Miloua, F.

    2015-12-15

    Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E{sub gap}, V{sub oc}, and V{sub bi}) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E{sub ex}), the maximal absorption wavelength (λ{sub max}), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.

  3. 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.

  4. Perspective: Fifty years of density-functional theory in chemical physics

    SciTech Connect (OSTI)

    Becke, Axel D.

    2014-05-14

    Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development.

  5. 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

  6. Mid-Infrared Quantum-Dot Quantum Cascade Laser: A Theoretical Feasibility Study

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

    Michael, Stephan; Chow, Weng; Schneider, Hans

    2016-05-13

    In the framework of a microscopic model for intersubband gain from electrically pumped quantum-dot structures we investigate electrically pumped quantum-dots as active material for a mid-infrared quantum cascade laser. Our previous calculations have indicated that these structures could operate with reduced threshold current densities while also achieving a modal gain comparable to that of quantum well active materials. We study the influence of two important quantum-dot material parameters, here, namely inhomogeneous broadening and quantum-dot sheet density, on the performance of a proposed quantum cascade laser design. In terms of achieving a positive modal net gain, a high quantum-dot density canmore » compensate for moderately high inhomogeneous broadening, but at a cost of increased threshold current density. By minimizing quantum-dot density with presently achievable inhomogeneous broadening and total losses, significantly lower threshold densities than those reported in quantum-well quantum-cascade lasers are predicted by our theory.« less

  7. 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.

  8. Fermilab | Science | Particle Physics | Theory

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

    Theory Chalkboard / blackboard with Questions for the Universe Theoretical physicists work to explain the way nature works at the smallest and largest levels, from the elementary particles that make up everything around us to the forces that influence the structure of entire galaxies. Physicists have discovered much about the way the universe works. Theorists' interpretation and synthesis of experimental results, research into quantum field theory, recognition of symmetries in nature, and

  9. 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.

  10. Non-hermitian quantum thermodynamics

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

    Gardas, Bartłomiej; Deffner, Sebastian; Saxena, Avadh

    2016-03-22

    Thermodynamics is the phenomenological theory of heat and work. Here we analyze to what extent quantum thermodynamic relations are immune to the underlying mathematical formulation of quantum mechanics. As a main result, we show that the Jarzynski equality holds true for all non-hermitian quantum systems with real spectrum. This equality expresses the second law of thermodynamics for isothermal processes arbitrarily far from equilibrium. In the quasistatic limit however, the second law leads to the Carnot bound which is fulfilled even if some eigenenergies are complex provided they appear in conjugate pairs. Lastly, we propose two setups to test our predictions,more » namely with strongly interacting excitons and photons in a semiconductor microcavity and in the non-hermitian tight-binding model.« less

  11. 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.

  12. Combined Quantum Chemical/Raman Spectroscopic Analyses of Li+ Cation Solvation: Cyclic Carbonate Solvents - Ethylene Carbonate and Propylene Earbonate

    SciTech Connect (OSTI)

    Allen, Joshua L.; Borodin, Oleg; Seo, D. M.; Henderson, Wesley A.

    2014-12-01

    Combined computational/Raman spectroscopic analyses of ethylene carbonate (EC) and propylene carbonate (PC) solvation interactions with lithium salts are reported. It is proposed that previously reported Raman analyses of (EC)n-LiX mixtures have utilized faulty assumptions. In the present studies, density functional theory (DFT) calculations have provided corrections in terms of both the scaling factors for the solvent's Raman band intensity variations and information about band overlap. By accounting for these factors, the solvation numbers obtained from two different EC solvent bands are in excellent agreement with one another. The same analysis for PC, however, was found to be quite challenging. Commercially available PC is a racemic mixture of (S)- and (R)-PC isomers. Based upon the quantum chemistry calculations, each of these solvent isomers may exist as multiple conformers due to a low energy barrier for ring inversion, making deconvolution of the Raman bands daunting and inherently prone to significant error. Thus, Raman spectroscopy is able to accurately determine the extent of the EC...Li+ cation solvation interactions using the provided methodology, but a similar analysis of PC...Li+ cation solvation results in a significant underestimation of the actual solvation numbers.

  13. Quantum cryptography over underground optical fibers

    SciTech Connect (OSTI)

    Hughes, R.J.; Luther, G.G.; Morgan, G.L.; Peterson, C.G.; Simmons, C.

    1996-05-01

    Quantum cryptography is an emerging technology in which two parties may simultaneously generated shared, secret cryptographic key material using the transmission of quantum states of light whose security is based on the inviolability of the laws of quantum mechanics. An adversary can neither successfully tap the key transmissions, nor evade detection, owing to Heisenberg`s uncertainty principle. In this paper the authors describe the theory of quantum cryptography, and the most recent results from their experimental system with which they are generating key material over 14-km of underground optical fiber. These results show that optical-fiber based quantum cryptography could allow secure, real-time key generation over ``open`` multi-km node-to-node optical fiber communications links between secure ``islands.``

  14. Optical Abelian lattice gauge theories

    SciTech Connect (OSTI)

    Tagliacozzo, L.; Celi, A.; Zamora, A.; Lewenstein, M.; ICREA-Institucio Catalana de Recerca i Estudis Avancats, 08010 Barcelona

    2013-03-15

    We discuss a general framework for the realization of a family of Abelian lattice gauge theories, i.e., link models or gauge magnets, in optical lattices. We analyze the properties of these models that make them suitable for quantum simulations. Within this class, we study in detail the phases of a U(1)-invariant lattice gauge theory in 2+1 dimensions, originally proposed by P. Orland. By using exact diagonalization, we extract the low-energy states for small lattices, up to 4 Multiplication-Sign 4. We confirm that the model has two phases, with the confined entangled one characterized by strings wrapping around the whole lattice. We explain how to study larger lattices by using either tensor network techniques or digital quantum simulations with Rydberg atoms loaded in optical lattices, where we discuss in detail a protocol for the preparation of the ground-state. We propose two key experimental tests that can be used as smoking gun of the proper implementation of a gauge theory in optical lattices. These tests consist in verifying the absence of spontaneous (gauge) symmetry breaking of the ground-state and the presence of charge confinement. We also comment on the relation between standard compact U(1) lattice gauge theory and the model considered in this paper. - Highlights: Black-Right-Pointing-Pointer We study the quantum simulation of dynamical gauge theories in optical lattices. Black-Right-Pointing-Pointer We focus on digital simulation of abelian lattice gauge theory. Black-Right-Pointing-Pointer We rediscover and discuss the puzzling phase diagram of gauge magnets. Black-Right-Pointing-Pointer We detail the protocol for time evolution and ground-state preparation in any phase. Black-Right-Pointing-Pointer We provide two experimental tests to validate gauge theory quantum simulators.

  15. Semiclassical states, effective dynamics, and classical emergence in loop quantum cosmology

    SciTech Connect (OSTI)

    Singh, Parampreet; Vandersloot, Kevin

    2005-10-15

    We construct physical semiclassical states annihilated by the Hamiltonian constraint operator in the framework of loop quantum cosmology as a method of systematically determining the regime and validity of the semiclassical limit of the quantum theory. Our results indicate that the evolution can be effectively described using continuous classical equations of motion with nonperturbative corrections down to near the Planck scale below which the Universe can only be described by the discrete quantum constraint. These results, for the first time, provide concrete evidence of the emergence of classicality in loop quantum cosmology and also clearly demarcate the domain of validity of different effective theories. We prove the validity of modified Friedmann dynamics incorporating discrete quantum geometry effects which can lead to various new phenomenological applications. Furthermore the understanding of semiclassical states allows for a framework for interpreting the quantum wave functions and understanding questions of a semiclassical nature within the quantum theory of loop quantum cosmology.

  16. 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.

  17. 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.

  18. 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 Energy Defense Waste Management Programs Advanced Nuclear

  19. 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.

  20. 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.

  1. 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.

  2. Ab initio and relativistic DFT study of spin–rotation and NMR shielding constants in XF{sub 6} molecules, X = S, Se, Te, Mo, and W

    SciTech Connect (OSTI)

    Ruud, Kenneth; Demissie, Taye B.; Institute of Physical Chemistry, Polish Academy of Sciences, 01-224 Warszawa, Kasprzaka 44 ; Jaszuński, Michał

    2014-05-21

    We present an analysis of the spin–rotation and absolute shielding constants of XF{sub 6} molecules (X = S, Se, Te, Mo, W) based on ab initio coupled cluster and four-component relativistic density-functional theory (DFT) calculations. The results show that the relativistic contributions to the spin–rotation and shielding constants are large both for the heavy elements as well as for the fluorine nuclei. In most cases, incorporating the computed relativistic corrections significantly improves the agreement between our results and the well-established experimental values for the isotropic spin–rotation constants and their anisotropic components. This suggests that also for the other molecules, for which accurate and reliable experimental data are not available, reliable values of spin–rotation and absolute shielding constants were determined combining ab initio and relativistic DFT calculations. For the heavy nuclei, the breakdown of the relationship between the spin–rotation constant and the paramagnetic contribution to the shielding constant, due to relativistic effects, causes a significant error in the total absolute shielding constants.

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

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

    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

  4. Quantum crystallographic charge density of urea

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

    Wall, Michael E.

    2016-07-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  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. 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.

  13. 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

  14. 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,...

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

    SciTech Connect (OSTI)

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

    2015-04-28

    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 as 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.

  16. 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.

    2015-04-28

    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

  17. 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.

  18. 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)

  19. Not Magic...Quantum

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

    Not Magic...Quantum 1663 Los Alamos science and technology magazine Latest Issue:July 2016 past issues All Issues » submit Not Magic...Quantum A nascent commercial quantum computer has arrived at Los Alamos and may solve certain problems with such astonishing speed that it would be like pulling answers out of a hat. July 21, 2016 commercial quantum-computer processor The world's first commercial quantum-computer processor is smaller than a wristwatch and can evaluate more possibilities

  20. [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.

  1. Reliable quantum communication over a quantum relay channel

    SciTech Connect (OSTI)

    Gyongyosi, Laszlo; Imre, Sandor

    2014-12-04

    We show that reliable quantum communication over an unreliable quantum relay channels is possible. The coding scheme combines the results on the superadditivity of quantum channels and the efficient quantum coding approaches.

  2. 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...

  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. 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.

  5. 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.

  6. Quantum Chromodynamics and Nuclear Physics at Extreme Energy Density

    SciTech Connect (OSTI)

    Mueller, B.; Bass, S.A.; Chandrasekharan, S.; Mehen, T.; Springer, R.P.

    2005-11-07

    The report describes research in theoretical quantum chromodynamics, including effective field theories of hadronic interactions, properties of strongly interacting matter at extreme energy density, phenomenology of relativistic heavy ion collisions, and algorithms and numerical simulations of lattice gauge theory and other many-body systems.

  7. 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.

  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. 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.

  10. 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.

  11. Quantum corrections to conductivity under conditions of the integer quantum Hall effect

    SciTech Connect (OSTI)

    Greshnov, A. A.

    2012-06-15

    Quantum corrections to the conductivity of a two-dimensional electron gas under conditions of the integer quantum Hall effect have been studied. It is shown that violation of the one-parameter scaling under conditions of quantizing magnetic fields, {omega}{sub c}{tau} Much-Greater-Than 1, occurs at a level of the perturbation theory. The results of diagrammatic calculation of the quantum correction are in agreement with the numerical dependences of the peaks in the longitudinal conductivity on the effective size of the sample, in contrast to earlier calculations based on the unitary nonlinear {sigma}-model. Due to this, consideration of Landau quantization represents a criterion for correct description of the quantum Hall effect.

  12. In-Situ TEM and DFT Study of Large Cation Transport and Failure Mechanism

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

    In Single SnO2 Nanowire - Joint Center for Energy Storage Research July 18, 2013, Research Highlights In-Situ TEM and DFT Study of Large Cation Transport and Failure Mechanism In Single SnO2 Nanowire (Top)Captured in-situ TEM movie frame showing the pristine SnO2 nanowire, displacement reaction upon Na insertion leads to two phases materials and the corresponding electron diffraction pattern. Upon desodiation, pore forms, leading to high impedence of the electrode. (Bottom) High resolution

  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. 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}

  15. 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)

  16. Lorentz violating supersymmetric quantum electrodynamics

    SciTech Connect (OSTI)

    Bolokhov, Pavel A.; Groot Nibbelink, Stefan; Pospelov, Maxim

    2005-07-01

    The theory of supersymmetric quantum electrodynamics is extended by interactions with external vector and tensor backgrounds, that are assumed to be generated by some Lorentz-violating (LV) dynamics at an ultraviolet scale perhaps related to the Planck scale. Exact supersymmetry requires that such interactions correspond to LV operators of dimension five or higher, providing a solution to the naturalness problem in the LV sector. We classify all dimension five and six LV operators, analyze their properties at the quantum level and describe observational consequences of LV in this theory. We show that LV operators do not induce destabilizing D-terms, gauge anomaly, and the Chern-Simons term for photons. We calculate the renormalization group evolution of dimension five LV operators and their mixing with dimension three LV operators, controlled by the scale of the soft-breaking masses. Dimension five LV operators are constrained by low-energy precision measurements at 10{sup -10}-10{sup -5} level in units of the inverse Planck scale, while the Planck-scale suppressed dimension six LV operators are allowed by observational data.

  17. 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.

  18. Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients

    SciTech Connect (OSTI)

    Ringholm, Magnus; Ruud, Kenneth; Bast, Radovan; Oggioni, Luca; Ekström, Ulf

    2014-10-07

    We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.

  19. Phonon and magnetic structure in δ-plutonium from density-functional theory

    SciTech Connect (OSTI)

    Söderlind, Per; Zhou, F.; Landa, A.; Klepeis, J. E.

    2015-10-30

    We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure and (ii) the disordered-local-moment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments.

  20. Quantum Universe James Hartle University of California, Santa Barbara

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

    Einstein's Vision and the Quantum Universe James Hartle University of California, Santa Barbara October 21, 2015 4:00 p.m. - Wilson Hall, One West Einstein's theory of gravity -- general relativity --- is important on two major frontiers in physics: The frontier of the very large --- the domain of astrophysics and cosmology. The frontier of the very small --- quantum mechanics and elementary particle physics. Large and small are one at the big bang. We will review some successes of classical

  1. 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}

  2. 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.

  3. 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.

  4. Quantum dense key distribution

    SciTech Connect (OSTI)

    Degiovanni, I.P.; Ruo Berchera, I.; Castelletto, S.; Rastello, M.L.; Bovino, F.A.; Colla, A.M.; Castagnoli, G.

    2004-03-01

    This paper proposes a protocol for quantum dense key distribution. This protocol embeds the benefits of a quantum dense coding and a quantum key distribution and is able to generate shared secret keys four times more efficiently than the Bennet-Brassard 1984 protocol. We hereinafter prove the security of this scheme against individual eavesdropping attacks, and we present preliminary experimental results, showing its feasibility.

  5. 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.

  6. 'Giant' Nanocrystal Quantum Dots

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

    Energy Frontier Research Centers: Solid-State Lighting Science Center for Frontiers of ... 'Giant' Nanocrystal Quantum Dots HomeEnergy ResearchEFRCsSolid-State Lighting Science ...

  7. 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.

  8. Efficient self-consistent quantum transport simulator for quantum...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Efficient self-consistent quantum transport simulator for quantum ... DOE Contract Number: DE-AC04-94AL85000 Resource Type: Journal Article Resource Relation: ...

  9. 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 π 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-π 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.

  10. Progress report on research program in elementary particle theory, 1979-1980. [Univ. of Texas at Austin

    SciTech Connect (OSTI)

    Sudarshan, E.C.G.; Ne'eman, Y.

    1980-01-01

    A qualitative description is given of research in the following areas: particle physics in relativistic astrophysics and cosmology; phenomenology of weak and electromagnetic interactions; strong interaction physics and quark-parton physics; quantum mechanics, quantum field theory, and fundamental problems; and groups, gauges, and grand unified theories. Reports on this work have already been published, or will be, when it is completed. (RWR)

  11. Measurement-only topological quantum computation via anyonic...

    Office of Scientific and Technical Information (OSTI)

    Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANYONS; HALL EFFECT; INTERFEROMETRY; QUANTUM COMPUTERS; QUANTUM MECHANICS; QUANTUM TELEPORTATION; TOPOLOGY; ...

  12. 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).

  13. 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.

  14. 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.

  15. Quantum random number generation

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

    Ma, Xiongfeng; Yuan, Xiao; Cao, Zhu; Zhang, Zhen; Qi, Bing

    2016-06-28

    Here, quantum physics can be exploited to generate true random numbers, which play important roles in many applications, especially in cryptography. Genuine randomness from the measurement of a quantum system reveals the inherent nature of quantumness -- coherence, an important feature that differentiates quantum mechanics from classical physics. The generation of genuine randomness is generally considered impossible with only classical means. Based on the degree of trustworthiness on devices, quantum random number generators (QRNGs) can be grouped into three categories. The first category, practical QRNG, is built on fully trusted and calibrated devices and typically can generate randomness at amore » high speed by properly modeling the devices. The second category is self-testing QRNG, where verifiable randomness can be generated without trusting the actual implementation. The third category, semi-self-testing QRNG, is an intermediate category which provides a tradeoff between the trustworthiness on the device and the random number generation speed.« less

  16. 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

  17. 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.

  18. The quantum Hall effect helicity

    SciTech Connect (OSTI)

    Shrivastava, Keshav N.

    2015-04-16

    The quantum Hall effect in semiconductor heterostructures is explained by two signs in the angular momentum j=l±s and g=(2j+1)/(2l+1) along with the Landau factor (n+1/2). These modifications in the existing theories explain all of the fractional charges. The helicity which is the sign of the product of the linear momentum with the spin p.s plays an important role for the understanding of the data at high magnetic fields. In particular it is found that particles with positive sign in the spin move in one direction and those with negative sign move in another direction which explains the up and down stream motion of the particles.

  19. Unexpected Cancellations in Gravity Theories

    SciTech Connect (OSTI)

    Bern, Z.; Carrasco, J.J.; Forde, D.; Ita, H.; Johansson, H.; /UCLA

    2007-07-13

    Recent computations of scattering amplitudes show that N = 8 supergravity is surprisingly well behaved in the ultraviolet and may even be ultraviolet finite in perturbation theory. The novel cancellations necessary for ultraviolet finiteness first appear at one loop in the guise of the ''no-triangle hypothesis''. We study one-loop amplitudes in pure Einstein gravity and point out the existence of cancellations similar to those found previously in N = 8 supergravity. These cancellations go beyond those found in the one-loop effective action. Using unitarity, this suggests that generic theories of quantum gravity based on the Einstein-Hilbert action may be better behaved in the ultraviolet at higher loops than suggested by naive power counting, though without additional (supersymmetric) cancellations they diverge. We comment on future studies that should be performed to support this proposal.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Spherically symmetric quantum horizons

    SciTech Connect (OSTI)

    Bojowald, Martin; Swiderski, Rafal

    2005-04-15

    Isolated horizon conditions specialized to spherical symmetry can be imposed directly at the quantum level. This answers several questions concerning horizon degrees of freedom, which are seen to be related to orientation, and its fluctuations at the kinematical as well as dynamical level. In particular, in the absence of scalar or fermionic matter the horizon area is an approximate quantum observable. Including different kinds of matter fields allows to probe several aspects of the Hamiltonian constraint of quantum geometry that are important in inhomogeneous situations.

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

    SciTech Connect (OSTI)

    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 quantum 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.

  6. 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.

  7. The promise of quantum simulation

    SciTech Connect (OSTI)

    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.

  8. 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.

  9. Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

    SciTech Connect (OSTI)

    Jia, Weile; Fu, Jiyun; Cao, Zongyan; Wang, Long; Chi, Xuebin; Gao, Weiguo; Wang, Lin-Wang

    2013-10-15

    Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP.

  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. Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

    SciTech Connect (OSTI)

    Feng, Wei; Xu, Luting; Li, Xin-Qi; Fang, Weihai; Yan, YiJing

    2014-07-15

    Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.

  12. 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.

  13. 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...

  14. 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.}

  15. Hamiltonian Light-front Field Theory Within an AdS/QCD Basis

    SciTech Connect (OSTI)

    Vary, J.P.; Honkanen, H.; Li, Jun; Maris, P.; Brodsky, S.J.; Harindranath, A.; de Teramond, G.F.; Sternberg, P.; Ng, E.G.; Yang, C.; /LBL, Berkeley

    2009-12-16

    Non-perturbative Hamiltonian light-front quantum field theory presents opportunities and challenges that bridge particle physics and nuclear physics. Fundamental theories, such as Quantum Chromodynamics (QCD) and Quantum Electrodynamics (QED) offer the promise of great predictive power spanning phenomena on all scales from the microscopic to cosmic scales, but new tools that do not rely exclusively on perturbation theory are required to make connection from one scale to the next. We outline recent theoretical and computational progress to build these bridges and provide illustrative results for nuclear structure and quantum field theory. As our framework we choose light-front gauge and a basis function representation with two-dimensional harmonic oscillator basis for transverse modes that corresponds with eigensolutions of the soft-wall AdS/QCD model obtained from light-front holography.

  16. 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

  17. Interferometric tests of Planckian quantum geometry models

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

    Kwon, Ohkyung; Hogan, Craig J.

    2016-04-19

    The effect of Planck scale quantum geometrical effects on measurements with interferometers is estimated with standard physics, and with a variety of proposed extensions. It is shown that effects are negligible in standard field theory with canonically quantized gravity. Statistical noise levels are estimated in a variety of proposals for nonstandard metric fluctuations, and these alternatives are constrained using upper bounds on stochastic metric fluctuations from LIGO. Idealized models of several interferometer system architectures are used to predict signal noise spectra in a quantum geometry that cannot be described by a fluctuating metric, in which position noise arises from holographicmore » bounds on directional information. Lastly, predictions in this case are shown to be close to current and projected experimental bounds.« less

  18. 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.

  19. Quantum Interactive Dualism: An Alternative to Materialism

    SciTech Connect (OSTI)

    Stapp, Henry P

    2005-06-01

    Materialism rest implicitly upon the general conception of nature promoted by Galileo and Newton during the seventeenth century. It features the causal closure of the physical: The course of physically described events for all time is fixed by laws that refer exclusively to the physically describeable features of nature, and initial conditions on these feature. No reference to subjective thoughts or feeling of human beings enter. That simple conception of nature was found during the first quarter of the twentieth century to be apparently incompatible with the empirical facts. The founders of quantum theory created a new fundamental physical theory, quantum theory, which introduced crucially into the causal structure certain conscious choices made by human agents about how they will act. These conscious human choices are ''free'' in the sense that they are not fixed by the known laws. But they can influence the course of physically described events. Thus the principle of the causal closure of the physical fails. Applications in psycho-neuro-dynamics are described.

  20. 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.

  1. Note on quantum Minkowski space

    SciTech Connect (OSTI)

    Bentalha, Z.; Tahiri, M.

    2008-09-15

    In this work, some interesting details about quantum Minkowski space and quantum Lorentz group structures are revealed. The task is accomplished by generalizing an approach adopted in a previous work where quantum rotation group and quantum Euclidean space structures have been investigated. The generalized method is based on a mapping relating the q-spinors (precisely the tensor product of dotted and undotted fondamental q-spinors) to Minkowski q-vectors. As a result of this mapping, the quantum analog of Minkowski space is constructed (with a definite metric). Also, the matrix representation of the quantum Lorentz group is determined together with its corresponding q-deformed orthogonality relation.

  2. 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.

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

    Office of Scientific and Technical Information (OSTI)

    Department of Physics and Centre for Quantum Information and Quantum Control, University of Toronto, Toronto, Ontario M5S 1A7 (Canada) Publication Date: 2011-03-15 OSTI Identifier: ...

  4. 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.

  5. Theory of Neutron Chain Reactions: Extracts from Volume I, Diffusion and Slowing Down of Neutrons: Chapter I. Elementary Theory of Neutron Diffusion. Chapter II. Second Order Diffusion Theory. Chapter III. Slowing Down of Neutrons

    DOE R&D Accomplishments [OSTI]

    Weinberg, Alvin M.; Noderer, L. C.

    1951-05-15

    The large scale release of nuclear energy in a uranium fission chain reaction involves two essentially distinct physical phenomena. On the one hand there are the individual nuclear processes such as fission, neutron capture, and neutron scattering. These are essentially quantum mechanical in character, and their theory is non-classical. On the other hand, there is the process of diffusion -- in particular, diffusion of neutrons, which is of fundamental importance in a nuclear chain reaction. This process is classical; insofar as the theory of the nuclear chain reaction depends on the theory of neutron diffusion, the mathematical study of chain reactions is an application of classical, not quantum mechanical, techniques.

  6. 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.

  7. 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.

  8. Discontinuous Methods for Accurate, Massively Parallel Quantum...

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

    Investigator for Discontinuous Methods for Accurate, Massively Parallel Quantum Molecular Dynamics. Discontinuous Methods for Accurate, Massively Parallel Quantum...

  9. CDSS: Dr. Hensinger on Quantum Computing

    Broader source: Energy.gov [DOE]

    Dr. Winfried Hensinger – Professor of Quantum Technologies, Ion Quantum Technology Group, Department of Physics and Astronomy, University of Sussex

  10. 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%.

  11. 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...

  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 field theory of classically unstable Hamiltonian dynamics

    SciTech Connect (OSTI)

    Strauss, Y.; Horwitz, L. P.; Levitan, J.; Yahalom, A.

    2015-07-15

    We study a class of dynamical systems for which the motions can be described in terms of geodesics on a manifold (ordinary potential models can be cast into this form by means of a conformal map). It is rigorously proven that the geodesic deviation equation of Jacobi, constructed with a second covariant derivative, is unitarily equivalent to that of a parametric harmonic oscillator, and we study the second quantization of this oscillator. The excitations of the Fock space modes correspond to the emission and absorption of quanta into the dynamical medium, thus associating unstable behavior of the dynamical system with calculable fluctuations in an ensemble with possible thermodynamic consequences.

  14. 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.

  15. Quantum power functional theory for many-body dynamics (Journal...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: 97 MATHEMATICAL METHODS AND COMPUTING; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CONTINUITY ...

  16. 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)

  17. 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...

  18. 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.

  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. Sandia National Laboratories: Quantum Systems

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

    Quantum Systems Sensors Sandia leverages quantum mechanics to enable exquisite metrology devices, such as inertial sensors and frequency standards that go beyond the capabilities of conventional methods Custom Solutions Quantum Sensing We are leveraging quantum mechanics to enable sensors that go beyond the capabilities of conventional methods. Using the quantized states of matter, it is possible to build exquisite metrology devices such as frequency standards and inertial sensors. Our efforts

  1. Authentication of quantum messages.

    SciTech Connect (OSTI)

    Barnum, Howard; Crépeau, Jean-Claude; Gottesman, D.; Smith, A.; Tapp, Alan

    2001-01-01

    Authentication is a well-studied area of classical cryptography: a sender A and a receiver B sharing a classical private key want to exchange a classical message with the guarantee that the message has not been modified or replaced by a dishonest party with control of the communication line. In this paper we study the authentication of messages composed of quantum states. We give a formal definition of authentication in the quantum setting. Assuming A and B have access to an insecure quantum channel and share a private, classical random key, we provide a non-interactive scheme that both enables A to encrypt and authenticate (with unconditional security) an m qubit message by encoding it into m + s qubits, where the probability decreases exponentially in the security parameter s. The scheme requires a private key of size 2m + O(s). To achieve this, we give a highly efficient protocol for testing the purity of shared EPR pairs. It has long been known that learning information about a general quantum state will necessarily disturb it. We refine this result to show that such a disturbance can be done with few side effects, allowing it to circumvent cryptographic protections. Consequently, any scheme to authenticate quantum messages must also encrypt them. In contrast, no such constraint exists classically: authentication and encryption are independent tasks, and one can authenticate a message while leaving it publicly readable. This reasoning has two important consequences: On one hand, it allows us to give a lower bound of 2m key bits for authenticating m qubits, which makes our protocol asymptotically optimal. On the other hand, we use it to show that digitally signing quantum states is impossible, even with only computational security.

  2. Quantum positron acoustic waves

    SciTech Connect (OSTI)

    Metref, Hassina; Tribeche, Mouloud

    2014-12-15

    Nonlinear quantum positron-acoustic (QPA) waves are investigated for the first time, within the theoretical framework of the quantum hydrodynamic model. In the small but finite amplitude limit, both deformed Korteweg-de Vries and generalized Korteweg-de Vries equations governing, respectively, the dynamics of QPA solitary waves and double-layers are derived. Moreover, a full finite amplitude analysis is undertaken, and a numerical integration of the obtained highly nonlinear equations is carried out. The results complement our previously published results on this problem.

  3. 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}

  4. 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.

  5. Guided basin-hopping search of small boron clusters with density functional theory

    SciTech Connect (OSTI)

    Ng, Wei Chun; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    The search for the ground state structures of Boron clusters has been a difficult computational task due to the unique metalloid nature of Boron atom. Previous research works had overcome the problem in the search of the Boron ground-state structures by adding symmetry constraints prior to the process of locating the local minima in the potential energy surface (PES) of the Boron clusters. In this work, we shown that, with the deployment of a novel computational approach that incorporates density functional theory (DFT) into a guided global optimization search algorithm based on basin-hopping, it is possible to directly locate the local minima of small Boron clusters in the PES at the DFT level. The ground-state structures search algorithm as proposed in this work is initiated randomly and needs not a priori symmetry constraint artificially imposed throughout the search process. Small sized Boron clusters so obtained compare well to the results obtained by similar calculations in the literature. The electronic properties of each structures obtained are calculated within the DFT framework.

  6. 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

  7. 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.

  8. 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.

  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) ...

  10. 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.

  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. van der Waals forces in density functional theory: a review of the vdW-DF method

    SciTech Connect (OSTI)

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

  13. 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.

  14. van der Waals forces in density functional theory: a review of the vdW-DF method

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

    Berland, Kristian; Cooper, Valentino R.; Lee, Kyuho; Schröder, Elsebeth; Thonhauser, T.; Hyldgaard, Per; Lundqvist, Bengt I.

    2015-05-15

    We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. The insights that led to the construction of the Rutgers–Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only formore » dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.« less

  15. Resurgence, operator product expansion, and remarks on renormalons in supersymmetric Yang-Mills theory

    SciTech Connect (OSTI)

    Shifman, M.

    2015-03-15

    We discuss similarities and differences between the resurgence program in quantum mechanics and the operator product expansion in strongly coupled Yang-Mills theories. In N = 1 super-Yang-Mills theories, renormalons are peculiar and are not quite similar to renormalons in QCD.

  16. A broken symmetry ontology: Quantum mechanics as a broken symmetry

    SciTech Connect (OSTI)

    Buschmann, J.E.

    1988-01-01

    The author proposes a new broken symmetry ontology to be used to analyze the quantum domain. This ontology is motivated and grounded in a critical epistemological analysis, and an analysis of the basic role of symmetry in physics. Concurrently, he is led to consider nonheterogeneous systems, whose logical state space contains equivalence relations not associated with the causal relation. This allows him to find a generalized principle of symmetry and a generalized symmetry-conservation formalisms. In particular, he clarifies the role of Noether's theorem in field theory. He shows how a broken symmetry ontology already operates in a description of the weak interactions. Finally, by showing how a broken symmetry ontology operates in the quantum domain, he accounts for the interpretational problem and the essential incompleteness of quantum mechanics. He proposes that the broken symmetry underlying this ontological domain is broken dilation invariance.

  17. 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

  18. A variational approach for dissipative quantum transport in a wide parameter space

    SciTech Connect (OSTI)

    Zhang, Yu Kwok, YanHo; Chen, GuanHua; Yam, ChiYung

    2015-09-14

    Recent development of theoretical method for dissipative quantum transport has achieved notable progresses in the weak or strong electron-phonon coupling regime. However, a generalized theory for dissipative quantum transport in a wide parameter space had not been established. In this work, a variational polaron theory for dissipative quantum transport in a wide range of electron-phonon coupling is developed. The optimal polaron transformation is determined by the optimization of the Feynman-Bogoliubov upper bound of free energy. The free energy minimization ends up with an optimal mean-field Hamiltonian and a minimal interaction Hamiltonian. Hence, second-order perturbation can be applied to the transformed system, resulting in an accurate and efficient method for the treatment of dissipative quantum transport with different electron-phonon coupling strength. Numerical benchmark calculation on a single site model coupled to one phonon mode is presented.

  19. On classical and quantum dynamics of tachyon-like fields and their cosmological implications

    SciTech Connect (OSTI)

    Dimitrijević, Dragoljub D. Djordjević, Goran S. Milošević, Milan; Vulcanov, Dumitru

    2014-11-24

    We consider a class of tachyon-like potentials, motivated by string theory, D-brane dynamics and inflation theory in the context of classical and quantum mechanics. A formalism for describing dynamics of tachyon fields in spatially homogenous and one-dimensional - classical and quantum mechanical limit is proposed. A few models with concrete potentials are considered. Additionally, possibilities for p-adic and adelic generalization of these models are discussed. Classical actions and corresponding quantum propagators, in the Feynman path integral approach, are calculated in a form invariant on a change of the background number fields, i.e. on both archimedean and nonarchimedean spaces. Looking for a quantum origin of inflation, relevance of p-adic and adelic generalizations are briefly discussed.

  20. Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

    SciTech Connect (OSTI)

    Lara-Castells, María Pilar de Bartolomei, Massimiliano; Mitrushchenkov, Alexander O.; Stoll, Hermann

    2015-11-21

    The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the

  1. Consistent interaction vertices in arbitrary topological BF theories

    SciTech Connect (OSTI)

    Bizdadea, C.; Cioroianu, E. M.; Saliu, S. O.; Sararu, S. C.; Stanciu-Oprean, L.

    2013-11-13

    Here we extend the previous results from [12] to the computation of all consistent self-interactions for topological BF theories with maximal field spectra in D =5,6,7,8 and present some partial results on possible generalizations on a space-time of arbitrary dimension D. For convenience, the deformation of the solution to the master equation in the context of the BRST-antifield formalism is used as a general method of constructing consistent interacting gauge field theories together with most of the standard hypotheses on quantum field theories on Minkowski space-times.

  2. 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.

  3. Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment

    SciTech Connect (OSTI)

    Adelstein, Nicole; Mun, B. Simon; Ray, Hannah; Ross Jr, Phillip; Neaton, Jeffrey; De Jonghe, Lutgard

    2010-07-27

    Structural and electronic properties of cerium orthophosphate (CePO{sub 4}) are calculated using density functional theory (DFT) with the local spin-density approximation (LSDA+U), with and without gradient corrections (GGA-(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements. The density of states is found to change significantly as the Hubbard parameter U, which is applied to the Ce 4f states, is varied from 0 to 5 eV. The calculated structural properties are in good agreement with experiment and do not change significantly with U. Choosing U = 3 eV for LDSA provides the best agreement between the calculated density of states and the experimental photoemission spectra.

  4. Optimized nested Markov chain Monte Carlo sampling: theory

    SciTech Connect (OSTI)

    Coe, Joshua D; Shaw, M Sam; Sewell, Thomas D

    2009-01-01

    Metropolis Monte Carlo sampling of a reference potential is used to build a Markov chain in the isothermal-isobaric ensemble. At the endpoints of the chain, the energy is reevaluated at a different level of approximation (the 'full' energy) and a composite move encompassing all of the intervening steps is accepted on the basis of a modified Metropolis criterion. By manipulating the thermodynamic variables characterizing the reference system we maximize the average acceptance probability of composite moves, lengthening significantly the random walk made between consecutive evaluations of the full energy at a fixed acceptance probability. This provides maximally decorrelated samples of the full potential, thereby lowering the total number required to build ensemble averages of a given variance. The efficiency of the method is illustrated using model potentials appropriate to molecular fluids at high pressure. Implications for ab initio or density functional theory (DFT) treatment are discussed.

  5. 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.

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

    Office of Scientific and Technical Information (OSTI)

    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

  7. 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.

  8. Quantum flux parametron

    SciTech Connect (OSTI)

    Hioe, W. ); Goto, E. )

    1991-01-01

    The quantum flux parametron (QFP) is an offspring of the parametron, an early flux-based logic device, and the Josephson junction. It is a single flux quantum device that works completely in the superconductive mode. While it has the speed of other Josephson devices that work on switching between the voltage and superconductive modes, its power is about one thousand times less. Hence, it promises to be an attractive alternative to both transistors and other Josephson devices. This book reports the latest research results on QFP applications as a logic device. In particular, a number of auxiliary circuits and a new logic gate are proposed for improving the device margin. Samples of these circuits and logic gate have been fabricated.

  9. '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 Energy Defense Waste Management Programs

  10. Quantum Monte Carlo for

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

    Quantum Monte Carlo for the Electronic Structure of Atoms and Molecules Brian Austin Lester Group, U.C. Berkeley BES Requirements Workshop Rockville, MD February 9, 2010 Outline  Applying QMC to diverse chemical systems  Select systems with high interest and impact  Phenol: bond dissociation energy  Retinal: excitation energy  Algorithmic details  Parallel Strategy  Wave function evaluation O-H Bond Dissociation Energy of Phenol  Ph-OH Ph-O * + H * (36 valence electrons)

  11. Quantum-to-classical crossover near quantum critical point

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

    Vasin, M.; Ryzhov, V.; Vinokur, V. M.

    2015-12-21

    A quantum phase transition (QPT) is an inherently dynamic phenomenon. However, while non-dissipative quantum dynamics is described in detail, the question, that is not thoroughly understood is how the omnipresent dissipative processes enter the critical dynamics near a quantum critical point (QCP). Here we report a general approach enabling inclusion of both adiabatic and dissipative processes into the critical dynamics on the same footing. We reveal three distinct critical modes, the adiabatic quantum mode (AQM), the dissipative classical mode [classical critical dynamics mode (CCDM)], and the dissipative quantum critical mode (DQCM). We find that as a result of the transitionmore » from the regime dominated by thermal fluctuations to that governed by the quantum ones, the system acquires effective dimension d+zΛ(T), where z is the dynamical exponent, and temperature-depending parameter Λ(T)ε[0, 1] decreases with the temperature such that Λ(T=0) = 1 and Λ(T →∞) = 0. Lastly, our findings lead to a unified picture of quantum critical phenomena including both dissipation- and dissipationless quantum dynamic effects and offer a quantitative description of the quantum-to-classical crossover.« less

  12. Quantum-to-classical crossover near quantum critical point

    SciTech Connect (OSTI)

    Vasin, M.; Ryzhov, V.; Vinokur, V. M.

    2015-12-21

    A quantum phase transition (QPT) is an inherently dynamic phenomenon. However, while non-dissipative quantum dynamics is described in detail, the question, that is not thoroughly understood is how the omnipresent dissipative processes enter the critical dynamics near a quantum critical point (QCP). Here we report a general approach enabling inclusion of both adiabatic and dissipative processes into the critical dynamics on the same footing. We reveal three distinct critical modes, the adiabatic quantum mode (AQM), the dissipative classical mode [classical critical dynamics mode (CCDM)], and the dissipative quantum critical mode (DQCM). We find that as a result of the transition from the regime dominated by thermal fluctuations to that governed by the quantum ones, the system acquires effective dimension d+zΛ(T), where z is the dynamical exponent, and temperature-depending parameter Λ(T)ε[0, 1] decreases with the temperature such that Λ(T=0) = 1 and Λ(T →∞) = 0. Lastly, our findings lead to a unified picture of quantum critical phenomena including both dissipation- and dissipationless quantum dynamic effects and offer a quantitative description of the quantum-to-classical crossover.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. More many-body perturbation theory for an electron-ion system

    SciTech Connect (OSTI)

    Baker, G.A. Jr.; Johnson, J.D.

    1997-10-01

    From previous finite-temperature, quantum, many-body perturbation theory results for the grand partition function of an electron-ion fluid through order {epsilon}{sup 4}, we compute the electron and ion fugacities in terms of the volume per ion and the temperature to that same order in perturbation theory. From these results we also give the pressure, again to the same order in perturbation theory about the values for the non-interacting fluid.

  19. 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.

  20. 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.

  1. Quantum error-correcting codes and devices

    DOE Patents [OSTI]

    Gottesman, Daniel

    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.

  2. 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.

  3. DFT study on cysteine adsorption mechanism on Au(111) and Au(110)

    SciTech Connect (OSTI)

    Buimaga-Iarinca, Luiza; Floare, Calin G.; Calborean, Adrian; Turcu, Ioan

    2013-11-13

    Periodic density functional theory calculations were used to investigate relevant aspects of adsorption mechanisms of cysteine dimers in protonated form on Au(111) and Au(110) surfaces. The projected densities of states are explicitly discussed for all main chemical groups of cysteine, i.e. the amino group (NH2), the thiol group (SH) and the carboxylic group (COOH) to identify differences in adsorption mechanism. Special emphasis is put on the analysis of changes in the electronic structure of molecules adsorbed on Au(111) and Au(110) surfaces as well as the accompanying charge transfer mechanisms at molecule-substrate interaction.

  4. 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, HOMO–LUMO gaps and NICS values of these compounds have been calculated and analyzed.

  5. Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach

    SciTech Connect (OSTI)

    Asath, R. Mohamed; Premkumar, S.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin; Jawahar, A.

    2015-06-24

    The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.

  6. Quantum Information: Opportunities and Challenges

    SciTech Connect (OSTI)

    Bennink, Ryan S

    2008-01-01

    Modern society is shaped by the ability to transmit, manipulate, and store large amounts of information. Although we tend to think of information as abstract, information is physical, and computing is a physical process. How then should we understand information in a quantum world, in which physical systems may exist in multiple states at once and are altered by the very act of observation? This question has evolved into an exciting new field of research called Quantum Information (QI). QI challenges many accepted rules and practices in computer science. For example, a quantum computer would turn certain hard problems into soft problems, and would render common computationally-secure encryption methods (such as RSA) insecure. At the same time, quantum communication would provide an unprecedented kind of intrinsic information security at the level of the smallest physical objects used to store or transmit the information. This talk provides a general introduction to the subject of quantum information and its relevance to cyber security. In the first part, two of the stranger aspects of quantum physics namely, superposition and uncertainty are explained, along with their relation to the concept of information. These ideas are illustrated with a few examples: quantum ID cards, quantum key distribution, and Grover s quantum search algorithm. The state-of-the-art in quantum computing and communication hardware is then discussed, along with the daunting technological challenges that must be overcome. Relevant experimental and theoretical efforts at ORNL are highlighted. The talk concludes with speculations on the short- and long-term impact of quantum information on cyber security.

  7. 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.

  8. 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.

  9. 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.

  10. 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...

  11. 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...

  12. Exploring quantum control landscapes: Topology, features, and...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Exploring quantum control landscapes: Topology, features, and optimization scaling Citation Details In-Document Search Title: Exploring quantum control landscapes: ...

  13. Second Generation Fractional Quantum Hall Effect

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

    Generation Fractional Quantum Hall Effect - Sandia Energy Energy Search Icon Sandia Home ... Second Generation Fractional Quantum Hall Effect HomeHighlights - Energy Research...

  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. 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...

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  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. Testing quantum gravity via cosmogenic neutrino oscillations

    SciTech Connect (OSTI)

    Christian, Joy

    2005-01-15

    Implications of some proposed theories of quantum gravity for neutrino flavor oscillations are explored within the context of modified dispersion relations of special relativity. In particular, approximate expressions for Planck scale-induced deviations from the standard oscillation length are obtained as functions of neutrino mass, energy, and propagation distance. Grounding on these expressions, it is pointed out that, in general, even those deviations that are suppressed by the second power of the Planck energy may be observable for ultra-high-energy neutrinos, provided they originate at cosmological distances. In fact, for neutrinos in the highest energy range of EeV to ZeV, deviations that are suppressed by as much as the seventh power of the Planck energy may become observable. Accordingly, realistic possibilities of experimentally verifying these deviations by means of the next generation neutrino detectors--such as IceCube and ANITA--are investigated.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  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. 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.

  11. Long-range correction for tight-binding TD-DFT

    SciTech Connect (OSTI)

    Humeniuk, Alexander; Mitrić, Roland

    2015-10-07

    We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the linear response equations for the calculation of excited electronic states. We show that the excitation energies of charge transfer states are improved relative to the standard approach without the long-range correction by testing the method on a set of molecules from the database in Peach et al. [J. Chem. Phys. 128, 044118 (2008)] which are known to exhibit problematic charge transfer states. The degree of spatial overlap between occupied and virtual orbitals indicates where TD-DFTB and long-range corrected TD-DFTB (lc-TD-DFTB) can be expected to produce large errors. Second, we improve the calculation of oscillator strengths. The transition dipoles are obtained from Slater Koster files for the dipole matrix elements between valence orbitals. In particular, excitations localized on a single atom, which appear dark when using Mulliken transition charges, acquire a more realistic oscillator strength in this way. These extensions pave the way for using lc-TD-DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DFTB fails to describe the high degree of conjugation and produces spurious low-lying charge transfer states.

  12. 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.

  13. Quantum random number generator

    DOE Patents [OSTI]

    Pooser, Raphael C.

    2016-05-10

    A quantum random number generator (QRNG) and a photon generator for a QRNG are provided. The photon generator may be operated in a spontaneous mode below a lasing threshold to emit photons. Photons emitted from the photon generator may have at least one random characteristic, which may be monitored by the QRNG to generate a random number. In one embodiment, the photon generator may include a photon emitter and an amplifier coupled to the photon emitter. The amplifier may enable the photon generator to be used in the QRNG without introducing significant bias in the random number and may enable multiplexing of multiple random numbers. The amplifier may also desensitize the photon generator to fluctuations in power supplied thereto while operating in the spontaneous mode. In one embodiment, the photon emitter and amplifier may be a tapered diode amplifier.

  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. 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,

  16. 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.

  17. 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.

    2016-01-01

    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

  18. Automated Lattice Perturbation Theory

    SciTech Connect (OSTI)

    Monahan, Christopher

    2014-11-01

    I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.

  19. Theory, Modeling and Computation

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

    Theory, Modeling and Computation Theory, Modeling and Computation The sophistication of modeling and simulation will be enhanced not only by the wealth of data available from MaRIE but by the increased computational capacity made possible by the advent of extreme computing. CONTACT Jack Shlachter (505) 665-1888 Email Extreme Computing to Power Accurate Atomistic Simulations Advances in high-performance computing and theory allow longer and larger atomistic simulations than currently possible.

  20. 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.

  1. 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.

  2. T-QUAKE Quantum Mechanical Microchip

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

    Principal application T-QUAKE Quantum Mechanical Microchip The quantum world defies intuition. One of its axioms, the Heisenberg Uncertainty Principle, states that any attempt to measure the position or momentum of a quantum object changes the object itself. Historically, this principle was viewed as a hindrance by scientists trying to examine quantum particles. But the same quantum effects that make them difficult to measure have long been of interest to the cryptography and intelligence

  3. 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 ......

  4. Effective medium theory

    SciTech Connect (OSTI)

    Krokhin, Arkadii

    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.

  5. 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.

  6. Instantaneous spatially local projective measurements are consistent in a relativistic quantum field

    SciTech Connect (OSTI)

    Lin, Shih-Yuin

    2012-12-15

    Suppose the postulate of measurement in quantum mechanics can be extended to quantum field theory; then a local projective measurement at some moment on an object locally coupled with a relativistic quantum field will result in a projection or collapse of the wavefunctional of the combined system defined on the whole time-slice associated with the very moment of the measurement, if the relevant degrees of freedom have nonzero correlations. This implies that the wavefunctionals in the same Hamiltonian system but defined in different reference frames would collapse on different time-slices passing through the same local event where the measurement was done. Are these post-measurement states consistent with each other? We illustrate that the quantum states of the Raine-Sciama-Grove detector-field system started with the same initial Gaussian state defined on the same initial time-slice, then collapsed by the measurements on the pointlike detectors on different time-slices in different frames, will evolve to the same state of the combined system up to a coordinate transformation when compared on the same final time-slice. Such consistency is guaranteed by the spatial locality of interactions and the general covariance in a relativistic system, together with the spatial locality of measurements and the linearity of quantum dynamics in its quantum theory. - Highlights: Black-Right-Pointing-Pointer Spatially local quantum measurements in detector-field models are studied. Black-Right-Pointing-Pointer Local quantum measurement collapses the wavefunctional on the whole time-slice. Black-Right-Pointing-Pointer In different frames wavefunctionals of a field would collapse on different time-slices. Black-Right-Pointing-Pointer States collapsed by the same measurement will be consistent on the same final slice.

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

    SciTech Connect (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.

  8. Quantum size effects in classical hadrodynamics

    SciTech Connect (OSTI)

    Nix, J.R.

    1994-03-01

    The author discusses future directions in the development of classical hydrodynamics for extended nucleons, corresponding to nucleons of finite size interacting with massive meson fields. This new theory provides a natural covariant microscopic approach to relativistic nucleus-nucleus collisions that includes automatically spacetime nonlocality and retardation, nonequilibrium phenomena, interactions among all nucleons, and particle production. The present version of the theory includes only the neutral scalar ({sigma}) and neutral vector ({omega}) meson fields. In the future, additional isovector pseudoscalar ({pi}{sup +}, {pi}{sup {minus}}, {pi}{sup 0}), isovector vector ({rho}{sup +}, {rho}{sup {minus}}, {rho}{sup 0}), and neutral pseudoscalar ({eta}) meson fields should be incorporated. Quantum size effects should be included in the equations of motion by use of the spreading function of Moniz and Sharp, which generates an effective nucleon mass density smeared out over a Compton wavelength. However, unlike the situation in electrodynamics, the Compton wavelength of the nucleon is small compared to its radius, so that effects due to the intrinsic size of the nucleon dominate.

  9. Concurrence of quasipure quantum states

    SciTech Connect (OSTI)

    Mintert, Florian; Buchleitner, Andreas

    2005-07-15

    We derive an analytic approximation for the concurrence of weakly mixed bipartite quantum states--typical objects in state of the art experiments. This approximation is shown to be a lower bound of the concurrence of arbitrary states.

  10. Timelike Momenta In Quantum Electrodynamics

    DOE R&D Accomplishments [OSTI]

    Brodsky, S. J.; Ting, S. C. C.

    1965-12-01

    In this note we discuss the possibility of studying the quantum electrodynamics of timelike photon propagators in muon or electron pair production by incident high energy muon or electron beams from presently available proton or electron accelerators.

  11. Few Electron Quantum Dot coupling ...

    Office of Scientific and Technical Information (OSTI)

    Electron Quantum Dot coupling to Donor Implanted Electron Spins Martin Rudolph1. P. Harvey-Collard12, E. Nielson1, J.K. Gamble1, R. Muller1, T. Jacobson1, G. Ten-Eyck1, J. ...

  12. 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.

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

    Office of Scientific and Technical Information (OSTI)

    It has been useful in describing quantum flows in: quantum optics; nuclear physics; ... Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 73 NUCLEAR PHYSICS AND ...

  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. 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...

  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. 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.

  18. Optimization of blazed quantum-grid infrared photodetectors

    SciTech Connect (OSTI)

    Rokhinson, L. P.; Chen, C. J.; Choi, K. K.; Tsui, D. C.; Vawter, G. A.; Yan, L.; Jiang, M.; Tamir, T.

    1999-12-06

    In a quantum-grid infrared photodetector (QGIP), the active multiple quantum well material is patterned into a grid structure. The purposes of the grid are, on the one hand, to create additional lateral electron confinement and, on the other, to convert part of the incident light into parallel propagation. With these two unique functions, a QGIP allows intersubband transition to occur in all directions. In this work, we focused on improving the effectiveness of a QGIP in redirecting the propagation of light using a blazed structure. The optimization of the grid parameters in terms of the blaze angle and the periodicity was performed by numerical simulation using the modal transmission-line theory and verified by experiment. With a blazed structure, the sensitivity of a QGIP can be improved by a factor of 1.8 compared with a regular QGIP with rectangular profiles. (c) 1999 American Institute of Physics.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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 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.

  5. Effective Theory of Chiral Superfluids and Superconductors

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

    They are of interest in different fields such as the physics of 3He, quantum Hall physics, unconventional superconductivity and topological quantum computing. In the first part of ...

  6. 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

  7. Decoy-state quantum key distribution using homodyne detection

    SciTech Connect (OSTI)

    Shams Mousavi, S. H.; Gallion, P.

    2009-07-15

    In this paper, we propose to use the decoy-state technique to improve the security of the quantum key distribution (QKD) systems based on homodyne detection against the photon number splitting attack. The decoy-state technique is a powerful tool that can significantly boost the secure transmission range of the QKD systems. However, it has not yet been applied to the systems that use homodyne detection. After adapting this theory to the systems based on homodyne detection, we quantify the secure performance and transmission range of the resulting system.

  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. Vortex equations governing the fractional quantum Hall effect

    SciTech Connect (OSTI)

    Medina, Luciano

    2015-09-15

    An existence theory is established for a coupled non-linear elliptic system, known as “vortex equations,” describing the fractional quantum Hall effect in 2-dimensional double-layered electron systems. Via variational methods, we prove the existence and uniqueness of multiple vortices over a doubly periodic domain and the full plane. In the doubly periodic situation, explicit sufficient and necessary conditions are obtained that relate the size of the domain and the vortex numbers. For the full plane case, existence is established for all finite-energy solutions and exponential decay estimates are proved. Quantization phenomena of the magnetic flux are found in both cases.

  10. 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.

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

    Office of Scientific and Technical Information (OSTI)

    NOISE; QUANTUM COMPUTERS; QUBITS; STAR CLUSTERS; THREE-DIMENSIONAL CALCULATIONS; TOPOLOGY; VERIFICATION COMPUTERS; INFORMATION; MATHEMATICS; QUANTUM INFORMATION Word Cloud ...

  13. Predicting a quaternary tungsten oxide for sustainable photovoltaic application by density functional theory

    SciTech Connect (OSTI)

    Sarker, Pranab; Huda, Muhammad N.; Al-Jassim, Mowafak M.

    2015-12-07

    A quaternary oxide, CuSnW{sub 2}O{sub 8} (CTTO), has been predicted by density functional theory (DFT) to be a suitable material for sustainable photovoltaic applications. CTTO possesses band gaps of 1.25 eV (indirect) and 1.37 eV (direct), which were evaluated using the hybrid functional (HSE06) as a post-DFT method. The hole mobility of CTTO was higher than that of silicon. Further, optical absorption calculations demonstrate that CTTO is a better absorber of sunlight than Cu{sub 2}ZnSnS{sub 4} and CuIn{sub x}Ga{sub 1−x}Se{sub 2} (x = 0.5). In addition, CTTO exhibits rigorous thermodynamic stability comparable to WO{sub 3}, as investigated by different thermodynamic approaches such as bonding cohesion, fragmentation tendency, and chemical potential analysis. Chemical potential analysis further revealed that CTTO can be synthesized at flexible experimental growth conditions, although the co-existence of at least one secondary phase is likely. Finally, like other Cu-based compounds, the formation of Cu vacancies is highly probable, even at Cu-rich growth condition, which could introduce p-type activity in CTTO.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. Secure communications using quantum cryptography

    SciTech Connect (OSTI)

    Hughes, R.J.; Buttler, W.T.; Kwiat, P.G.

    1997-08-01

    The secure distribution of the secret random bit sequences known as {open_quotes}key{close_quotes} material, is an essential precursor to their use for the encryption and decryption of confidential communications. Quantum cryptography is an emerging technology for secure key distribution with single-photon transmissions, nor evade detection (eavesdropping raises the key error rate above a threshold value). We have developed experimental quantum cryptography systems based on the transmission of non-orthogonal single-photon states to generate shared key material over multi-kilometer optical fiber paths and over line-of-sight links. In both cases, key material is built up using the transmission of a single-photon per bit of an initial secret random sequence. A quantum-mechanically random subset of this sequence is identified, becoming the key material after a data reconciliation stage with the sender. In our optical fiber experiment we have performed quantum key distribution over 24-km of underground optical fiber using single-photon interference states, demonstrating that secure, real-time key generation over {open_quotes}open{close_quotes} multi-km node-to-node optical fiber communications links is possible. We have also constructed a quantum key distribution system for free-space, line-of-sight transmission using single-photon polarization states, which is currently undergoing laboratory testing. 7 figs.

  1. Lectures on Dispersion Theory

    DOE R&D Accomplishments [OSTI]

    Salam, A.

    1956-04-01

    Lectures with mathematical analysis are given on Dispersion Theory and Causality and Dispersion Relations for Pion-nucleon Scattering. The appendix includes the S-matrix in terms of Heisenberg Operators. (F. S.)

  2. 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.

  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. 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

  5. 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.

  6. 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.

  7. Theory Center | Jefferson Lab

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

    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 Center provides opportunities for interested scientists and students to visit the lab and work closely with theoretical and experimental colleagues.The center also advises the lab on the scientific merit of its program and its plans for future development. The center provides scientific

  8. Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

    SciTech Connect (OSTI)

    Nazarian, Dalar; Ganesh, P.; Sholl, David S.

    2015-09-30

    We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionals for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.

  9. 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...

  10. 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.

  11. 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.

  12. 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.

  13. Quantum photonics hybrid integration platform

    SciTech Connect (OSTI)

    Murray, E.; Floether, F. F.; Ellis, D. J. P.; Meany, T.; Bennett, A. J. Shields, A. J.; Lee, J. P.; Griffiths, J. P.; Jones, G. A. C.; Farrer, I.; Ritchie, D. A.

    2015-10-26

    Fundamental to integrated photonic quantum computing is an on-chip method for routing and modulating quantum light emission. We demonstrate a hybrid integration platform consisting of arbitrarily designed waveguide circuits and single-photon sources. InAs quantum dots (QD) embedded in GaAs are bonded to a SiON waveguide chip such that the QD emission is coupled to the waveguide mode. The waveguides are SiON core embedded in a SiO{sub 2} cladding. A tuneable Mach Zehnder interferometer (MZI) modulates the emission between two output ports and can act as a path-encoded qubit preparation device. The single-photon nature of the emission was verified using the on-chip MZI as a beamsplitter in a Hanbury Brown and Twiss measurement.

  14. Unexpected edge conduction in mercury telluride quantum wells under broken time-reversal symmetry

    SciTech Connect (OSTI)

    Ma, Eric Yue; Calvo, M. Reyes; Wang, Jing; Lian, Biao; Muhlbauer, Mathias; Brune, Christoph; Cui, Yong -Tao; Lai, Keji; Kundhikanjana, Worasom; Yang, Yongliang; Baenninger, Matthias; Konig, Markus; Ames, Christopher; Buhmann, Hartmut; Leubner, Philipp; Molenkamp, Laurens W.; Zhang, Shou -Cheng; Goldhaber-Gordon, David; Kelly, Michael A.; Shen, Zhi -Xun

    2015-05-26

    The realization of quantum spin Hall effect in HgTe quantum wells is considered a milestone in the discovery of topological insulators. Quantum spin Hall states are predicted to allow current flow at the edges of an insulating bulk, as demonstrated in various experiments. A key prediction yet to be experimentally verified is the breakdown of the edge conduction under broken time-reversal symmetry. Here we first establish a systematic framework for the magnetic field dependence of electrostatically gated quantum spin Hall devices. We then study edge conduction of an inverted quantum well device under broken time-reversal symmetry using microwave impedance microscopy, and compare our findings to a non-inverted device. At zero magnetic field, only the inverted device shows clear edge conduction in its local conductivity profile, consistent with theory. Surprisingly, the edge conduction persists up to 9 T with little change. Finally, this indicates physics beyond simple quantum spin Hall model, including material-specific properties and possibly many-body effects.

  15. Unexpected edge conduction in mercury telluride quantum wells under broken time-reversal symmetry

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

    Ma, Eric Yue; Calvo, M. Reyes; Wang, Jing; Lian, Biao; Muhlbauer, Mathias; Brune, Christoph; Cui, Yong -Tao; Lai, Keji; Kundhikanjana, Worasom; Yang, Yongliang; et al

    2015-05-26

    The realization of quantum spin Hall effect in HgTe quantum wells is considered a milestone in the discovery of topological insulators. Quantum spin Hall states are predicted to allow current flow at the edges of an insulating bulk, as demonstrated in various experiments. A key prediction yet to be experimentally verified is the breakdown of the edge conduction under broken time-reversal symmetry. Here we first establish a systematic framework for the magnetic field dependence of electrostatically gated quantum spin Hall devices. We then study edge conduction of an inverted quantum well device under broken time-reversal symmetry using microwave impedance microscopy,more » and compare our findings to a non-inverted device. At zero magnetic field, only the inverted device shows clear edge conduction in its local conductivity profile, consistent with theory. Surprisingly, the edge conduction persists up to 9 T with little change. Finally, this indicates physics beyond simple quantum spin Hall model, including material-specific properties and possibly many-body effects.« less

  16. 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.

  17. 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.

  18. Some Aspects of Reactor Theory

    DOE R&D Accomplishments [OSTI]

    Weinberg, Alvin M.

    1952-10-10

    Some general remarks are made on reactor theory, particularly the asymptotic theory and multigroup methods. Unsolved reactor problems are also briefly discussed. (B.J.H.)

  19. 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.

  20. 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.

  1. 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 physics—particularly 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.

  2. 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.

  3. How much a quantum measurement is informative?

    SciTech Connect (OSTI)

    Dall'Arno, Michele; D'Ariano, Giacomo Mauro; Sacchi, Massimiliano F.

    2014-12-04

    The informational power of a quantum measurement is the maximum amount of classical information that the measurement can extract from any ensemble of quantum states. We discuss its main properties. Informational power is an additive quantity, being equivalent to the classical capacity of a quantum-classical channel. The informational power of a quantum measurement is the maximum of the accessible information of a quantum ensemble that depends on the measurement. We present some examples where the symmetry of the measurement allows to analytically derive its informational power.

  4. Anisotropic lattice thermal expansion of PbFeBO{sub 4}: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

    SciTech Connect (OSTI)

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, Ashfia; Gesing, Thorsten M.

    2014-11-15

    Highlights: • Mullite-type PbFeBO{sub 4} shows uni-axial negative coefficient of thermal expansion. • Anisotropic thermal expansion of the metric parameters was modeled using modified Grüneisen approximation. • The model includes harmonic, quasi-harmonic and intrinsic anharmonic contributions to the internal energy. • DFT calculation, temperature- and pressure-dependent Raman spectra help understand the phonon decay and associated anharmonicity. - Abstract: The lattice thermal expansion of mullite-type PbFeBO{sub 4} is presented in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. The unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO{sub 4}, FeO{sub 6} and BO{sub 3} polyhedra as a function of temperature.

  5. Salinas : theory manual.

    SciTech Connect (OSTI)

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

    2004-08-01

    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 programer-notes manual, the user's notes and of course the material in the open literature.

  6. [Research in two-dimensional critical phenomena and conformal field theory]. Final report

    SciTech Connect (OSTI)

    Not Available

    1990-12-31

    A very theoretical description is given of research in two- dimensional critical phenomena and conformal field theory. Major progress is reported in the field of fluctuating two-dimensional surfaces. A discretized representation of fluctuating geometry is used where surfaces are represented by triangulations; continuum surfaces are recovered by taking the size of the triangles to zero. One of the central goals of the theory of critical phenomena is to find all possible universality classes of n-dimensional critical phenomena; this goal has been translated into the problem of clasifying all possible scale-invariant euclidean quantum field theories. (RWR)

  7. Quantum transport through 3D Dirac materials

    SciTech Connect (OSTI)

    Salehi, M.; Jafari, S.A.

    2015-08-15

    Bismuth and its alloys provide a paradigm to realize three dimensional materials whose low-energy effective theory is given by Dirac equation in 3+1 dimensions. We study the quantum transport properties of three dimensional Dirac materials within the framework of Landauer–Büttiker formalism. Charge carriers in normal metal satisfying the Schrödinger equation, can be split into four-component with appropriate matching conditions at the boundary with the three dimensional Dirac material (3DDM). We calculate the conductance and the Fano factor of an interface separating 3DDM from a normal metal, as well as the conductance through a slab of 3DDM. Under certain circumstances the 3DDM appears transparent to electrons hitting the 3DDM. We find that electrons hitting the metal-3DDM interface from metallic side can enter 3DDM in a reversed spin state as soon as their angle of incidence deviates from the direction perpendicular to interface. However the presence of a second interface completely cancels this effect.

  8. 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...

  9. Authentication Protocol using Quantum Superposition States

    SciTech Connect (OSTI)

    Kanamori, Yoshito; Yoo, Seong-Moo; Gregory, Don A.; Sheldon, Frederick T

    2009-01-01

    When it became known that quantum computers could break the RSA (named for its creators - Rivest, Shamir, and Adleman) encryption algorithm within a polynomial-time, quantum cryptography began to be actively studied. Other classical cryptographic algorithms are only secure when malicious users do not have sufficient computational power to break security within a practical amount of time. Recently, many quantum authentication protocols sharing quantum entangled particles between communicators have been proposed, providing unconditional security. An issue caused by sharing quantum entangled particles is that it may not be simple to apply these protocols to authenticate a specific user in a group of many users. An authentication protocol using quantum superposition states instead of quantum entangled particles is proposed. The random number shared between a sender and a receiver can be used for classical encryption after the authentication has succeeded. The proposed protocol can be implemented with the current technologies we introduce in this paper.

  10. Repeated interactions in open quantum systems

    SciTech Connect (OSTI)

    Bruneau, Laurent; Joye, Alain; Merkli, Marco

    2014-07-15

    Analyzing the dynamics of open quantum systems has a long history in mathematics and physics. Depending on the system at hand, basic physical phenomena that one would like to explain are, for example, convergence to equilibrium, the dynamics of quantum coherences (decoherence) and quantum correlations (entanglement), or the emergence of heat and particle fluxes in non-equilibrium situations. From the mathematical physics perspective, one of the main challenges is to derive the irreversible dynamics of the open system, starting from a unitary dynamics of the system and its environment. The repeated interactions systems considered in these notes are models of non-equilibrium quantum statistical mechanics. They are relevant in quantum optics, and more generally, serve as a relatively well treatable approximation of a more difficult quantum dynamics. In particular, the repeated interaction models allow to determine the large time (stationary) asymptotics of quantum systems out of equilibrium.

  11. 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.

  12. Quantum Hall effect in semiconductor systems with quantum dots and antidots

    SciTech Connect (OSTI)

    Beltukov, Ya. M.; Greshnov, A. A.

    2015-04-15

    The integer quantum Hall effect in systems of semiconductor quantum dots and antidots is studied theoretically as a factor of temperature. It is established that the conditions for carrier localization in quantum-dot systems favor the observation of the quantum Hall effect at higher temperatures than in quantum-well systems. The obtained numerical results show that the fundamental plateau corresponding to the transition between the ground and first excited Landau levels can be retained up to a temperature of T ∼ 50 K, which is an order of magnitude higher than in the case of quantum wells. Implementation of the quantum Hall effect at such temperatures requires quantum-dot systems with controllable characteristics, including the optimal size and concentration and moderate geometrical and composition fluctuations. In addition, ordered arrangement is desirable, hence quantum antidots are preferable.

  13. Vector field theories in cosmology

    SciTech Connect (OSTI)

    Tartaglia, A.; Radicella, N.

    2007-10-15

    Recently proposed theories based on the cosmic presence of a vectorial field are compared and contrasted. In particular the so-called Einstein aether theory is discussed in parallel with a recent proposal of a strained space-time theory (cosmic defect theory). We show that the latter fits reasonably well the cosmic observed data with only one, or at most two, adjustable parameters, while other vector theories use much more. The Newtonian limits are also compared. Finally we show that the cosmic defect theory may be considered as a special case of the aether theories, corresponding to a more compact and consistent paradigm.

  14. 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.

  15. Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

    SciTech Connect (OSTI)

    Gray, S.K.

    1993-12-01

    A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

  16. Update on Charmonium Theory

    SciTech Connect (OSTI)

    Barnes, Ted {F E }

    2010-01-01

    In this invited presentation, I review some recent developments in the theory of charmonium that appear likely to be of importance for future experimental studies in this field. The specific areas considered are double charmonium production. LQCD studies of charmonium, recent results for hadron loops, cc{bar} production cross sections at PANDA, charm molecules, and two recent developments, "charmiscelleny".

  17. 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.

  18. Variational transition state theory

    SciTech Connect (OSTI)

    Truhlar, D.G.

    1993-12-01

    This research program involves the development of variational transition state theory (VTST) and semiclassical tunneling methods for the calculation of gas-phase reaction rates and selected applications. The applications are selected for their fundamental interest and/or their relevance to combustion.

  19. Theory of antiferromagnetic superconductors

    SciTech Connect (OSTI)

    Machida, K.; Nokura, K.; Matsubara, T.

    1980-09-01

    In this paper a theory is presented of antiferromagnetic superconductors in which a spin-density wave (SDW) ordering with a wave vector Q may coexist with superconductivity. The effect of the antiferromagnetic molecular field h/sub Q/(T) on the Cooper pairing is studied, and it is shown that, below the magnetic transition temperature T/sub N/' the Bardeen-Cooper-Schruffer coupling parameter is reduced by a factor of (1-constsuch thatub Q/(T)epsilon/sub F/) due to the formation of energy gaps of SDW on the Fermi surface along Q and this reduction can explain the anomaly in the upper critical field H/sub c/2 just below T/sub N/ as observed in RMo/sub 6/S/sub 8/ (R=Gd, Tb, and Dy). Taking account of both the spin-orbit scattering and spin-fluctuation effect near T/sub N/ in addition to the effect of h/sub Q/(T), a theoretical calculation of the superconducting transition temperature T/sub c/ and H/sub c/2(T) is performed. Detailed quantitative comparisons between theory and experiments on H/sub c/2(T) are made with fairly good accord for the above three compounds. Some speculation is given to discuss the remaining descrepancies between theory and experiments and certain phenomena not yet explained by the theory.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

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

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, Ashfia; Gesing, Thorsten M.

    2014-11-01

    We present the lattice thermal expansion of mullite-type PbFeBO4 in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. Moreover, the unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies ofmore » the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.« less

  5. Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

    SciTech Connect (OSTI)

    Murshed, M. Mangir; Mendive, Cecilia B.; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, Ashfia; Gesing, Thorsten M.

    2014-11-01

    We present the lattice thermal expansion of mullite-type PbFeBO4 in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. Moreover, the unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.

  6. Dynamics in the quantum/classical limit based on selective use of the quantum potential

    SciTech Connect (OSTI)

    Garashchuk, Sophya Dell’Angelo, David; Rassolov, Vitaly A.

    2014-12-21

    A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction.

  7. 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.

  8. 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.

  9. Lattice Gauge Theory and the Origin of Mass

    SciTech Connect (OSTI)

    Kronfeld, Andreas S.

    2013-08-01

    Most of the mass of everyday objects resides in atomic nuclei/ the total of the electrons' mass adds up to less than one part in a thousand. The nuclei are composed of nucleons---protons and neutrons---whose nuclear binding energy, though tremendous on a human scale, is small compared to their rest energy. The nucleons are, in turn, composites of massless gluons and nearly massless quarks. It is the energy of these confined objects, via $M=E/c^2$, that is responsible for everyday mass. This article discusses the physics of this mechanism and the role of lattice gauge theory in establishing its connection to quantum chromodynamics.

  10. Quantitative multiplexed quantum dot immunohistochemistry

    SciTech Connect (OSTI)

    Sweeney, E.; Ward, T.H.; Gray, N.; Womack, C.; Jayson, G.; Hughes, A.; Dive, C.; Byers, R.

    2008-09-19

    Quantum dots are photostable fluorescent semiconductor nanocrystals possessing wide excitation and bright narrow, symmetrical, emission spectra. These characteristics have engendered considerable interest in their application in multiplex immunohistochemistry for biomarker quantification and co-localisation in clinical samples. Robust quantitation allows biomarker validation, and there is growing need for multiplex staining due to limited quantity of clinical samples. Most reported multiplexed quantum dot staining used sequential methods that are laborious and impractical in a high-throughput setting. Problems associated with sequential multiplex staining have been investigated and a method developed using QDs conjugated to biotinylated primary antibodies, enabling simultaneous multiplex staining with three antibodies. CD34, Cytokeratin 18 and cleaved Caspase 3 were triplexed in tonsillar tissue using an 8 h protocol, each localised to separate cellular compartments. This demonstrates utility of the method for biomarker measurement enabling rapid measurement of multiple co-localised biomarkers on single paraffin tissue sections, of importance for clinical trial studies.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. Semiclassical matrix model for quantum chaotic transport with time-reversal symmetry

    SciTech Connect (OSTI)

    Novaes, Marcel

    2015-10-15

    We show that the semiclassical approach to chaotic quantum transport in the presence of time-reversal symmetry can be described by a matrix model. In other words, we construct a matrix integral whose perturbative expansion satisfies the semiclassical diagrammatic rules for the calculation of transport statistics. One of the virtues of this approach is that it leads very naturally to the semiclassical derivation of universal predictions from random matrix theory.

  20. 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

  1. 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.

  2. Neutron matter with Quantum Monte Carlo: chiral 3N forces and static response

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

    Buraczynski, M.; Gandolfi, S.; Gezerlis, A.; Schwenk, A.; Tews, I.

    2016-03-01

    Neutron matter is related to the physics of neutron stars and that of neutron-rich nuclei. Moreover, Quantum Monte Carlo (QMC) methods offer a unique way of solving the many-body problem non-perturbatively, providing feedback on features of nuclear interactions and addressing scenarios that are inaccessible to other approaches. Our contribution goes over two recent accomplishments in the theory of neutron matter: a) the fusing of QMC with chiral effective field theory interactions, focusing on local chiral 3N forces, and b) the first attempt to find an ab initio solution to the problem of static response.

  3. Characteristic operator functions for quantum input-plant-output models and coherent control

    SciTech Connect (OSTI)

    Gough, John E.

    2015-01-15

    We introduce the characteristic operator as the generalization of the usual concept of a transfer function of linear input-plant-output systems to arbitrary quantum nonlinear Markovian input-output models. This is intended as a tool in the characterization of quantum feedback control systems that fits in with the general theory of networks. The definition exploits the linearity of noise differentials in both the plant Heisenberg equations of motion and the differential form of the input-output relations. Mathematically, the characteristic operator is a matrix of dimension equal to the number of outputs times the number of inputs (which must coincide), but with entries that are operators of the plant system. In this sense, the characteristic operator retains details of the effective plant dynamical structure and is an essentially quantum object. We illustrate the relevance to model reduction and simplification definition by showing that the convergence of the characteristic operator in adiabatic elimination limit models requires the same conditions and assumptions appearing in the work on limit quantum stochastic differential theorems of Bouten and Silberfarb [Commun. Math. Phys. 283, 491-505 (2008)]. This approach also shows in a natural way that the limit coefficients of the quantum stochastic differential equations in adiabatic elimination problems arise algebraically as Schur complements and amounts to a model reduction where the fast degrees of freedom are decoupled from the slow ones and eliminated.

  4. 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.

  5. 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.

  6. 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 θ and θ-bar with θ{sup 2}=(θ-bar){sup 2}=0,θ(θ-bar)+(θ-bar)θ=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.

  7. 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.

  8. 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.

  9. 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

  10. Could Aluminum Nitride Produce Quantum Bits?

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

    Home » News & Publications » News » Science News » Could Aluminum Nitride Produce Quantum Bits? Could Aluminum Nitride Produce Quantum Bits? After running simulations at NERSC researchers believe it's possible May 2, 2016 Linda Vu, lvu@lbl.gov, 510.495.2402 Graphical Abstract AlN Sci Rep no logo cropped This graphic illustrates an engineered nitrogen vacancy in aluminum nitride. Quantum computers have the potential to break common cryptography techniques, search huge datasets and

  11. 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.

  12. 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.

  13. 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...

  14. 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...

  15. 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...

  16. Theoretical & Experimental Aspects of Controlled Quantum Dynamics

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

    & Experimental Aspects of Controlled Quantum Dynamics Professor Herschel Rabitz Princeton University Wednesday, March 25, 2015 - 4:15PM MBG AUDITORIUM Refreshments at 4:00PM The...

  17. 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...

  18. 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:...

  19. 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,...

  20. Quantum Well Thermoelectric Truck Air Conditioning

    Office of Energy Efficiency and Renewable Energy (EERE)

    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

  1. Quantum Security for the Physical Layer

    SciTech Connect (OSTI)

    Humble, Travis S

    2013-01-01

    The physical layer describes how communication signals are encoded and transmitted across a channel. Physical security often requires either restricting access to the channel or performing periodic manual inspections. In this tutorial, we describe how the field of quantum communication offers new techniques for securing the physical layer. We describe the use of quantum seals as a unique way to test the integrity and authenticity of a communication channel and to provide security for the physical layer. We present the theoretical and physical underpinnings of quantum seals including the quantum optical encoding used at the transmitter and the test for non-locality used at the receiver. We describe how the envisioned quantum physical sublayer senses tampering and how coordination with higher protocol layers allow quantum seals to influence secure routing or tailor data management methods. We conclude by discussing challenges in the development of quantum seals, the overlap with existing quantum key distribution cryptographic services, and the relevance of a quantum physical sublayer to the future of communication security.

  2. T-QUAKE Quantum Mechanical Microchip

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

    3b) How does the product operate? T-QUAKE Quantum Mechanical Microchip Delivering quantum-encoded secret keys is known as Quantum Key Distribution, or QKD; in essence it involves transmitting a series of randomly generated, quantum-encoded bits of information between a sender and a receiver, Alice and Bob, over a distance. This string of bits, called qubits, becomes the secret key Alice and Bob use to interpret encoded messages sent over less-secure channels. In the case of T-QUAKE, which relies

  3. 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...

  4. Controlling thermal conductance through quantum dot roughening...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Controlling thermal conductance through quantum dot roughening at interfaces. Citation Details ... Publication Date: 2011-01-01 OSTI Identifier: 1110382 Report ...

  5. 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.

  6. 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.

  7. Gacs quantum algorithmic entropy in infinite dimensional Hilbert spaces

    SciTech Connect (OSTI)

    Benatti, Fabio; Oskouei, Samad Khabbazi Deh Abad, Ahmad Shafiei

    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.

  8. 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.

  9. Density functional theory analysis of the impact of steric interaction on the function of switchable polarity solvents

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

    McNally, Joshua S.; Noll, Bruce; Orme, Christopher J.; Wilson, Aaron D.

    2015-05-04

    Here, a density functional theory (DFT) analysis has been performed to explore the impact of steric interactions on the function of switchable polarity solvents (SPS) and their implications on a quantitative structure-activity relationship (QSAR) model previously proposed for SPS. An x-ray crystal structure of the N,N-dimethylcyclohexylammonium bicarbonate (Hdmcha) salt has been solved as an asymmetric unit containing two cation/anion pairs, with a hydrogen bonding interaction observed between the bicarbonate anions, as well as between the cation and anion in each pair. DFT calculations provide an optimized structure of Hdmcha that closely resembles experimental data and reproduces the cation/anion interaction withmore » the inclusion of a dielectric field. Relaxed potential energy surface (PES) scans have been performed on Hdmcha-based computational model compounds, differing in the size of functional group bonded to the nitrogen center, to assess the steric impact of the group on the relative energy and structural properties of the compound. Results suggest that both the length and amount of branching associated with the substituent impact the energetic limitations on rotation of the group along the N-R bond and NC-R bond, and disrupt the energy minimized position of the hydrogen bonded bicarbonate group. The largest interaction resulted from functional groups that featured five bonds between the ammonium proton and a proton on a functional group with the freedom of rotation to form a pseudo-six membered ring which included both protons.« less

  10. Density functional theory analysis of the impact of steric interaction on the function of switchable polarity solvents

    SciTech Connect (OSTI)

    McNally, Joshua S.; Noll, Bruce; Orme, Christopher J.; Wilson, Aaron D.

    2015-05-04

    Here, a density functional theory (DFT) analysis has been performed to explore the impact of steric interactions on the function of switchable polarity solvents (SPS) and their implications on a quantitative structure-activity relationship (QSAR) model previously proposed for SPS. An x-ray crystal structure of the N,N-dimethylcyclohexylammonium bicarbonate (Hdmcha) salt has been solved as an asymmetric unit containing two cation/anion pairs, with a hydrogen bonding interaction observed between the bicarbonate anions, as well as between the cation and anion in each pair. DFT calculations provide an optimized structure of Hdmcha that closely resembles experimental data and reproduces the cation/anion interaction with the inclusion of a dielectric field. Relaxed potential energy surface (PES) scans have been performed on Hdmcha-based computational model compounds, differing in the size of functional group bonded to the nitrogen center, to assess the steric impact of the group on the relative energy and structural properties of the compound. Results suggest that both the length and amount of branching associated with the substituent impact the energetic limitations on rotation of the group along the N-R bond and NC-R bond, and disrupt the energy minimized position of the hydrogen bonded bicarbonate group. The largest interaction resulted from functional groups that featured five bonds between the ammonium proton and a proton on a functional group with the freedom of rotation to form a pseudo-six membered ring which included both protons.

  11. Quantifying the importance of orbital over spin correlations in delta-Pu within density-functional theory

    SciTech Connect (OSTI)

    Soderlind, P; Wolfer, W

    2007-07-27

    Spin and orbital and electron correlations are known to be important when treating the high-temperature {delta} phase of plutonium within the framework of density-functional theory (DFT). One of the more successful attempts to model {delta}-Pu within this approach has included condensed-matter generalizations of Hund's three rules for atoms, i.e., spin polarization, orbital polarization, and spin-orbit coupling. Here they perform a quantitative analysis of these interactions relative rank for the bonding and electronic structure in {delta}-Pu within the DFT model. The result is somewhat surprising in that spin-orbit coupling and orbital polarization are far more important than spin polarization for a realistic description of {delta}-Pu. They show that these orbital correlations on their own, without any formation of magnetic spin moments, can account for the low atomic density of the {delta} phase with a reasonable equation-of-state. In addition, this unambiguously non-magnetic (NM) treatment produces a one-electron spectra with resonances close to the Fermi level consistent with experimental valence band photoemission spectra.

  12. Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

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

    Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

    2016-04-08

    Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less

  13. 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

  14. A theory of deterrence

    SciTech Connect (OSTI)

    Erickson, S.A. Jr.

    1991-03-20

    The purpose of this monograph is to start a theory of deterrence which has the capability of quantitatively answering the question of what is required to deter a nation or alliance from certain acts. Despite the existence of voluminous writing on deterrence, from the beginning of the nuclear age and even before, none of it attempts a theoretical discussion of how to calculate what it takes to deter a country from committing some acts which are objectionable to another country. Many theories of deterrence have already been created. They have exclusively been of two separate forms -- those of the social scientists, which deal with political questions, and how the concept of mass destruction psychological deters the initiation of war; and those of the mathematicians, who model the quantities of one country`s arsenal of strategic systems needed to destroy a certain portion of another country`s. Only the latter is quantitative, but they lack an essential element added to answer the question ``How much is enough?`` In order to use the techniques of operations research on the questions of what type and amount of weapons are adequate for deterrence, the definitions of quantities occurring in the calculations need to be made in quantifiable way. Numbers of weapons have been the only quantified parameter in previous deterrence calculations. Yet weapons alone do not deter. The threat of destruction and damage does. How is that threatenable damage to be measured, and as through defensive system construction, counterforce capability improvement, arms control, or other means, it becomes less when is the threshold for deterrence met and crossed? The calculation of this damage, and the implication of that damage to decision-makers capable of making a war initiation decision, is a complicated process, and it is what constitutes a theory of deterrence. 36 refs.

  15. SECTION III. NUCLEAR THEORY

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

    III. NUCLEAR THEORY Microscopic Description of Excitation of Isoscalar Giant Dipole Resonance in 28Si and 208Pb A. Kolomiets, O. Pochivalov and S. Shlomo Microscopic Description of Excitation of Isoscalar Giant Quadrupole Resonances in 28Si, 40Ca, 58Ni, and 116Sn by Inelastic Scattering of 240 MeV α-particles A. Kolomiets, O. Pochivalov and S. Shlomo Microscopic Description of Excitation of Isoscalar Giant Monopole Resonance in 58Ni by Inelastic Scattering of 240 MeV α-particles A. Kolomiets,

  16. 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.

  17. 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.

  18. 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.

  19. 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;...

  20. 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...

  1. 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...

  2. 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...

  3. 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 ...

  4. Observation of a Macroscopically Quantum-Entangled Insulator

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

    method can potentially pave the way for fault-tolerant (topological) quantum computing. ... Cava and M.Z. Hasan, "Observation of Unconventional Quantum Spin Textures in Topological ...

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

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CONFORMAL GROUPS; DIMERS; ENTROPY; WAVE FUNCTIONS; QUANTUM ...

  6. Pressure-Driven Quantum Criticality in Iron-Selenide Superconductors...

    Office of Scientific and Technical Information (OSTI)

    Pressure-Driven Quantum Criticality in Iron-Selenide Superconductors Title: Pressure-Driven Quantum Criticality in Iron-Selenide Superconductors Authors: Guo, Jing ; Chen, Xiao-Jia ...

  7. Emerging Properties of Quantum Matter - Case Studies of Topological...

    Office of Scientific and Technical Information (OSTI)

    Emerging properties in quantum matter is a major theme of modern physics, with the promise ... Country of Publication: United States Language: English Subject: 71 CLASSICAL AND QUANTUM ...

  8. 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, ...

  9. Spin filtering in a double quantum dot device: Numerical renormalizati...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; MATHEMATICAL MODELS; MATHEMATICAL SOLUTIONS; QUANTUM DOTS; ...

  10. Quantum Hall effects in a Weyl semimetal: Possible application...

    Office of Scientific and Technical Information (OSTI)

    Quantum Hall effects in a Weyl semimetal: Possible application in pyrochlore iridates Title: Quantum Hall effects in a Weyl semimetal: Possible application in pyrochlore iridates ...

  11. An Early Quantum Computing Proposal (Technical Report) | SciTech...

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