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Sample records for dft quantum mechanics

  1. 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.

  2. 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.

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

    Office of Scientific and Technical Information (OSTI)

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

  4. 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;...

  5. Multichannel framework for singular quantum mechanics

    SciTech Connect (OSTI)

    Camblong, Horacio E.; Epele, Luis N.; Fanchiotti, Huner; García Canal, Carlos A.; Ordóñez, Carlos R.

    2014-01-15

    A multichannel S-matrix framework for singular quantum mechanics (SQM) subsumes the renormalization and self-adjoint extension methods and resolves its boundary-condition ambiguities. In addition to the standard channel accessible to a distant (“asymptotic”) observer, one supplementary channel opens up at each coordinate singularity, where local outgoing and ingoing singularity waves coexist. The channels are linked by a fully unitary S-matrix, which governs all possible scenarios, including cases with an apparent nonunitary behavior as viewed from asymptotic distances. -- Highlights: •A multichannel framework is proposed for singular quantum mechanics and analogues. •The framework unifies several established approaches for singular potentials. •Singular points are treated as new scattering channels. •Nonunitary asymptotic behavior is subsumed in a unitary multichannel S-matrix. •Conformal quantum mechanics and the inverse quartic potential are highlighted.

  6. Statistical mechanics based on fractional classical and quantum mechanics

    SciTech Connect (OSTI)

    Korichi, Z.; Meftah, M. T.

    2014-03-15

    The purpose of this work is to study some problems in statistical mechanics based on the fractional classical and quantum mechanics. At first stage we have presented the thermodynamical properties of the classical ideal gas and the system of N classical oscillators. In both cases, the Hamiltonian contains fractional exponents of the phase space (position and momentum). At the second stage, in the context of the fractional quantum mechanics, we have calculated the thermodynamical properties for the black body radiation, studied the Bose-Einstein statistics with the related problem of the condensation and the Fermi-Dirac statistics.

  7. 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.

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

    Office of Scientific and Technical Information (OSTI)

    DENSITY MATRIX; DISTRIBUTION FUNCTIONS; FERMILAB; HILBERT SPACE; NUCLEAR PHYSICS; OPTICS; PATH INTEGRALS; PHASE SPACE; PROCESSING; QUANTIZATION; QUANTUM MECHANICS; UNCERTAINTY...

  9. Quantum-Mechanical Interatomic Potentials with Electron Temperature...

    Office of Scientific and Technical Information (OSTI)

    Electron Temperature for Strong Coupling Transition Metals Citation Details In-Document Search Title: Quantum-Mechanical Interatomic Potentials with Electron Temperature for ...

  10. Baryon Spectrum from Superconformal Quantum Mechanics and its...

    Office of Scientific and Technical Information (OSTI)

    Baryon Spectrum from Superconformal Quantum Mechanics and its Light-Front Holographic Embedding Citation Details In-Document Search Title: Baryon Spectrum from Superconformal...

  11. Baryon Spectrum from Superconformal Quantum Mechanics and its...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Baryon Spectrum from Superconformal Quantum Mechanics and its Light-Front Holographic Embedding Citation Details In-Document Search Title: Baryon Spectrum from...

  12. Tampering detection system using quantum-mechanical systems

    DOE Patents [OSTI]

    Humble, Travis S. (Knoxville, TN); Bennink, Ryan S. (Knoxville, TN); Grice, Warren P. (Oak Ridge, TN)

    2011-12-13

    The use of quantum-mechanically entangled photons for monitoring the integrity of a physical border or a communication link is described. The no-cloning principle of quantum information science is used as protection against an intruder's ability to spoof a sensor receiver using a `classical` intercept-resend attack. Correlated measurement outcomes from polarization-entangled photons are used to protect against quantum intercept-resend attacks, i.e., attacks using quantum teleportation.

  13. 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

  14. Quantum-Mechanical Interatomic Potentials with Electron Temperature for

    Office of Scientific and Technical Information (OSTI)

    Strong Coupling Transition Metals (Journal Article) | SciTech Connect Quantum-Mechanical Interatomic Potentials with Electron Temperature for Strong Coupling Transition Metals Citation Details In-Document Search Title: Quantum-Mechanical Interatomic Potentials with Electron Temperature for Strong Coupling Transition Metals Authors: Moriarty, J A ; Hood, R Q ; Yang, L H Publication Date: 2011-06-14 OSTI Identifier: 1184104 Report Number(s): LLNL-JRNL-487130 DOE Contract Number:

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

    Office of Scientific and Technical Information (OSTI)

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

  16. On the hypothesis that quantum mechanism manifests classical mechanics: Numerical approach to the correspondence in search of quantum chaos

    SciTech Connect (OSTI)

    Lee, Sang-Bong

    1993-09-01

    Quantum manifestation of classical chaos has been one of the extensively studied subjects for more than a decade. Yet clear understanding of its nature still remains to be an open question partly due to the lack of a canonical definition of quantum chaos. The classical definition seems to be unsuitable in quantum mechanics partly because of the Heisenberg quantum uncertainty. In this regard, quantum chaos is somewhat misleading and needs to be clarified at the very fundamental level of physics. Since it is well known that quantum mechanics is more fundamental than classical mechanics, the quantum description of classically chaotic nature should be attainable in the limit of large quantum numbers. The focus of my research, therefore, lies on the correspondence principle for classically chaotic systems. The chaotic damped driven pendulum is mainly studied numerically using the split operator method that solves the time-dependent Schroedinger equation. For classically dissipative chaotic systems in which (multi)fractal strange attractors often emerge, several quantum dissipative mechanisms are also considered. For instance, Hoover`s and Kubo-Fox-Keizer`s approaches are studied with some computational analyses. But the notion of complex energy with non-Hermiticity is extensively applied. Moreover, the Wigner and Husimi distribution functions are examined with an equivalent classical distribution in phase-space, and dynamical properties of the wave packet in configuration and momentum spaces are also explored. The results indicate that quantum dynamics embraces classical dynamics although the classicalquantum correspondence fails to be observed in the classically chaotic regime. Even in the semi-classical limits, classically chaotic phenomena would eventually be suppressed by the quantum uncertainty.

  17. A quantum mechanical description of particle spin rotation in channeling

    SciTech Connect (OSTI)

    Silenko, A.Ya.

    1995-04-01

    Spin rotation of spin-1/2 particles involved in planar channeling in straight and bent crystals is described in a consistent quantum mechanical manner. This is done by solving the Dirac equation in the Foldy-Wouthuysen representation, constructing an operator equation of motion for the spin, and calculating the average value of the spin precession frequency. For the case of channeling in bent crystals agreement is observed between the classical and quantum mechanical expressions, provided that the field of the planes is approximated by a harmonic potential. The effect of spin rotation in straight crystals is also examined. 17 refs.

  18. Unstable particles in non-relativistic quantum mechanics?

    SciTech Connect (OSTI)

    Hernandez-Coronado, H.

    2011-10-14

    The Schroedinger equation is up-to-a-phase invariant under the Galilei group. This phase leads to the Bargmann's superselection rule, which forbids the existence of the superposition of states with different mass and implies that unstable particles cannot be described consistently in non-relativistic quantum mechanics (NRQM). In this paper we claim that Bargmann's rule neglects physical effects and that a proper description of non-relativistic quantum mechanics requires to take into account this phase through the Extended Galilei group and the definition of its action on spacetime coordinates.

  19. 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'...

  20. Deformation Quantization: Quantum Mechanic Lives and Works in Phase-Space

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

    (Conference) | SciTech Connect Conference: Deformation Quantization: Quantum Mechanic Lives and Works in Phase-Space Citation Details In-Document Search Title: Deformation Quantization: Quantum Mechanic Lives and Works in Phase-Space Wigner's 1932 quasi-probability Distribution Function in phase-space is a special (Weyl) representation of the density matrix. It has been useful in describing quantum flows in: quantum optics; nuclear physics; decoherence (eg, quantum computing); quantum chaos;

  1. Jarzynski equality in PT-symmetric quantum mechanics

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

    Deffner, Sebastian; Saxena, Avadh

    2015-04-13

    We show that the quantum Jarzynski equality generalizes to PT -symmetric quantum mechanics with unbroken PT -symmetry. In the regime of broken PT -symmetry the Jarzynski equality does not hold as also the CPT -norm is not preserved during the dynamics. These findings are illustrated for an experimentally relevant system – two coupled optical waveguides. It turns out that for these systems the phase transition between the regimes of unbroken and broken PT -symmetry is thermodynamically inhibited as the irreversible work diverges at the critical point.

  2. Methods of quantum mechanics applied to partially coherent light beams

    SciTech Connect (OSTI)

    Gase, R.

    1994-07-01

    Whenever the natural modes of the modal expansion of the cross-spectral density have a common waist, the wave equation in the waist plane has the form of a two-dimensional Schroedinger equation. Thus the results of quantum mechanics and quantum statistics, including the quantized Schroedinger field, can be transferred to partially coherent light. Such conceptions as temperature, entropy, and energy are used advantageously. A subclass of radiation, radiation in thermal equilibrium, is introduced, and, as examples, the Gaussian Schell-model beam and the quasi-rectangle model beam are investigated. The M{sup 2} factor is strongly related to the mean value of energy. 29 refs., 3 figs.

  3. MiniDFT

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

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

  4. 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

  5. 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.

  6. Chan, H. B.; Yelton, J. 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL...

    Office of Scientific and Technical Information (OSTI)

    in microelectromechanical systems Chan, H. B.; Yelton, J. 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Our goal was to explore the strong dependence of the Casimir force...

  7. Quantum-mechanical aspects of classically chaotic driven systems

    SciTech Connect (OSTI)

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

    1987-01-01

    This paper treats atoms and molecules in laser fields as periodically driven quantum systems. The paper concludes by determining that stochastic excitation is possible in quantum systems with quasiperiodic driving. 17 refs. (JDH)

  8. The von Neumann model of measurement in quantum mechanics

    SciTech Connect (OSTI)

    Mello, Pier A.

    2014-01-08

    We describe how to obtain information on a quantum-mechanical system by coupling it to a probe and detecting some property of the latter, using a model introduced by von Neumann, which describes the interaction of the system proper with the probe in a dynamical way. We first discuss single measurements, where the system proper is coupled to one probe with arbitrary coupling strength. The goal is to obtain information on the system detecting the probe position. We find the reduced density operator of the system, and show how Lüders rule emerges as the limiting case of strong coupling. The von Neumann model is then generalized to two probes that interact successively with the system proper. Now we find information on the system by detecting the position-position and momentum-position correlations of the two probes. The so-called 'Wigner's formula' emerges in the strong-coupling limit, while 'Kirkwood's quasi-probability distribution' is found as the weak-coupling limit of the above formalism. We show that successive measurements can be used to develop a state-reconstruction scheme. Finally, we find a generalized transform of the state and the observables based on the notion of successive measurements.

  9. Frequency-domain multiscale quantum mechanics/electromagnetics simulation method

    SciTech Connect (OSTI)

    Meng, Lingyi; Yin, Zhenyu; Yam, ChiYung E-mail: ghc@everest.hku.hk; Koo, SiuKong; Chen, GuanHua E-mail: ghc@everest.hku.hk; Chen, Quan; Wong, Ngai

    2013-12-28

    A frequency-domain quantum mechanics and electromagnetics (QM/EM) method is developed. Compared with the time-domain QM/EM method [Meng et al., J. Chem. Theory Comput. 8, 1190–1199 (2012)], the newly developed frequency-domain QM/EM method could effectively capture the dynamic properties of electronic devices over a broader range of operating frequencies. The system is divided into QM and EM regions and solved in a self-consistent manner via updating the boundary conditions at the QM and EM interface. The calculated potential distributions and current densities at the interface are taken as the boundary conditions for the QM and EM calculations, respectively, which facilitate the information exchange between the QM and EM calculations and ensure that the potential, charge, and current distributions are continuous across the QM/EM interface. Via Fourier transformation, the dynamic admittance calculated from the time-domain and frequency-domain QM/EM methods is compared for a carbon nanotube based molecular device.

  10. Supersymmetric descendants of self-adjointly extended quantum mechanical Hamiltonians

    SciTech Connect (OSTI)

    Al-Hashimi, M.H.; Salman, M.; Shalaby, A.; Wiese, U.-J.

    2013-10-15

    We consider the descendants of self-adjointly extended Hamiltonians in supersymmetric quantum mechanics on a half-line, on an interval, and on a punctured line or interval. While there is a 4-parameter family of self-adjointly extended Hamiltonians on a punctured line, only a 3-parameter sub-family has supersymmetric descendants that are themselves self-adjoint. We also address the self-adjointness of an operator related to the supercharge, and point out that only a sub-class of its most general self-adjoint extensions is physical. Besides a general characterization of self-adjoint extensions and their supersymmetric descendants, we explicitly consider concrete examples, including a particle in a box with general boundary conditions, with and without an additional point interaction. We also discuss bulk-boundary resonances and their manifestation in the supersymmetric descendant. -- Highlights: •Self-adjoint extension theory and contact interactions. •Application of self-adjoint extensions to supersymmetry. •Contact interactions in finite volume with Robin boundary condition.

  11. Quantum mechanical calculations of state-to-state cross sections and rate

    Office of Scientific and Technical Information (OSTI)

    constants for the F + DCl → Cl + DF reaction (Journal Article) | SciTech Connect Quantum mechanical calculations of state-to-state cross sections and rate constants for the F + DCl → Cl + DF reaction Citation Details In-Document Search Title: Quantum mechanical calculations of state-to-state cross sections and rate constants for the F + DCl → Cl + DF reaction We present accurate state-to-state quantum wave packet calculations of integral cross sections and rate constants for the title

  12. Deformation quantization : quantum mechanics lives and works in phase-space.

    SciTech Connect (OSTI)

    Zachos, C.; High Energy Physics

    2002-01-30

    Wigner's quasi-probability distribution function in phase-space is a special (Weyl) representation of the density matrix. It has been useful in describing quantum transport in quantum optics; nuclear physics; decoherence (e.g. quantum computing); quantum chaos; 'Welcher Weg' discussions; semiclassical limits. It is also of importance in signal processing. Nevertheless, a remarkable aspect of its internal logic, pioneered by Moyal, has only emerged in the last quarter-century: It furnishes a third, alternative, formulation of Quantum Mechanics, independent of the conventional Hilbert Space, or Path Integral formulations. In this logically complete and self-standing formulation, one need not choose sides--coordinate or momentum space. It works in full phase-space, accommodating the uncertainty principle. This is an introductory overview of the formulation with simple illustrations.

  13. Deformation Quantization: Quantum Mechanic Lives and Works in Phase-Space

    SciTech Connect (OSTI)

    Zachos, Cosmas (Argonne National Laboratory) [Argonne National Laboratory

    2001-08-01

    Wigner's 1932 quasi-probability Distribution Function in phase-space is a special (Weyl) representation 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' discussions; semiclassical limits. It is also of importance in signal processing. Nevertheless, a remarkable aspect of its internal logic, pioneered by the late Moyal, has only emerged in the last quarter-century: It furnishes a third, alternate, formulation of Quantum Mechanics, independent of the conventional Hilbert Space, or Path Integral formulations. It is logically complete and self-standing, and accommodates the uncertainty principle in an unexpected manner. Simple illustrations of this fact will be detailed.

  14. Facile synthesis and photoluminescence mechanism of graphene quantum dots

    SciTech Connect (OSTI)

    Yang, Ping; Zhou, Ligang; Zhang, Shenli; Pan, Wei Shen, Wenzhong; Wan, Neng

    2014-12-28

    We report a facile hydrothermal synthesis of intrinsic fluorescent graphene quantum dots (GQDs) with two-dimensional morphology. This synthesis uses glucose, concentrate sulfuric acid, and deionized water as reagents. Concentrated sulfuric acid is found to play a key role in controlling the transformation of as-prepared hydrothermal products from amorphous carbon nanodots to well-crystallized GQDs. These GQDs show typical absorption characteristic for graphene, and have nearly excitation-independent ultraviolet and blue intrinsic emissions. Temperature-dependent PL measurements have demonstrated strong electron-electron scattering and electron-phonon interactions, suggesting a similar temperature behavior of GQDs to inorganic semiconductor quantum dots. According to optical studies, the ultraviolet emission is found to originate from the recombination of electron-hole pairs localized in the C=C bonds, while the blue emission is from the electron transition of sp{sup 2} domains.

  15. 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.

  16. The two-electron reduction mechanism of ethylene carbonate: a quantum

    Office of Scientific and Technical Information (OSTI)

    chemistry study. (Journal Article) | SciTech Connect Journal Article: The two-electron reduction mechanism of ethylene carbonate: a quantum chemistry study. Citation Details In-Document Search Title: The two-electron reduction mechanism of ethylene carbonate: a quantum chemistry study. Authors: Leung, Kevin Publication Date: 2012-07-01 OSTI Identifier: 1064316 Report Number(s): SAND2012-5481J Journal ID: ISSN 0009-2614 DOE Contract Number: AC04-94AL85000 Resource Type: Journal Article

  17. A parametric approach to supersymmetric quantum mechanics in the solution of Schrödinger equation

    SciTech Connect (OSTI)

    Tezcan, Cevdet; Sever, Ramazan

    2014-03-15

    We study exact solutions of the Schrödinger equation for some potentials. We introduce a parametric approach to supersymmetric quantum mechanics to calculate energy eigenvalues and corresponding wave functions exactly. As an application we solve Schrödinger equation for the generalized Morse potential, modified Hulthen potential, deformed Rosen-Morse potential and Poschl-Teller potential. The method is simple and effective to get the results.

  18. 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.

  19. 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.

  20. Scattering mechanisms in shallow undoped Si/SiGe quantum wells

    SciTech Connect (OSTI)

    Laroche, Dominique; Huang, S. -H.; Nielsen, Erik; Chuang, Y.; Li, J. -Y.; Liu, C. W.; Lu, Tzu -Ming

    2015-10-07

    We report the magneto-transport study and scattering mechanism analysis of a series of increasingly shallow Si/SiGe quantum wells with depth ranging from ~ 100 nm to ~ 10 nm away from the heterostructure surface. The peak mobility increases with depth, suggesting that charge centers near the oxide/semiconductor interface are the dominant scattering source. The power-law exponent of the electron mobility versus density curve, ? ? n?, is extracted as a function of the depth of the Si quantum well. At intermediate densities, the power-law dependence is characterized by ? ~ 2.3. At the highest achievable densities in the quantum wells buried at intermediate depth, an exponent ? ~ 5 is observed. Lastly, we propose and show by simulations that this increase in the mobility dependence on the density can be explained by a non-equilibrium model where trapped electrons smooth out the potential landscape seen by the two-dimensional electron gas.

  1. The Radical Pair Mechanism and the Avian Chemical Compass: Quantum Coherence and Entanglement

    SciTech Connect (OSTI)

    Zhang, Yiteng; Kais, Sabre; Berman, Gennady Petrovich

    2015-02-02

    We review the spin radical pair mechanism which is a promising explanation of avian navigation. This mechanism is based on the dependence of product yields on 1) the hyperfine interaction involving electron spins and neighboring nuclear spins and 2) the intensity and orientation of the geomagnetic field. One surprising result is that even at ambient conditions quantum entanglement of electron spins can play an important role in avian magnetoreception. This review describes the general scheme of chemical reactions involving radical pairs generated from singlet and triplet precursors; the spin dynamics of the radical pairs; and the magnetic field dependence of product yields caused by the radical pair mechanism. The main part of the review includes a description of the chemical compass in birds. We review: the general properties of the avian compass; the basic scheme of the radical pair mechanism; the reaction kinetics in cryptochrome; quantum coherence and entanglement in the avian compass; and the effects of noise. We believe that the quantum avian compass can play an important role in avian navigation and can also provide the foundation for a new generation of sensitive and selective magnetic-sensing nano-devices.

  2. Structure/Function Studies of Proteins Using Linear Scaling Quantum Mechanical Methodologies

    SciTech Connect (OSTI)

    Merz, K. M.

    2004-07-19

    We developed a linear-scaling semiempirical quantum mechanical (QM) program (DivCon). Using DivCon we can now routinely carry out calculations at the fully QM level on systems containing up to about 15 thousand atoms. We also implemented a Poisson-Boltzmann (PM) method into DivCon in order to compute solvation free energies and electrostatic properties of macromolecules in solution. This new suite of programs has allowed us to bring the power of quantum mechanics to bear on important biological problems associated with protein folding, drug design and enzyme catalysis. Hence, we have garnered insights into biological systems that have been heretofore impossible to obtain using classical simulation techniques.

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

    SciTech Connect (OSTI)

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

    2014-12-15

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

  4. Scattering mechanisms in shallow undoped Si/SiGe quantum wells

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

    Laroche, Dominique; Huang, S. -H.; Nielsen, Erik; Chuang, Y.; Li, J. -Y.; Liu, C. W.; Lu, Tzu -Ming

    2015-10-07

    We report the magneto-transport study and scattering mechanism analysis of a series of increasingly shallow Si/SiGe quantum wells with depth ranging from ~ 100 nm to ~ 10 nm away from the heterostructure surface. The peak mobility increases with depth, suggesting that charge centers near the oxide/semiconductor interface are the dominant scattering source. The power-law exponent of the electron mobility versus density curve, μ ∝ nα, is extracted as a function of the depth of the Si quantum well. At intermediate densities, the power-law dependence is characterized by α ~ 2.3. At the highest achievable densities in the quantum wellsmore » buried at intermediate depth, an exponent α ~ 5 is observed. Lastly, we propose and show by simulations that this increase in the mobility dependence on the density can be explained by a non-equilibrium model where trapped electrons smooth out the potential landscape seen by the two-dimensional electron gas.« less

  5. 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.

  6. 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.

  7. Solutions to position-dependent mass quantum mechanics for a new class of hyperbolic potentials

    SciTech Connect (OSTI)

    Christiansen, H. R.; Grupo de Física Teórica, State University of Ceara , Av. Paranjana 1700, 60740-903 Fortaleza-CE ; Cunha, M. S.

    2013-12-15

    We analytically solve the position-dependent mass (PDM) 1D Schrödinger equation for a new class of hyperbolic potentials V{sub q}{sup p}(x)=?V{sub 0}(sinh{sup p}x/cosh{sup q}x),?p=?2,0,?q?[see C. A. Downing, J. Math. Phys. 54, 072101 (2013)] among several hyperbolic single- and double-wells. For a solitonic mass distribution, m(x)=m{sub 0}?sech{sup 2}(x), we obtain exact analytic solutions to the resulting differential equations. For several members of the class, the quantum mechanical problems map into confluent Heun differential equations. The PDM Poschl-Teller potential is considered and exactly solved as a particular case.

  8. Bound states for multiple Dirac-? wells in space-fractional quantum mechanics

    SciTech Connect (OSTI)

    Tare, Jeffrey D. Esguerra, Jose Perico H.

    2014-01-15

    Using the momentum-space approach, we obtain bound states for multiple Dirac-? wells in the framework of space-fractional quantum mechanics. Introducing first an attractive Dirac-comb potential, i.e., Dirac comb with strength ?g (g > 0), in the space-fractional Schrödinger equation we show that the problem of obtaining eigenenergies of a system with N Dirac-? wells can be reduced to a problem of obtaining the eigenvalues of an N × N matrix. As an illustration we use the present matrix formulation to derive expressions satisfied by the bound-state energies of N = 1, 2, 3 delta wells. We also obtain the corresponding wave functions and express them in terms of Fox's H-function.

  9. Natural star-products on symplectic manifolds and related quantum mechanical operators

    SciTech Connect (OSTI)

    B?aszak, Maciej Doma?ski, Ziemowit

    2014-05-15

    In this paper is considered a problem of defining natural star-products on symplectic manifolds, admissible for quantization of classical Hamiltonian systems. First, a construction of a star-product on a cotangent bundle to an Euclidean configuration space is given with the use of a sequence of pair-wise commuting vector fields. The connection with a covariant representation of such a star-product is also presented. Then, an extension of the construction to symplectic manifolds over flat and non-flat pseudo-Riemannian configuration spaces is discussed. Finally, a coordinate free construction of related quantum mechanical operators from Hilbert space over respective configuration space is presented. -- Highlights: •Invariant representations of natural star-products on symplectic manifolds are considered. •Star-products induced by flat and non-flat connections are investigated. •Operator representations in Hilbert space of considered star-algebras are constructed.

  10. A quantum mechanical model for the relationship between stock price and stock ownership

    SciTech Connect (OSTI)

    Cotfas, Liviu-Adrian

    2012-11-01

    The trade of a fixed stock can be regarded as the basic process that measures its momentary price. The stock price is exactly known only at the time of sale when the stock is between traders, that is, only in the case when the owner is unknown. We show that the stock price can be better described by a function indicating at any moment of time the probabilities for the possible values of price if a transaction takes place. This more general description contains partial information on the stock price, but it also contains partial information on the stock owner. By following the analogy with quantum mechanics, we assume that the time evolution of the function describing the stock price can be described by a Schroedinger type equation.

  11. A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules

    SciTech Connect (OSTI)

    Stauch, Tim; Dreuw, Andreas

    2014-04-07

    The promising field of mechanochemistry suffers from a general lack of understanding of the distribution and propagation of force in a stretched molecule, which limits its applicability up to the present day. In this article, we introduce the JEDI (Judgement of Energy DIstribution) analysis, which is the first quantum chemical method that provides a quantitative understanding of the distribution of mechanical stress energy among all degrees of freedom in a molecule. The method is carried out on the basis of static or dynamic calculations under the influence of an external force and makes use of a Hessian matrix in redundant internal coordinates (bond lengths, bond angles, and dihedral angles), so that all relevant degrees of freedom of a molecule are included and mechanochemical processes can be interpreted in a chemically intuitive way. The JEDI method is characterized by its modest computational effort, with the calculation of the Hessian being the rate-determining step, and delivers, except for the harmonic approximation, exact ab initio results. We apply the JEDI analysis to several example molecules in both static quantum chemical calculations and Born-Oppenheimer Molecular Dynamics simulations in which molecules are subject to an external force, thus studying not only the distribution and the propagation of strain in mechanically deformed systems, but also gaining valuable insights into the mechanochemically induced isomerization of trans-3,4-dimethylcyclobutene to trans,trans-2,4-hexadiene. The JEDI analysis can potentially be used in the discussion of sonochemical reactions, molecular motors, mechanophores, and photoswitches as well as in the development of molecular force probes.

  12. Multiscale modeling of beryllium: quantum mechanics and laser-driven shock experiments using novel diagnostics.

    SciTech Connect (OSTI)

    Swift, D. C.; Paisley, Dennis L.; Kyrala, George A.; Hauer, Allan

    2002-01-01

    Ab initio quantum mechanics was used to construct a thermodynamically complete and rigorous equation of state for beryllium in the hexagonal and body-centred cubic structures, and to predict elastic constants as a function of compression. The equation of state agreed well with Hugoniot data and previously-published equations of state, but the temperatures were significantly different. The hexagonal/bcc phase boundary agreed reasonably well with published data, suggesting that the temperatures in our new equation of state were accurate. Shock waves were induced in single crystals and polycrystalline foils of beryllium, by direct illumination using the TRIDENT laser at Los Alamos. The velocity history at the surface of the sample was measured using a line-imaging VISAR, and transient X-ray diffraction (TXD) records were obtained with a plasma backlighter and X-ray streak cameras. The VISAR records exhibited elastic precursors, plastic waves, phase changes and spall. Dual TXD records were taken, in Bragg and Laue orientations. The Bragg lines moved in response to compression in the uniaxial direction. Because direct laser drive was used, the results had to be interpreted with the aid of radiation hydrodynamics simulations to predict the loading history for each laser pulse. In the experiments where there was evidence of polymorphism in the VISAR record, additional lines appeared in the Bragg and Laue records. The corresponding pressures were consistent with the phase boundary predicted by the quantum mechanical equation of state for beryllium. A model of the response of a single crystal of beryllium to shock loading is being developed using these new theoretical and experimental results. This model will be used in meso-scale studies of the response of the microstructure, allowing us to develop a more accurate representation of the behaviour of polycrystalline beryllium.

  13. Elastic tunneling charge transport mechanisms in silicon quantum dots /SiO{sub 2} thin films and superlattices

    SciTech Connect (OSTI)

    Illera, S. Prades, J. D.; Cirera, A.

    2015-05-07

    The role of different charge transport mechanisms in Si/SiO{sub 2} structures has been studied. A theoretical model based on the Transfer Hamiltonian Formalism has been developed to explain experimental current trends in terms of three different elastic tunneling processes: (1) trap assisted tunneling; (2) transport through an intermediate quantum dot; and (3) direct tunneling between leads. In general, at low fields carrier transport is dominated by the quantum dots whereas, for moderate and high fields, transport through deep traps inherent to the SiO{sub 2} is the most relevant process. Besides, current trends in Si/SiO{sub 2} superlattice structure have been properly reproduced.

  14. Hybrid Quantum Mechanics/Molecular Mechanics-Based Molecular Dynamics Simulation of Acid-Catalyzed Dehydration of Polyols in Liquid Water

    SciTech Connect (OSTI)

    Caratzoulas, Stavros; Courtney, Timothy; Vlachos, Dionisios G.

    2011-01-01

    We use the conversion of protonated glycerol to acrolein for a case study of the mechanism of acid-catalyzed dehydration of polyols in aqueous environments. We employ hybrid Quamtum Mechanics/Molecular Mechanics Molecular Dynamics (QM/MM MD) simulations with biased sampling and perform free energy calculations for the elementary steps of the reaction. We investigate the effects of solvent dynamics and in particular the role of quantum mechanical water in the dehydration mechanism. We present results supporting a mechanism that proceeds via water-mediated proton transfers and thus through an enol intermediate. We find that the first dehydration may take place by two, low-energy pathways requiring, respectively, 20.9 and 18.8 kcal/mol of activation free energy. The second dehydration requires 19.9 kcal/mol of activation free energy while for the overall reaction we compute a free energy change of -8 kcal/mol.

  15. Exact and approximate dynamics of the quantum mechanical O(N...

    Office of Scientific and Technical Information (OSTI)

    conditions consistent with O(N) symmetry, one of them a quantum roll, the other a wave packet initially to one side of the potential minimum, whose center has all coordinates...

  16. 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 Schrödinger equation follows naturally from information geometry.

  17. Quantum Field Theory & Gravity

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

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

  18. Short-time asymptotics of a rigorous path integral for N = 1 supersymmetric quantum mechanics on a Riemannian manifold

    SciTech Connect (OSTI)

    Fine, Dana S.; Sawin, Stephen

    2014-06-15

    Following Feynman's prescription for constructing a path integral representation of the propagator of a quantum theory, a short-time approximation to the propagator for imaginary-time, N = 1 supersymmetric quantum mechanics on a compact, even-dimensional Riemannian manifold is constructed. The path integral is interpreted as the limit of products, determined by a partition of a finite time interval, of this approximate propagator. The limit under refinements of the partition is shown to converge uniformly to the heat kernel for the Laplace-de Rham operator on forms. A version of the steepest descent approximation to the path integral is obtained, and shown to give the expected short-time behavior of the supertrace of the heat kernel.

  19. Quantum Mechanical Calculations of Charge Effects on gating the KcsA channel

    SciTech Connect (OSTI)

    Kariev, Alisher M.; Znamenskiy, Vasiliy S.; Green, Michael E.

    2007-02-06

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. A series of ab initio (density functional) calculations were carried out on side chains of a set of amino acids, plus water, from the (intracellular) gating region of the KcsA K+ channel. Their atomic coordinates, except hydrogen, are known from X-ray structures [D.A. Doyle, J.M. Cabral, R.A. Pfuetzner, A. Kuo, J.M. Gulbis, S.L. Cohen, B.T. Chait, R. MacKinnon, The structure of the potassium channel: molecular basis of K+ conduction and selectivity, Science 280 (1998) 69–77; R. MacKinnon, S.L. Cohen, A. Kuo, A. Lee, B.T. Chait, Structural conservation in prokaryotic and eukaryotic potassium channels, Science 280 (1998) 106–109; Y. Jiang, A. Lee, J. Chen, M. Cadene, B.T. Chait, R. MacKinnon, The open pore conformation of potassium channels. Nature 417 (2001) 523–526], as are the coordinates of some water oxygen atoms. The 1k4c structure is used for the starting coordinates. Quantum mechanical optimization, in spite of the starting configuration, places the atoms in positions much closer to the 1j95, more tightly closed, configuration. This state shows four water molecules forming a “basket” under the Q119 side chains, blocking the channel. When a hydrated K+ approaches this “basket”, the optimized system shows a strong set of hydrogen bonds with the K+ at defined positions, preventing further approach of the K+ to the basket. This optimized structure with hydrated K+ added shows an ice-like 12 molecule nanocrystal of water. If the water molecules exchange, unless they do it as a group, the channel will remain blocked. The “basket” itself appears to be very stable, although it is possible that the K+ with its hydrating water molecules may be more mobile, capable of withdrawing from the gate. It is also not surprising that water essentially freezes, or forms a kind of glue, in a nanometer space; this agrees with experimental results on a rather different, but similarly sized (nm dimensions) system [K.B. Jinesh, J.W.M. Frenken, Capillary condensation in atomic scale friction: how water acts like a glue, Phys. Rev. Lett. 96 (2006) 166103/1–4].

  20. Ordering mechanism of stacked CdSe/ZnS{sub x}Se{sub 1-x} quantum dots: A combined reciprocal-space and real-space approach

    SciTech Connect (OSTI)

    Schmidt, Th.; Roventa, E.; Clausen, T.; Flege, J. I.; Alexe, G.; Rosenauer, A.; Hommel, D.; Falta, J.; Bernstorff, S.; Kuebel, C.

    2005-11-15

    The vertical and lateral ordering of stacked CdSe quantum dot layers embedded in ZnS{sub x}Se{sub 1-x} has been investigated by means of grazing incidence small angle x-ray scattering and transmission electron microscopy. Different growth parameters have been varied in order to elucidate the mechanisms leading to quantum dot correlation. From the results obtained for different numbers of quantum dot layers, we conclude on a self-organized process which leads to increasing ordering for progressive stacking. The dependence on the spacer layer thickness indicates that strain induced by lattice mismatch drives the ordering process, which starts to break down for too thick spacer layers in a thickness range from 45 to 80 A. Typical quantum dot distances in a range from about 110 to 160 A have been found. A pronounced anisotropy of the quantum dot correlation has been observed, with the strongest ordering along the [110] direction. Since an increased ordering is found with increasing growth temperature, the formation of stacking faults as an additional mechanism for quantum dot alignment can be ruled out.

  1. Scaling of volume to surface ratio and doubling time in growing unicellular organisms: Do cells appear quantum-mechanical systems?

    SciTech Connect (OSTI)

    Atanasov, Atanas Todorov

    2014-10-06

    The scaling of physical and biological characteristics of the living organisms is a basic method for searching of new biophysical laws. In series of previous studies the author showed that in Poikilotherms, Mammals and Aves, the volume to surface ratio V×S{sup ?1} (m) of organisms is proportional to their generation time T{sub gt}(s) via growth rate v (m s{sup ?1}): V×S{sup ?1}?=?v{sub gr}×T{sup r}. The power and the correlation coefficients are near to 1.0. Aim of this study is: i) to prove with experimental data the validity of the above equation for Unicellular organisms and ii) to show that perhaps, the cells are quantum-mechanical systems. The data for body mass M (kg), density ? (kg/m{sup 3}), minimum and maximum doubling time T{sub dt} (s) for 50 unicellular organisms are assembled from scientific sources, and the computer program ‘Statistics’ is used for calculations. In result i) the analytical relationship from type: V×S{sup ?1}?=?4.46?10{sup ?11}×T{sub dt} was found, where v{sub gr}?=?4.46×10{sup ?11} m/s and ii) it is shown that the products between cell mass M, cell length expressed by V/S ratio and growth rate v{sub gr} satisfied the Heisenberg uncertainty principle i.e. the inequalities V/S×M×v{sub gr}>h/2? and T{sub dt}×M×v{sub gr}{sup 2}>h/2? are valid, where h= 6.626×10{sup ?34} J?s is the Planck constant. This rise the question: do cells appear quantum-mechanical systems?.

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

    Office of Scientific and Technical Information (OSTI)

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

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

    Office of Scientific and Technical Information (OSTI)

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

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

    Broader source: Energy.gov [DOE]

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

  5. 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.

  6. Origin of the improved photo-catalytic activity of F-doped ZnWO{sub 4}: A quantum mechanical study

    SciTech Connect (OSTI)

    Sun, Honggang; Fan, Weiliu; Li, Yanlu; Cheng, Xiufeng; Li, Pan; Zhao, Xian

    2010-12-15

    Two different mechanisms for improving photo-catalytic activity in different types of F-doped ZnWO{sub 4} are tentatively proposed, based on density function theory calculations. When the lattice O atom is substituted by one F atom, our calculations show that a reduced W{sup 5+} center adjacent to the doped F atom will act as a trap for the photo-induced electron, and will thus result in a reduction of electron-hole recombination and improvement of the photo-catalytic activity. For the interstitial F-doped model, partial F 2p states mixing with O 2p states localize above the top of the valence band and act as the frontier orbital level. Electronic transitions from these localized states induce a red shift of about 54 nm of the optical absorption edge. This work shows that F-doped ZnWO{sub 4} will be a promising photo-catalyst with favorable photo-catalytic activity in the UV region. -- Graphical Abstract: DFT calculations are used to investigate the origin of the improved photo-activity of monoclinic ZnWO{sub 4} induced by the substituted and interstitial F-doping. Two possible mechanisms are tentatively put forward according to the F-doping types. Display Omitted

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

    SciTech Connect (OSTI)

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

    2014-05-14

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

  8. 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.

  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. 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

  11. 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 isn’t empty at all – it’s 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, Fermilab’s 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.

  12. 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.

  13. Proposed mechanism to represent the suppression of dark current density by four orders with low energy light ion (H{sup ?}) implantation in quaternary alloy-capped InAs/GaAs quantum dot infrared photodetectors

    SciTech Connect (OSTI)

    Mandal, A.; Ghadi, H.; Mathur, K.L.; Basu, A.; Subrahmanyam, N.B.V.; Singh, P.; Chakrabarti, S.

    2013-08-01

    Graphical abstract: - Abstract: Here we propose a carrier transport mechanism for low energy H{sup ?} ions implanted InAs/GaAs quantum dot infrared photodetectors supportive of the experimental results obtained. Dark current density suppression of up to four orders was observed in the implanted quantum dot infrared photodetectors, which further demonstrates that they are effectively operational. We concentrated on determining how defect-related material and structural changes attributed to implantation helped in dark current density reduction for InAs/GaAs quantum dot infrared photodetectors. This is the first study to report the electrical carrier transport mechanism of H{sup ?} ion-implanted InAs/GaAs quantum dot infrared photodetectors.

  14. 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.

  15. Emission mechanisms in Al-rich AlGaN/AlN quantum wells assessed by excitation power dependent photoluminescence spectroscopy

    SciTech Connect (OSTI)

    Iwata, Yoshiya; Banal, Ryan G.; Ichikawa, Shuhei; Funato, Mitsuru; Kawakami, Yoichi

    2015-02-21

    The optical properties of Al-rich AlGaN/AlN quantum wells are assessed by excitation-power-dependent time-integrated (TI) and time-resolved (TR) photoluminescence (PL) measurements. Two excitation sources, an optical parametric oscillator and the 4th harmonics of a Ti:sapphire laser, realize a wide range of excited carrier densities between 10{sup 12} and 10{sup 21 }cm{sup −3}. The emission mechanisms change from an exciton to an electron-hole plasma as the excitation power increases. Accordingly, the PL decay time is drastically reduced, and the integrated PL intensities increase in the following order: linearly, super-linearly, linearly again, and sub-linearly. The observed results are well accounted for by rate equations that consider the saturation effect of non-radiative recombination processes. Using both TIPL and TRPL measurements allows the density of non-radiative recombination centers, the internal quantum efficiency, and the radiative recombination coefficient to be reliably extracted.

  16. Quantum Institute

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

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

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

    Office of Scientific and Technical Information (OSTI)

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

  18. 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...

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

    Office of Scientific and Technical Information (OSTI)

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

  20. 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.

  1. 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.

  2. Communication: Practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N{sup 2/3}) storage

    SciTech Connect (OSTI)

    Pederson, Mark R.

    2015-04-14

    It is tacitly accepted that, for practical basis sets consisting of N functions, solution of the two-electron Coulomb problem in quantum mechanics requires storage of O(N{sup 4}) integrals in the small N limit. For localized functions, in the large N limit, or for planewaves, due to closure, the storage can be reduced to O(N{sup 2}) integrals. Here, it is shown that the storage can be further reduced to O(N{sup 2/3}) for separable basis functions. A practical algorithm, that uses standard one-dimensional Gaussian-quadrature sums, is demonstrated. The resulting algorithm allows for the simultaneous storage, or fast reconstruction, of any two-electron Coulomb integral required for a many-electron calculation on processors with limited memory and disk space. For example, for calculations involving a basis of 9171 planewaves, the memory required to effectively store all Coulomb integrals decreases from 2.8 Gbytes to less than 2.4 Mbytes.

  3. Unusual mechanism for H{sub 3}{sup +} formation from ethane as obtained by femtosecond laser pulse ionization and quantum chemical calculations

    SciTech Connect (OSTI)

    Kraus, Peter M.; Schwarzer, Martin C.; Schirmel, Nora; Urbasch, Gunter; Frenking, Gernot; Weitzel, Karl-Michael

    2011-03-21

    The formation of H{sub 3}{sup +} from saturated hydrocarbon molecules represents a prototype of a complex chemical process, involving the breaking and the making of chemical bonds. We present a combined theoretical and experimental investigation providing for the first time an understanding of the mechanism of H{sub 3}{sup +} formation at the molecular level. The experimental approach involves femtosecond laser pulse ionization of ethane leading to H{sub 3}{sup +} ions with kinetic energies on the order of 4 to 6.5 eV. The theoretical approach involves high-level quantum chemical calculation of the complete reaction path. The calculations confirm that the process takes place on the potential energy surface of the ethane dication. A surprising result of the theoretical investigation is, that the transition state of the process can be formally regarded as a H{sub 2} molecule attached to a C{sub 2}H{sub 4}{sup 2+} entity but IRC calculations show that it belongs to the reaction channel yielding C{sub 2}H{sub 3}{sup +}+ H{sub 3}{sup +}. Experimentally measured kinetic energies of the correlated H{sub 3}{sup +} and C{sub 2}H{sub 3}{sup +} ions confirm the reaction path suggested by theory.

  4. Quantum Locality?

    SciTech Connect (OSTI)

    Stapp, Henry

    2011-11-10

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

  5. Smartphone data safety with quantum cryptography

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

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

  6. 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.

  7. Independent dynamic acousto-mechanical and electrostatic control of individual quantum dots in a LiNbO{sub 3}-GaAs hybrid

    SciTech Connect (OSTI)

    Pustiowski, Jens; Müller, Kai; Bichler, Max; Koblmüller, Gregor; Finley, Jonathan J.; Wixforth, Achim; Krenner, Hubert J.

    2015-01-05

    We demonstrate tuning of single quantum dot emission lines by the combined action of the dynamic acoustic field of a radio frequency surface acoustic wave and a static electric field. Both tuning parameters are set all-electrically in a LiNbO{sub 3}-GaAs hybrid device. The surface acoustic wave is excited directly on the strong piezoelectric LiNbO{sub 3} onto which a GaAs-based p-i-n photodiode containing a single layer of quantum dots was epitaxially transferred. We demonstrate dynamic spectral tuning with bandwidths exceeding 3?meV of single quantum dot emission lines due to deformation potential coupling. The center energy of the dynamic spectral oscillation can be independently programmed simply by setting the bias voltage applied to the diode.

  8. 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...

  9. 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...

  10. 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.

  11. 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.

  12. 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.

  13. Weird quantum fluctuations of empty space-maybe (Science/AAAS...

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

    of empty space-maybe (ScienceAAAS) Empty space is anything but, according to quantum mechanics: Instead, it roils with quantum particles flitting in and out of...

  14. ONSET OF CHAOS IN A MODEL OF QUANTUM COMPUTATION G. BERMAN; ET...

    Office of Scientific and Technical Information (OSTI)

    OF CHAOS IN A MODEL OF QUANTUM COMPUTATION G. BERMAN; ET AL 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 99 GENERAL AND MISCELLANEOUSMATHEMATICS, COMPUTING, AND...

  15. 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

  16. 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.

  17. Quantum chaos in the Lorenz equations with symmetry breaking

    SciTech Connect (OSTI)

    Sarkar, S.; Satchell, J.S.

    1987-01-01

    The role of phase diffusion for quantum chaos in the quantum-mechanical model of the laser in the Haken limit is discussed. Fractal properties of the support of the asymptotic attracting probability distribution for the system are studied.

  18. 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.

  19. 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.

  20. Sandia Energy - Quantum Optics

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

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

  1. 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.

  2. Quantum mechanical calculations of state-to-state cross sections and rate constants for the F + DCl → Cl + DF reaction

    SciTech Connect (OSTI)

    Bulut, Niyazi; Kłos, Jacek; Roncero, Octavio

    2015-06-07

    We present accurate state-to-state quantum wave packet calculations of integral cross sections and rate constants for the title reaction. Calculations are carried out on the best available ground 1{sup 2}A′ global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged state-to-state reaction cross sections have been calculated for collision energies up to 0.5 eV and different initial rotational and vibrational excitations, DCl(v = 0, j = 0 − 1; v = 1, j = 0). Also, initial-state resolved rate constants of the title reaction have been calculated in a temperature range of 100-400 K. It is found that the initial rotational excitation of the DCl molecule does not enhance reactivity, in contract to the reaction with the isotopologue HCl in which initial rotational excitation produces an important enhancement. These differences between the isotopologue reactions are analyzed in detail and attributed to the presence of resonances for HCl(v = 0, j), absent in the case of DCl(v = 0, j). For vibrational excited DCl(v = 1, j), however, the reaction cross section increases noticeably, what is also explained by another resonance.

  3. ANALOG QUANTUM NEURON FOR FUNCTIONS APPROXIMATION A. EZHOV; A...

    Office of Scientific and Technical Information (OSTI)

    FOR FUNCTIONS APPROXIMATION A. EZHOV; A. KHROMOV; G. BERMAN 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; IMPLEMENTATION; NERVE CELLS; WAVEGUIDES We describe a system able...

  4. 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;...

  5. University) [Johns Hopkins University] 71 CLASSICAL AND QUANTUM...

    Office of Scientific and Technical Information (OSTI)

    Zlatko (Johns Hopkins University) Johns Hopkins University 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;...

  6. Entanglement, Holography, and the Quantum Phases of Matter Sachdev...

    Office of Scientific and Technical Information (OSTI)

    Matter Sachdev, Subir Harvard University 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS Electrons in many interesting materials, such as the high temperature...

  7. 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.

  8. DFT STUDY REVISES INTERSTITIAL CONFIGURATIONS IN HCP Zr

    SciTech Connect (OSTI)

    Samolyuk, German D; Golubov, Stanislav I; Osetskiy, Yury N; Stoller, Roger E

    2012-06-01

    Analysis of experimental result on microstructure evolution in irradiated Zr and alloys has demonstrated that available knowledge on self-interstitial defects in Zr is in contradiction. We therefore have initiated an extensive theoretical and modeling program to clarify this issue. In this report we present first ab initio calculations results of single SIA configurations in Zr. We demonstrate importance of simulations cell size, applied exchange-correlation functional and simulated c/a ratio. The results obtained demonstrate clearly that the most stable configurations are in basal plane and provide some evidences for enhanced interstitial transport along basal planes. The results obtained will be used in generation a new interatomic potential for Zr to be used in large-scale atomistic modeling of mechanisms relevant for radiation-induced microstructure evolution.

  9. 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.

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

    SciTech Connect (OSTI)

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

    2014-05-14

    Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes of density functional theory calculations are significantly improved by using densities more accurate than the self-consistent densities. We discuss how to identify such cases, and how DC-DFT applies more generally. To illustrate, we calculate potential energy surfaces of 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.

  11. Superfluid {sup 4}He Quantum Interference Grating

    SciTech Connect (OSTI)

    Sato, Yuki; Joshi, Aditya; Packard, Richard

    2008-08-22

    We report the first observation of quantum interference from a grating structure consisting of four weak link junctions in superfluid {sup 4}He. We find that an interference grating can be implemented successfully in a superfluid matter wave interferometer to enhance its sensitivity while trading away some of its dynamic range. We also show that this type of device can be used to measure absolute quantum mechanical phase differences. The results demonstrate the robust nature of superfluid phase coherence arising from quantum mechanics on a macroscopic scale.

  12. Quantum Optics

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

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

  13. An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions

    SciTech Connect (OSTI)

    Sharkey, Keeper L.; Adamowicz, Ludwik; Department of Physics, University of Arizona, Tucson, Arizona 85721

    2014-05-07

    An algorithm for quantum-mechanical nonrelativistic variational calculations of L = 0 and M = 0 states of atoms with an arbitrary number of s electrons and with three p electrons have been implemented and tested in the calculations of the ground {sup 4}S state of the nitrogen atom. The spatial part of the wave function is expanded in terms of all-electrons explicitly correlated Gaussian functions with the appropriate pre-exponential Cartesian angular factors for states with the L = 0 and M = 0 symmetry. The algorithm includes formulas for calculating the Hamiltonian and overlap matrix elements, as well as formulas for calculating the analytic energy gradient determined with respect to the Gaussian exponential parameters. The gradient is used in the variational optimization of these parameters. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all-particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. With that, the mass effect on the total ground-state energy is determined.

  14. 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

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

    SciTech Connect (OSTI)

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

    2014-05-21

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

  16. 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...

  17. Exploring Classically Chaotic Potentials with a Matter Wave Quantum Probe

    SciTech Connect (OSTI)

    Gattobigio, G. L. [Laboratoire de Collisions Agregats Reactivite, CNRS UMR 5589, IRSAMC, Universite de Toulouse (UPS), 118 Route de Narbonne, 31062 Toulouse CEDEX 4 (France); Laboratoire Kastler Brossel, Ecole Normale Superieure, 24 rue Lhomond, 75005 Paris (France); Couvert, A. [Laboratoire Kastler Brossel, Ecole Normale Superieure, 24 rue Lhomond, 75005 Paris (France); Georgeot, B. [Laboratoire de Physique Theorique (IRSAMC), Universite de Toulouse (UPS), 31062 Toulouse (France); CNRS, LPT UMR5152 (IRSAMC), 31062 Toulouse (France); Guery-Odelin, D. [Laboratoire de Collisions Agregats Reactivite, CNRS UMR 5589, IRSAMC, Universite de Toulouse (UPS), 118 Route de Narbonne, 31062 Toulouse CEDEX 4 (France)

    2011-12-16

    We study an experimental setup in which a quantum probe, provided by a quasimonomode guided atom laser, interacts with a static localized attractive potential whose characteristic parameters are tunable. In this system, classical mechanics predicts a transition from regular to chaotic behavior as a result of the coupling between the different degrees of freedom. Our experimental results display a clear signature of this transition. On the basis of extensive numerical simulations, we discuss the quantum versus classical physics predictions in this context. This system opens new possibilities for investigating quantum scattering, provides a new testing ground for classical and quantum chaos, and enables us to revisit the quantum-classical correspondence.

  18. Weird quantum fluctuations of empty space-maybe (Science/AAAS)

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

    Weird quantum fluctuations of empty space-maybe Weird quantum fluctuations of empty space-maybe (Science/AAAS) Empty space is anything but, according to quantum mechanics: Instead, it roils with quantum particles flitting in and out of existence. Now, a team of physicists claims it has measured those fluctuations directly, without disturbing or amplifying them. October 11, 2015 Weird quantum fluctuations of empty space-maybe (Science/AAAS) ADAPTED FROM C. RIEK ET AL., SCIENCE (2015) The setup in

  19. 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,...

  20. 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.

  1. Hybrid Rotaxanes: Interlocked Structures for Quantum Computing?

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

    Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Print Wednesday, 26 August 2009 00:00 Rotaxanes are mechanically interlocked molecular architectures consisting of a dumbbell-shaped molecule, the "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely

  2. Intermediate-band photosensitive device with quantum dots having tunneling barrier embedded in organic matrix

    DOE Patents [OSTI]

    Forrest, Stephen R. (Ann Arbor, MI)

    2008-08-19

    A plurality of quantum dots each have a shell. The quantum dots are embedded in an organic matrix. At least the quantum dots and the organic matrix are photoconductive semiconductors. The shell of each quantum dot is arranged as a tunneling barrier to require a charge carrier (an electron or a hole) at a base of the tunneling barrier in the organic matrix to perform quantum mechanical tunneling to reach the respective quantum dot. A first quantum state in each quantum dot is between a lowest unoccupied molecular orbital (LUMO) and a highest occupied molecular orbital (HOMO) of the organic matrix. Wave functions of the first quantum state of the plurality of quantum dots may overlap to form an intermediate band.

  3. Discontinuous Methods for Accurate, Massively Parallel Quantum Molecular

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

    Dynamics John Pask is Lead Prinicipal Investigator for Discontinuous Methods for Accurate, Massively Parallel Quantum Molecular Dynamics. Discontinuous Methods for Accurate, Massively Parallel Quantum Molecular Dynamics Research We develop and apply a recent breakthrough, the Discontinuous Galerkin electronic structure method, to reach for the first time the required length and time scales to attain a detailed quantum mechanical understanding of the chemistry and dynamics at the SEI layer in

  4. A discussion on the origin of quantum probabilities

    SciTech Connect (OSTI)

    Holik, Federico; Departamento de Matemática - Ciclo Básico Común, Universidad de Buenos Aires - Pabellón III, Ciudad Universitaria, Buenos Aires ; Sáenz, Manuel; Plastino, Angel

    2014-01-15

    We study the origin of quantum probabilities as arising from non-Boolean propositional-operational structures. We apply the method developed by Cox to non distributive lattices and develop an alternative formulation of non-Kolmogorovian probability measures for quantum mechanics. By generalizing the method presented in previous works, we outline a general framework for the deduction of probabilities in general propositional structures represented by lattices (including the non-distributive case). -- Highlights: •Several recent works use a derivation similar to that of R.T. Cox to obtain quantum probabilities. •We apply Cox’s method to the lattice of subspaces of the Hilbert space. •We obtain a derivation of quantum probabilities which includes mixed states. •The method presented in this work is susceptible to generalization. •It includes quantum mechanics and classical mechanics as particular cases.

  5. The two-electron reduction mechanism of ethylene carbonate: a...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: The two-electron reduction mechanism of ethylene carbonate: a quantum chemistry study. Citation Details In-Document Search Title: The two-electron reduction ...

  6. Quantum ESPRESSO/PWscf

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

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

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

    SciTech Connect (OSTI)

    Vijayakumar, M.; Hu, Jian Z.

    2013-10-15

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

  8. 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.

  9. 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.

  10. 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.

  11. Real-time and imaginary-time quantum hierarchal Fokker-Planck...

    Office of Scientific and Technical Information (OSTI)

    ... OF MOTION; FLUCTUATIONS; FOKKER-PLANCK EQUATION; FREE ENERGY; HARMONIC OSCILLATORS; MARKOV PROCESS; NUMERICAL SOLUTION; PHASE SPACE; POTENTIALS; QUANTUM MECHANICS; RESPONSE ...

  12. CONTROL OF NON-RESONANT EFFECTS IN A NUCLERA SPIN QUANTUM COMPUTER...

    Office of Scientific and Technical Information (OSTI)

    COMPUTER WITH A LARGE NUMBER OF QUBITS G. BERMAN; ET AL 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 99 GENERAL AND MISCELLANEOUSMATHEMATICS, COMPUTING, AND...

  13. 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)

  14. 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

  15. Quantum work statistics of charged Dirac particles in time-dependent fields

    SciTech Connect (OSTI)

    Deffner, Sebastian; Saxena, Avadh

    2015-09-28

    The quantum Jarzynski equality is an important theorem of modern quantum thermodynamics. We show that the Jarzynski equality readily generalizes to relativistic quantum mechanics described by the Dirac equation. After establishing the conceptual framework we solve a pedagogical, yet experimentally relevant, system analytically. As a main result we obtain the exact quantum work distributions for charged particles traveling through a time-dependent vector potential evolving under Schrödinger as well as under Dirac dynamics, and for which the Jarzynski equality is verified. Thus, special emphasis is put on the conceptual and technical subtleties arising from relativistic quantum mechanics.

  16. Quantum work statistics of charged Dirac particles in time-dependent fields

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

    Deffner, Sebastian; Saxena, Avadh

    2015-09-28

    The quantum Jarzynski equality is an important theorem of modern quantum thermodynamics. We show that the Jarzynski equality readily generalizes to relativistic quantum mechanics described by the Dirac equation. After establishing the conceptual framework we solve a pedagogical, yet experimentally relevant, system analytically. As a main result we obtain the exact quantum work distributions for charged particles traveling through a time-dependent vector potential evolving under Schrödinger as well as under Dirac dynamics, and for which the Jarzynski equality is verified. Thus, special emphasis is put on the conceptual and technical subtleties arising from relativistic quantum mechanics.

  17. 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.

  18. 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.

  19. (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.

  20. 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).

  1. Quantum Dots: Theory

    SciTech Connect (OSTI)

    Vukmirovic, Nenad; Wang, Lin-Wang

    2009-11-10

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

  2. 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

  3. 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.

  4. 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.

  5. Prediction of {sup 2}D Rydberg energy levels of {sup 6}Li and {sup 7}Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

    SciTech Connect (OSTI)

    Bubin, Sergiy; Sharkey, Keeper L.; Adamowicz, Ludwik

    2013-04-28

    Very accurate variational nonrelativistic finite-nuclear-mass calculations employing all-electron explicitly correlated Gaussian basis functions are carried out for six Rydberg {sup 2}D states (1s{sup 2}nd, n= 6, Horizontal-Ellipsis , 11) of the {sup 7}Li and {sup 6}Li isotopes. The exponential parameters of the Gaussian functions are optimized using the variational method with the aid of the analytical energy gradient determined with respect to these parameters. The experimental results for the lower states (n= 3, Horizontal-Ellipsis , 6) and the calculated results for the higher states (n= 7, Horizontal-Ellipsis , 11) fitted with quantum-defect-like formulas are used to predict the energies of {sup 2}D 1s{sup 2}nd states for {sup 7}Li and {sup 6}Li with n up to 30.

  6. 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

  7. 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.

  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. 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 Lyapunov’s instability of trajectories. Numerical criteria of quantum chaos that follow from the proposed concept are analyzed.

  10. 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...

  11. Sandia Energy - 'Giant' Nanocrystal Quantum Dots

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

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

  12. Full counting statistics as a probe of quantum coherence in a side-coupled double quantum dot system

    SciTech Connect (OSTI)

    Xue, Hai-Bin

    2013-12-15

    We study theoretically the full counting statistics of electron transport through side-coupled double quantum dot (QD) based on an efficient particle-number-resolved master equation. It is demonstrated that the high-order cumulants of transport current are more sensitive to the quantum coherence than the average current, which can be used to probe the quantum coherence of the considered double QD system. Especially, quantum coherence plays a crucial role in determining whether the super-Poissonian noise occurs in the weak inter-dot hopping coupling regime depending on the corresponding QD-lead coupling, and the corresponding values of super-Poissonian noise can be relatively enhanced when considering the spins of conduction electrons. Moreover, this super-Poissonian noise bias range depends on the singly-occupied eigenstates of the system, which thus suggests a tunable super-Poissonian noise device. The occurrence-mechanism of super-Poissonian noise can be understood in terms of the interplay of quantum coherence and effective competition between fast-and-slow transport channels. -- Highlights: •The FCS can be used to probe the quantum coherence of side-coupled double QD system. •Probing quantum coherence using FCS may permit experimental tests in the near future. •The current noise characteristics depend on the quantum coherence of this QD system. •The super-Poissonian noise can be enhanced when considering conduction electron spin. •The side-coupled double QD system suggests a tunable super-Poissonian noise device.

  13. 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.

  14. 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.

  15. Classical and quantum chaos in atomic systems

    SciTech Connect (OSTI)

    Delande, D.; Buchleitner, A. [Universite Pierre et Marie Curie, Paris (France)

    1994-12-31

    Atomic systems played a major role in the birth and growth of quantum mechanics. One central idea was to relate the well-known classical motion of the electron of a hydrogen atom--an ellipsis around the nucleus--to the experimentally observed quantization of the energy levels. This is the aim of the Bohr and Bohr-Sommerfeld models. These simple semiclassical models were unable to make any reliable prediction on the energy spectrum of the next simplest atom, helium. Because of the great success of quantum mechanics, the problem of correspondence between the classical and the quantal dynamics has not received much attention in the last 60 years. The fundamental question is (Gutzwiller, 1990). How can classical mechanics be understood as a limiting case within quantum mechanics? For systems with time-independent one-dimensional dynamics like the harmonic oscillator and the hydrogen atom, the correspondence is well understood. The restriction to such simple cases creates the erroneous impression that the classical behavior of simple systems is entirely comprehensible and easily described. During the last 20 years it has been recognized that this in not true and that a complex behavior can be obtained from simple equations of motion. This usually happens when the motion is chaotic, that is, unpredictable on a long time scale although perfectly deterministic (Henon, 1983). A major problem is that of understanding how the regular or chaotic behavior of the classical system is manifest in its quantum properties, especially in the semiclassical limit. 53 refs., 15 figs., 1 tab.

  16. 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 "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely organic, the physical properties desirable in molecular machines are mostly found in inorganic

  17. 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 "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely organic, the physical properties desirable in molecular machines are mostly found in inorganic

  18. 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 "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely organic, the physical properties desirable in molecular machines are mostly found in inorganic

  19. Hybrid Rotaxanes: Interlocked Structures for Quantum Computing?

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

    Hybrid Rotaxanes: Interlocked Structures for Quantum Computing? Print Rotaxanes are mechanically interlocked molecular architectures consisting of a dumbbell-shaped molecule, the "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely organic, the physical properties desirable in molecular machines are mostly found in inorganic

  20. 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 "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely organic, the physical properties desirable in molecular machines are mostly found in inorganic

  1. 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 "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely organic, the physical properties desirable in molecular machines are mostly found in inorganic

  2. 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 "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely organic, the physical properties desirable in molecular machines are mostly found in inorganic

  3. 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 "axle," that threads through a ring called a macrocycle. Because the rings can spin around and slide along the axle, rotaxanes are promising components of molecular machines. While most rotaxanes have been entirely organic, the physical properties desirable in molecular machines are mostly found in inorganic

  4. Understanding the Mechanism of Human P450 CYP1A2 Using Coupled...

    Office of Scientific and Technical Information (OSTI)

    we developed a dynamic quantum-classical (QMMM) hybrid method, in which ab initio molecular dynamics are coupled with classical molecular mechanics. This will provide the...

  5. 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 = 1–6, 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 carbon–oxygen covalent bond compared to EC-. In ab initio molecular dynamics (AIMD) simulations of EC- solvated in liquid EC, large fluctuations in the carbonyl carbon–oxygen 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.

  6. 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.

  7. Statistical behavior in deterministic quantum systems with few degrees of freedom

    SciTech Connect (OSTI)

    Jensen, R.V.; Shankar, R.

    1985-04-29

    Numerical studies of the dynamics of finite quantum spin chains are presented which show that quantum systems with few degrees of freedom (N = 7) can be described by equilibrium statistical mechanics. The success of the statistical description is seen to depend on the interplay between the initial state, the observable, and the Hamiltonian. This work clarifies the impact of integrability and conservation laws on statistical behavior. The relation to quantum chaos is also discussed.

  8. Partition-of-unity finite-element method for large scale quantum molecular

    Office of Scientific and Technical Information (OSTI)

    dynamics on massively parallel computational platforms (Technical Report) | SciTech Connect Technical Report: Partition-of-unity finite-element method for large scale quantum molecular dynamics on massively parallel computational platforms Citation Details In-Document Search Title: Partition-of-unity finite-element method for large scale quantum molecular dynamics on massively parallel computational platforms Over the course of the past two decades, quantum mechanical calculations have

  9. 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.

  10. 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.

  11. 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%.

  12. 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...

  13. 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.

  14. Bell's Theorem, Entaglement, Quantum Teleportation and All That

    ScienceCinema (OSTI)

    Anthony Leggett

    2010-01-08

    One of the most surprising aspects of quantum mechanics is that under certain circumstances it does not allow individual physical systems, even when isolated, to possess properties in their own right. This feature, first clearly appreciated by John Bell in 1964, has in the last three decades been tested experimentally and found (in most people's opinion) to be spectacularly confirmed. More recently it has been realized that it permits various operations which are classically impossible, such as "teleportation" and secure-in-principle cryptography. This talk is a very basic introduction to the subject, which requires only elementary quantum mechanics.

  15. 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}

  16. Quantum phase transitions in Bose-Fermi systems

    SciTech Connect (OSTI)

    Petrellis, D.; Leviatan, A.; Iachello, F.

    2011-04-15

    Research Highlights: > We study quantum phase transitions in a system of N bosons and a single-j fermion. > Classical order parameters and correlation diagrams of quantum levels are determined. > The odd fermion strongly influences the location and nature of the phase transition. > Experimental evidence for the U(5)-SU(3) transition in odd-even nuclei is presented. - Abstract: Quantum phase transitions in a system of N bosons with angular momentum L = 0, 2 (s, d) and a single fermion with angular momentum j are investigated both classically and quantum mechanically. It is shown that the presence of the odd fermion strongly influences the location and nature of the phase transition, especially the critical value of the control parameter at which the phase transition occurs. Experimental evidence for the U(5)-SU(3) (spherical to axially-deformed) transition in odd-even nuclei is presented.

  17. Acceleration of positrons by a relativistic electron beam in the presence of quantum effects

    SciTech Connect (OSTI)

    Niknam, A. R.; Aki, H.; Khorashadizadeh, S. M.

    2013-09-15

    Using the quantum magnetohydrodynamic model and obtaining the dispersion relation of the Cherenkov and cyclotron waves, the acceleration of positrons by a relativistic electron beam is investigated. The Cherenkov and cyclotron acceleration mechanisms of positrons are compared together. It is shown that growth rate and, therefore, the acceleration of positrons can be increased in the presence of quantum effects.

  18. 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.

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

    Office of Scientific and Technical Information (OSTI)

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

  20. Mechanism of water oxidation by [Ru(bda)(L)₂]: The return of the "blue dimer"

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

    Concepcion, Javier J.; Zhong, Diane K.; Szalda, David J.; Muckerman, James T.; Fujita, Etsuko

    2015-02-05

    We describe here a combined solution-surface-DFT calculations study for complexes of the type [Ru(bda)(L)₂] including X-ray structure of intermediates, their reactivity, as well as pH-dependent electrochemistry and spectroelectrochemistry. These studies shed light on the mechanism of water oxidation by [Ru(bda)(L)₂], revealing key features unavailable from solution studies with sacrificial oxidants.

  1. 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.

  2. 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)

  3. 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.

  4. 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.

  5. Energy concentration in composite quantum systems

    SciTech Connect (OSTI)

    Kurcz, Andreas; Beige, Almut; Capolupo, Antonio; Vitiello, Giuseppe; Del Giudice, Emilio

    2010-06-15

    The spontaneous emission of photons from optical cavities and from trapped atoms has been studied extensively in the framework of quantum optics. Theoretical predictions based on the rotating wave approximation (RWA) are, in general, in very good agreement with experimental findings. However, current experiments aim at combining better and better cavities with large numbers of tightly confined atoms. Here we predict an energy concentrating mechanism in the behavior of such a composite quantum system which cannot be described by the RWA. Its result is the continuous leakage of photons through the cavity mirrors, even in the absence of external driving. We conclude with a discussion of the predicted phenomenon in the context of thermodynamics.

  6. Classical and quantum chaos in a circular billiard with a straight cut

    SciTech Connect (OSTI)

    Ree, S.; Reichl, L.E. [Center for Studies in Statistical Mechanics and Complex Systems, The University of Texas at Austin, Austin, Texas 78712 (United States)] [Center for Studies in Statistical Mechanics and Complex Systems, The University of Texas at Austin, Austin, Texas 78712 (United States)

    1999-08-01

    We study classical and quantum dynamics of a particle in a circular billiard with a straight cut. Classically, this system can be integrable, nonintegrable with {ital soft chaos}, or nonintegrable with {ital hard chaos} as we vary the size of the cut. We plot Poincar{acute e} surfaces of section to study chaos. Quantum mechanically, we look at Husimi plots, and also use the quantum web, the technique primarily used in spin systems so far, to try to see differences in quantum manifestations of soft and hard chaos. {copyright} {ital 1999} {ital The American Physical Society}

  7. Stationary self-focusing of intense laser beam in cold quantum plasma using ramp density profile

    SciTech Connect (OSTI)

    Habibi, M.; Ghamari, F.

    2012-10-15

    By using a transient density profile, we have demonstrated stationary self-focusing of an electromagnetic Gaussian beam in cold quantum plasma. The paper is devoted to the prospects of using upward increasing ramp density profile of an inhomogeneous nonlinear medium with quantum effects in self-focusing mechanism of high intense laser beam. We have found that the upward ramp density profile in addition to quantum effects causes much higher oscillation and better focusing of laser beam in cold quantum plasma in comparison to that in the classical relativistic case. Our computational results reveal the importance and influence of formation of electron density profiles in enhancing laser self-focusing.

  8. Real-time and imaginary-time quantum hierarchal Fokker-Planck equations

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Real-time and imaginary-time quantum hierarchal Fokker-Planck equations Citation Details In-Document Search Title: Real-time and imaginary-time quantum hierarchal Fokker-Planck equations We consider a quantum mechanical system represented in phase space (referred to hereafter as "Wigner space"), coupled to a harmonic oscillator bath. We derive quantum hierarchal Fokker-Planck (QHFP) equations not only in real time but also in imaginary time,

  9. "Adiabatic Quantum Computing with the D-Wave One" | Princeton Plasma

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

    Physics Lab December 5, 2012, 4:15pm to 5:30pm Colloquia MSG Auditorium "Adiabatic Quantum Computing with the D-Wave One" Professor Robert F. Lucas University of Southern California Dr. Federico Spedalieri University of Southern California Presentation: File WC05DEC2012_FSpedalieri.pptx The USC-Lockheed Martin Quantum Computing Center has taken delivery of a D-Wave One adiabatic quantum computer. In this talk, we will report on our experience assessing the quantum mechanical

  10. Intermediate-band photosensitive device with quantum dots embedded in energy fence barrier

    DOE Patents [OSTI]

    Forrest, Stephen R. (Ann Arbor, MI); Wei, Guodan (Ann Arbor, MI)

    2010-07-06

    A plurality of layers of a first semiconductor material and a plurality of dots-in-a-fence barriers disposed in a stack between a first electrode and a second electrode. Each dots-in-a-fence barrier consists essentially of a plurality of quantum dots of a second semiconductor material embedded between and in direct contact with two layers of a third semiconductor material. Wave functions of the quantum dots overlap as at least one intermediate band. The layers of the third semiconductor material are arranged as tunneling barriers to require a first electron and/or a first hole in a layer of the first material to perform quantum mechanical tunneling to reach the second material within a respective quantum dot, and to require a second electron and/or a second hole in a layer of the first semiconductor material to perform quantum mechanical tunneling to reach another layer of the first semiconductor material.

  11. 'Giant' Nanocrystal Quantum Dots

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

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

  12. 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.

  13. Spatially indirect excitons in coupled quantum wells

    SciTech Connect (OSTI)

    Lai, Chih-Wei Eddy

    2004-03-01

    Microscopic quantum phenomena such as interference or phase coherence between different quantum states are rarely manifest in macroscopic systems due to a lack of significant correlation between different states. An exciton system is one candidate for observation of possible quantum collective effects. In the dilute limit, excitons in semiconductors behave as bosons and are expected to undergo Bose-Einstein condensation (BEC) at a temperature several orders of magnitude higher than for atomic BEC because of their light mass. Furthermore, well-developed modern semiconductor technologies offer flexible manipulations of an exciton system. Realization of BEC in solid-state systems can thus provide new opportunities for macroscopic quantum coherence research. In semiconductor coupled quantum wells (CQW) under across-well static electric field, excitons exist as separately confined electron-hole pairs. These spatially indirect excitons exhibit a radiative recombination time much longer than their thermal relaxation time a unique feature in direct band gap semiconductor based structures. Their mutual repulsive dipole interaction further stabilizes the exciton system at low temperature and screens in-plane disorder more effectively. All these features make indirect excitons in CQW a promising system to search for quantum collective effects. Properties of indirect excitons in CQW have been analyzed and investigated extensively. The experimental results based on time-integrated or time-resolved spatially-resolved photoluminescence (PL) spectroscopy and imaging are reported in two categories. (i) Generic indirect exciton systems: general properties of indirect excitons such as the dependence of exciton energy and lifetime on electric fields and densities were examined. (ii) Quasi-two-dimensional confined exciton systems: highly statistically degenerate exciton systems containing more than tens of thousands of excitons within areas as small as (10 micrometer){sup 2} were observed. The spatial and energy distributions of optically active excitons were used as thermodynamic quantities to construct a phase diagram of the exciton system, demonstrating the existence of distinct phases. Optical and electrical properties of the CQW sample were examined thoroughly to provide deeper understanding of the formation mechanisms of these cold exciton systems. These insights offer new strategies for producing cold exciton systems, which may lead to opportunities for the realization of BEC in solid-state systems.

  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. Quantum error-correcting codes and devices

    DOE Patents [OSTI]

    Gottesman, Daniel (Los Alamos, NM)

    2000-10-03

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

  16. 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...

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

    Office of Scientific and Technical Information (OSTI)

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

  18. 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...

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

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

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

  20. 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...

  1. Infrared microcalorimetric spectroscopy using quantum cascade...

    Office of Scientific and Technical Information (OSTI)

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

  2. 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

  3. 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.

  4. Quantum emitters dynamically coupled to a quantum field

    SciTech Connect (OSTI)

    Acevedo, O. L.; Quiroga, L.; Rodríguez, 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 system’s 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.

  5. 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.

  6. 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.

  7. 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.

  8. Generalized space and linear momentum operators in quantum mechanics

    SciTech Connect (OSTI)

    Costa, Bruno G. da

    2014-06-15

    We propose a modification of a recently introduced generalized translation operator, by including a q-exponential factor, which implies in the definition of a Hermitian deformed linear momentum operator p{sup ^}{sub q}, and its canonically conjugate deformed position operator x{sup ^}{sub q}. A canonical transformation leads the Hamiltonian of a position-dependent mass particle to another Hamiltonian of a particle with constant mass in a conservative force field of a deformed phase space. The equation of motion for the classical phase space may be expressed in terms of the generalized dual q-derivative. A position-dependent mass confined in an infinite square potential well is shown as an instance. Uncertainty and correspondence principles are analyzed.

  9. Quantum mechanical calculations of state-to-state cross sections...

    Office of Scientific and Technical Information (OSTI)

    of Maryland, College Park, Maryland 20742-2021 (United States) Instituto de Fsica Fundamental (IFF-CSIC), C.S.I.C., Serrano 123, 28006 Madrid (Spain) Publication Date: ...

  10. Quantum-mechanical picture of peripheral chiral dynamics (Journal...

    Office of Scientific and Technical Information (OSTI)

    nature of chiral dynamics pion momenta k O(M) and could be observed in form factor measurements at low momentum transfer. Authors: Granados, Carlos 1 ; Weiss,...

  11. Effect of Cusps in Time-Dependent Quantum Mechanics (Journal...

    Office of Scientific and Technical Information (OSTI)

    Publication Date: 2012-02-09 OSTI Identifier: 1099133 Type: Publisher's Accepted Manuscript Journal Name: Physical Review Letters Additional Journal Information: Journal Volume: ...

  12. Quantum-Mechanical Interatomic Potentials with Electron Temperature...

    Office of Scientific and Technical Information (OSTI)

    Technical Information Service, Springfield, VA at www.ntis.gov. Authors: Moriarty, J A ; Hood, R Q ; Yang, L H Publication Date: 2011-06-14 OSTI Identifier: 1184104 Report...

  13. 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.

  14. 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.

  15. Mechanical memory

    DOE Patents [OSTI]

    Gilkey, Jeffrey C.; Duesterhaus, Michelle A.; Peter, Frank J.; Renn, Rosemarie A.; Baker, Michael S.

    2006-08-15

    A first-in-first-out (FIFO) microelectromechanical memory apparatus (also termed a mechanical memory) is disclosed. The mechanical memory utilizes a plurality of memory cells, with each memory cell having a beam which can be bowed in either of two directions of curvature to indicate two different logic states for that memory cell. The memory cells can be arranged around a wheel which operates as a clocking actuator to serially shift data from one memory cell to the next. The mechanical memory can be formed using conventional surface micromachining, and can be formed as either a nonvolatile memory or as a volatile memory.

  16. Mechanical memory

    DOE Patents [OSTI]

    Gilkey, Jeffrey C.; Duesterhaus, Michelle A.; Peter, Frank J.; Renn, Rosemarie A.; Baker, Michael S.

    2006-05-16

    A first-in-first-out (FIFO) microelectromechanical memory apparatus (also termed a mechanical memory) is disclosed. The mechanical memory utilizes a plurality of memory cells, with each memory cell having a beam which can be bowed in either of two directions of curvature to indicate two different logic states for that memory cell. The memory cells can be arranged around a wheel which operates as a clocking actuator to serially shift data from one memory cell to the next. The mechanical memory can be formed using conventional surface micromachining, and can be formed as either a nonvolatile memory or as a volatile memory.

  17. Quantum effects in unimolecular reaction dynamics

    SciTech Connect (OSTI)

    Gezelter, J.D.

    1995-12-01

    This work is primarily concerned with the development of models for the quantum dynamics of unimolecular isomerization and photodissociation reactions. We apply the rigorous quantum methodology of a Discrete Variable Representation (DVR) with Absorbing Boundary Conditions (ABC) to these models in an attempt to explain some very surprising results from a series of experiments on vibrationally excited ketene. Within the framework of these models, we are able to identify the experimental signatures of tunneling and dynamical resonances in the energy dependence of the rate of ketene isomerization. Additionally, we investigate the step-like features in the energy dependence of the rate of dissociation of triplet ketene to form {sup 3}B{sub 1} CH{sub 2} + {sup 1}{sigma}{sup +} CO that have been observed experimentally. These calculations provide a link between ab initio calculations of the potential energy surfaces and the experimentally observed dynamics on these surfaces. Additionally, we develop an approximate model for the partitioning of energy in the products of photodissociation reactions of large molecules with appreciable barriers to recombination. In simple bond cleavage reactions like CH{sub 3}COCl {yields} CH{sub 3}CO + Cl, the model does considerably better than other impulsive and statistical models in predicting the energy distribution in the products. We also investigate ways of correcting classical mechanics to include the important quantum mechanical aspects of zero-point energy. The method we investigate is found to introduce a number of undesirable dynamical artifacts including a reduction in the above-threshold rates for simple reactions, and a strong mixing of the chaotic and regular energy domains for some model problems. We conclude by discussing some of the directions for future research in the field of theoretical chemical dynamics.

  18. 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.

  19. Quantum technology and its applications

    SciTech Connect (OSTI)

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

    2010-12-10

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

  20. 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.

  1. Practical issues in quantum-key-distribution postprocessing

    SciTech Connect (OSTI)

    Fung, C.-H. Fred; Chau, H. F. [Department of Physics and Center of Theoretical and Computational Physics, University of Hong Kong, Pokfulam Road (Hong Kong); Ma Xiongfeng [Institute for Quantum Computing and Department of Physics and Astronomy, University of Waterloo, 200 University Ave W., Waterloo, Ontario, Canada N2L 3G1 (Canada)

    2010-01-15

    Quantum key distribution (QKD) is a secure key generation method between two distant parties by wisely exploiting properties of quantum mechanics. In QKD, experimental measurement outcomes on quantum states are transformed by the two parties to a secret key. This transformation is composed of many logical steps (as guided by security proofs), which together will ultimately determine the length of the final secret key and its security. We detail the procedure for performing such classical postprocessing taking into account practical concerns (including the finite-size effect and authentication and encryption for classical communications). This procedure is directly applicable to realistic QKD experiments and thus serves as a recipe that specifies what postprocessing operations are needed and what the security level is for certain lengths of the keys. Our result is applicable to the BB84 protocol with a single or entangled photon source.

  2. Agreement Mechanisms

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

    Agreement Mechanisms Agreement Mechanisms World-class experts and capabilities countering all aspects of explosive threats, and aiming predominantly at enhanced detection capabilities. CRADA: Cooperative Research and Development Agreement What is it? Work performed in collaboration with a sponsor. What does it do? Enables Los Alamos staff to participate with industry, academia, and nonprofit entities on collaborative R&D activities of mutual benefit. When is it used? An organization's

  3. 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 Hückel model, approximated by the negative of the inverse of the Hückel 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.

  4. 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.

  5. 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.

  6. Quantum fluctuations and isotope effects in ab initio descriptions of water

    SciTech Connect (OSTI)

    Wang, Lu; Markland, Thomas E.; Ceriotti, Michele

    2014-09-14

    Isotope substitution is extensively used to investigate the microscopic behavior of hydrogen bonded systems such as liquid water. The changes in structure and stability of these systems upon isotope substitution arise entirely from the quantum mechanical nature of the nuclei. Here, we provide a fully ab initio determination of the isotope exchange free energy and fractionation ratio of hydrogen and deuterium in water treating exactly nuclear quantum effects and explicitly modeling the quantum nature of the electrons. This allows us to assess how quantum effects in water manifest as isotope effects, and unravel how the interplay between electronic exchange and correlation and nuclear quantum fluctuations determine the structure of the hydrogen bond in water.

  7. A Compact Code for Simulations of Quantum Error Correction in Classical Computers

    SciTech Connect (OSTI)

    Nyman, Peter

    2009-03-10

    This study considers implementations of error correction in a simulation language on a classical computer. Error correction will be necessarily in quantum computing and quantum information. We will give some examples of the implementations of some error correction codes. These implementations will be made in a more general quantum simulation language on a classical computer in the language Mathematica. The intention of this research is to develop a programming language that is able to make simulations of all quantum algorithms and error corrections in the same framework. The program code implemented on a classical computer will provide a connection between the mathematical formulation of quantum mechanics and computational methods. This gives us a clear uncomplicated language for the implementations of algorithms.

  8. 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.

  9. Computational mechanics

    SciTech Connect (OSTI)

    Goudreau, G.L.

    1993-03-01

    The Computational Mechanics thrust area sponsors research into the underlying solid, structural and fluid mechanics and heat transfer necessary for the development of state-of-the-art general purpose computational software. The scale of computational capability spans office workstations, departmental computer servers, and Cray-class supercomputers. The DYNA, NIKE, and TOPAZ codes have achieved world fame through our broad collaborators program, in addition to their strong support of on-going Lawrence Livermore National Laboratory (LLNL) programs. Several technology transfer initiatives have been based on these established codes, teaming LLNL analysts and researchers with counterparts in industry, extending code capability to specific industrial interests of casting, metalforming, and automobile crash dynamics. The next-generation solid/structural mechanics code, ParaDyn, is targeted toward massively parallel computers, which will extend performance from gigaflop to teraflop power. Our work for FY-92 is described in the following eight articles: (1) Solution Strategies: New Approaches for Strongly Nonlinear Quasistatic Problems Using DYNA3D; (2) Enhanced Enforcement of Mechanical Contact: The Method of Augmented Lagrangians; (3) ParaDyn: New Generation Solid/Structural Mechanics Codes for Massively Parallel Processors; (4) Composite Damage Modeling; (5) HYDRA: A Parallel/Vector Flow Solver for Three-Dimensional, Transient, Incompressible Viscous How; (6) Development and Testing of the TRIM3D Radiation Heat Transfer Code; (7) A Methodology for Calculating the Seismic Response of Critical Structures; and (8) Reinforced Concrete Damage Modeling.

  10. Computational mechanics

    SciTech Connect (OSTI)

    Raboin, P J

    1998-01-01

    The Computational Mechanics thrust area is a vital and growing facet of the Mechanical Engineering Department at Lawrence Livermore National Laboratory (LLNL). This work supports the development of computational analysis tools in the areas of structural mechanics and heat transfer. Over 75 analysts depend on thrust area-supported software running on a variety of computing platforms to meet the demands of LLNL programs. Interactions with the Department of Defense (DOD) High Performance Computing and Modernization Program and the Defense Special Weapons Agency are of special importance as they support our ParaDyn project in its development of new parallel capabilities for DYNA3D. Working with DOD customers has been invaluable to driving this technology in directions mutually beneficial to the Department of Energy. Other projects associated with the Computational Mechanics thrust area include work with the Partnership for a New Generation Vehicle (PNGV) for ''Springback Predictability'' and with the Federal Aviation Administration (FAA) for the ''Development of Methodologies for Evaluating Containment and Mitigation of Uncontained Engine Debris.'' In this report for FY-97, there are five articles detailing three code development activities and two projects that synthesized new code capabilities with new analytic research in damage/failure and biomechanics. The article this year are: (1) Energy- and Momentum-Conserving Rigid-Body Contact for NIKE3D and DYNA3D; (2) Computational Modeling of Prosthetics: A New Approach to Implant Design; (3) Characterization of Laser-Induced Mechanical Failure Damage of Optical Components; (4) Parallel Algorithm Research for Solid Mechanics Applications Using Finite Element Analysis; and (5) An Accurate One-Step Elasto-Plasticity Algorithm for Shell Elements in DYNA3D.

  11. 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.

  12. 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.

  13. Quantum Field Theory & Gravity

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

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

  14. Understanding the Mechanism of Human P450 CYP1A2 Using Coupled

    Office of Scientific and Technical Information (OSTI)

    Quantum-Classical Simulations in a Dynamical Environment (Technical Report) | SciTech Connect Technical Report: Understanding the Mechanism of Human P450 CYP1A2 Using Coupled Quantum-Classical Simulations in a Dynamical Environment Citation Details In-Document Search Title: Understanding the Mechanism of Human P450 CYP1A2 Using Coupled Quantum-Classical Simulations in a Dynamical Environment The reaction mechanism of the human P450 CYP1A2 enzyme plays a fundamental role in understanding the

  15. Quantum localization and bound-state formation in Bose-Einstein condensates

    SciTech Connect (OSTI)

    Franzosi, Roberto; Giampaolo, Salvatore M.; Illuminati, Fabrizio

    2010-12-15

    We discuss the possibility of exponential quantum localization in systems of ultracold bosonic atoms with repulsive interactions in open optical lattices without disorder. We show that exponential localization occurs in the maximally excited state of the lowest energy band. We establish the conditions under which the presence of the upper energy bands can be neglected, determine the successive stages and the quantum phase boundaries at which localization occurs, and discuss schemes to detect it experimentally by visibility measurements. The discussed mechanism is a particular type of quantum localization that is intuitively understood in terms of the interplay between nonlinearity and a bounded energy spectrum.

  16. Increased InAs quantum dot size and density using bismuth as a surfactant

    SciTech Connect (OSTI)

    Dasika, Vaishno D.; Krivoy, E. M.; Nair, H. P.; Maddox, S. J.; Park, K. W.; Yu, E. T.; Bank, S. R.; Jung, D.; Lee, M. L.

    2014-12-22

    We have investigated the growth of self-assembled InAs quantum dots using bismuth as a surfactant to control the dot size and density. We find that the bismuth surfactant increases the quantum dot density, size, and uniformity, enabling the extension of the emission wavelength with increasing InAs deposition without a concomitant reduction in dot density. We show that these effects are due to bismuth acting as a reactive surfactant to kinetically suppress the surface adatom mobility. This mechanism for controlling quantum dot density and size has the potential to extend the operating wavelength and enhance the performance of various optoelectronic devices.

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

    DOE Patents [OSTI]

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

    2014-08-26

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

  18. 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.

  19. 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...

  20. 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...

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

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

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

  2. 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 ...

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Fractofusion mechanism

    SciTech Connect (OSTI)

    Yasui, K. . Dept. of Physics)

    1992-11-01

    In this paper, the fractofusion mechanism of cold fusion is investigated theoretically. The conditions necessary for fractofusion during the absorption of deuterium atoms by palladium specimens (the condition of so-called cold fusion experiments) is clarified, including crack generation at grain boundaries, the high orientation angle of grains, rapid crack formation, the increase of electrical resistance around a crack, the large width of cracks, and the generation of many cracks. The origin and quantity of the electrical field inside cracks in the conductor are also clarified. By the fractofusion mechanism, the experimental facts that neutron emissions are observed in bursts, that sometimes they coincide with the deformation of a palladium specimen, and that in many experiments excess neutrons were not observed are qualitatively explained. The upper limit of the total fractofusion yields during the absorption of deuterium atoms by palladium specimens are estimated.

  8. Quantum fluctuations and saturable absorption in mesoscale lasers

    SciTech Connect (OSTI)

    Roy-Choudhury, Kaushik [Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089-0484 (United States); Levi, A. F. J. [Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089-0484 (United States); Department of Electrical Engineering, University of Southern California, Los Angeles, California 90089-2533 (United States)

    2011-04-15

    We present a quantum-mechanical treatment of fluctuations and saturable absorption in mesoscale lasers. The time evolution of the density matrix is obtained from numerical integration and field-field and intensity-intensity correlations are calculated to obtain steady-state linewidth and photon statistics. Inclusion of a saturable absorber in the otherwise homogeneous medium is shown to suppress lasing, increase fluctuations, and enhance spontaneous emission near threshold.

  9. 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.

  10. 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...

  11. Quantum combustion chamber for the digital engine

    SciTech Connect (OSTI)

    Evers, L.W.; Baasch, V.

    1985-01-01

    For increasing fuel economy and reducing hydrocarbon emissions, a two-stoke-cycle, loop-scavenged single cylinder engine was modified by replacing the head with a head having three subchambers and incorporating a distributing pump fuel injection system. The fuel injection system allowed one subchamber to be operated at a time. The quantum combustion system demonstrated both lower fuel consumption and lower hydrocarbon emissions than a conventional homogeneous charge engine. The experimental evidence also indicates that the combustion essentially occurred in the one chamber into which fuel was injected. Establishing stratified charge combustion by mechanically separating the regions of air from the regions of air/fuel mixtures by means of subchambers is feasible.

  12. 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.

  13. Superradiance in a two-channel quantum wire

    SciTech Connect (OSTI)

    Tayebi, A.; Zelevinsky, V.

    2014-10-15

    A one-dimensional, two-channel quantum wire is studied in the effective non-Hermitian Hamiltonian framework. Analytical expressions are derived for the band structure of the isolated wire. Quantum states and transport properties of the wire coupled to two ideal leads at the edges are studied in detail. The width distribution of the quasistationary states varies as a function of the coupling strength to the environment. At weak coupling, all the eigenenergies uniformly acquire small widths. The picture changes entirely at strong coupling, a certain number of states (“super-radiant”) are greatly broadened, while the rest remain long-lived states, a pure quantum mechanical effect as a consequence of quantum interference. The transition between the two regimes greatly influences the transport properties of the system. The maximum transmission through the wire occurs at the super-radiance transition. We consider also a realistic situation with energy-dependent coupling to the continuum due to the existence of decay threshold where super-radiance still plays a significant role in transport properties of the system.

  14. Large-amplitude solitons in gravitationally balanced quantum plasmas

    SciTech Connect (OSTI)

    Akbari-Moghanjoughi, M.

    2014-08-15

    Using the quantum fluid model for self-gravitating quantum plasmas with the Bernoulli pseudopotential method and taking into account the relativistic degeneracy effect, it is shown that gravity-induced large-amplitude density rarefaction solitons can exist in gravitationally balanced quantum plasmas. These nonlinear solitons are generated due to the force imbalance between the gravity and the quantum fluid pressure via local density perturbations, similar to that on shallow waters. It is found that both the fluid mass-density and the atomic-number of the constituent ions have significant effect on the amplitude and width of these solitonic profiles. Existence of a large-scale gravity-induced solitonic activities on neutron-star surface, for instance, can be a possible explanation for the recently proposed resonant shattering mechanism [D. Tsang et al., Phys. Rev. Lett. 108, 011102 (2012)] causing the intense short gamma ray burst phenomenon, in which release of ?10{sup 46}–10{sup 47} ergs would be possible from the surface. The resonant shattering of the crust in a neutron star has been previously attributed to the crust-core interface mode and the tidal surface tensions. We believe that current model can be a more natural explanation for the energy liberation by solitonic activities on the neutron star surfaces, without a requirement for external mergers like other neutron stars or black holes for the crustal shatter.

  15. Nontoxic quantum dot research improves solar cells

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

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

  16. 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.

  17. 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.

  18. 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...

  19. 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.

  20. Quantum Chaos generates Regularities

    SciTech Connect (OSTI)

    Otsuka, Takaharu [Department of Physics, University of Tokyo (Japan); RIKEN (Japan); Center for Nuclear Study, University of Tokyo (Japan); Shimizu, Noritaka [Department of Physics, University of Tokyo (Japan); RIKEN (Japan)

    2005-07-08

    The mechanism of the dominance (preponderance) of the 0+ ground state for random interactions is proposed to be the chaotic realization of the highest rotational symmetry. This is a consequence of a general principle on the chaos and symmetry that the highest symmetry is given to the ground state if sufficient mixing occurs in a chaotic way by a random interaction. Under this symmetry-realization mechanism, the ground-state parity and isospin can be predicted so that the positive parity is favored over the negative parity and the isospin T = 0 state is favored over higher isospin. It is further suggested how one can enhance the realization of highest symmetries within random interactions. Thus, chaos and symmetry are shown to be linked deeply.

  1. 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

  2. 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.

  3. What the Blank Makes Quantum Dots Blink?

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

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

  4. Nontoxic quantum dot research improves solar cells

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

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

  5. Understanding the Mechanism of Human P450 CYP1A2 Using Coupled

    Office of Scientific and Technical Information (OSTI)

    Quantum-Classical Simulations in a Dynamical Environment (Technical Report) | SciTech Connect Technical Report: Understanding the Mechanism of Human P450 CYP1A2 Using Coupled Quantum-Classical Simulations in a Dynamical Environment Citation Details In-Document Search Title: Understanding the Mechanism of Human P450 CYP1A2 Using Coupled Quantum-Classical Simulations in a Dynamical Environment × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a

  6. 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.

  7. Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm

    SciTech Connect (OSTI)

    Miura, Shinichi [Institute for Molecular Science, 38 Myodaiji, Okazaki 444-8585 (Japan)

    2007-03-21

    In this paper, we present a path integral hybrid Monte Carlo (PIHMC) method for rotating molecules in quantum fluids. This is an extension of our PIHMC for correlated Bose fluids [S. Miura and J. Tanaka, J. Chem. Phys. 120, 2160 (2004)] to handle the molecular rotation quantum mechanically. A novel technique referred to be an effective potential of quantum rotation is introduced to incorporate the rotational degree of freedom in the path integral molecular dynamics or hybrid Monte Carlo algorithm. For a permutation move to satisfy Bose statistics, we devise a multilevel Metropolis method combined with a configurational-bias technique for efficiently sampling the permutation and the associated atomic coordinates. Then, we have applied the PIHMC to a helium-4 cluster doped with a carbonyl sulfide molecule. The effects of the quantum rotation on the solvation structure and energetics were examined. Translational and rotational fluctuations of the dopant in the superfluid cluster were also analyzed.

  8. The effect of quantum correction on plasma electron heating in ultraviolet laser interaction

    SciTech Connect (OSTI)

    Zare, S.; Sadighi-Bonabi, R. Anvari, A.; Yazdani, E.; Hora, H.

    2015-04-14

    The interaction of the sub-picosecond UV laser in sub-relativistic intensities with deuterium is investigated. At high plasma temperatures, based on the quantum correction in the collision frequency, the electron heating and the ion block generation in plasma are studied. It is found that due to the quantum correction, the electron heating increases considerably and the electron temperature uniformly reaches up to the maximum value of 4.91?×?10{sup 7?}K. Considering the quantum correction, the electron temperature at the laser initial coupling stage is improved more than 66.55% of the amount achieved in the classical model. As a consequence, by the modified collision frequency, the ion block is accelerated quicker with higher maximum velocity in comparison with the one by the classical collision frequency. This study proves the necessity of considering a quantum mechanical correction in the collision frequency at high plasma temperatures.

  9. Nitrogen-tuned bonding mechanism of Li and Ti adatom embedded graphene

    SciTech Connect (OSTI)

    Lee, Sangho; Chung, Yong-Chae, E-mail: yongchae@hanyang.ac.kr

    2013-09-15

    The effects of nitrogen defects on the bonding mechanism and resultant binding energy between the metal and graphene layer were investigated using density functional theory (DFT) calculations. For the graphitic N-doped graphene, Li adatom exhibited ionic bonding character, while Ti adatom showed features of covalent bonding similar to that of pristine graphene. However, in the cases of pyridinic and pyrrolic structures, partially covalent bonding characteristic occurred around N atoms in the process of binding with metals, and this particular bond formation enhanced the bond strength of metal on the graphene layer as much as it exceeded the cohesive energy of the metal bulk. Thus, Li and Ti metals are expected to be dispersed with atomic accuracy on the pyridinic and pyrrolic N-doped graphene layers. These results demonstrate that the bonding mechanism of metal–graphene complex can change according to the type of N defect, and this also affects the binding results. - Graphical abstract: Display Omitted - Highlights: • Nitrogen defects changed the bonding mechanism between metal and graphene. • Bonding character and binding results were investigated using DFT calculations. • Covalent bonding character occurred around pyridinic and pyrrolic N-doped graphene. • Pyridinic and pyrrolic N atoms are effective for metal dispersion on the graphene.

  10. Engineering Light: Quantum Cascade Lasers

    ScienceCinema (OSTI)

    Claire Gmachl

    2010-09-01

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

  11. 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.

  12. Quantum Markovian master equation for scattering from surfaces

    SciTech Connect (OSTI)

    Li, Haifeng; Shao, Jiushu; Azuri, Asaf; Pollak, Eli Alicki, Robert

    2014-01-07

    We propose a semi-phenomenological Markovian Master equation for describing the quantum dynamics of atom-surface scattering. It embodies the Lindblad-like structure and can describe both damping and pumping of energy between the system and the bath. It preserves positivity and correctly accounts for the vanishing of the interaction of the particle with the surface when the particle is distant from the surface. As a numerical test, we apply it to a model of an Ar atom scattered from a LiF surface, allowing for interaction only in the vertical direction. At low temperatures, we find that the quantum mechanical average energy loss is smaller than the classical energy loss. The numerical results obtained from the space dependent friction master equation are compared with numerical simulations for a discretized bath, using the multi-configurational time dependent Hartree methodology. The agreement between the two simulations is quantitative.

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

    Office of Scientific and Technical Information (OSTI)

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

  14. 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.

  15. 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

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

    SciTech Connect (OSTI)

    Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom

    2014-05-14

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

  17. The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

    SciTech Connect (OSTI)

    Tucker, Jon R.; Magyar, Rudolph J.

    2012-02-01

    High explosives are an important class of energetic materials used in many weapons applications. Even with modern computers, the simulation of the dynamic chemical reactions and energy release is exceedingly challenging. While the scale of the detonation process may be macroscopic, the dynamic bond breaking responsible for the explosive release of energy is fundamentally quantum mechanical. Thus, any method that does not adequately describe bonding is destined to lack predictive capability on some level. Performing quantum mechanics calculations on systems with more than dozens of atoms is a gargantuan task, and severe approximation schemes must be employed in practical calculations. We have developed and tested a divide and conquer (DnC) scheme to obtain total energies, forces, and harmonic frequencies within semi-empirical quantum mechanics. The method is intended as an approximate but faster solution to the full problem and is possible due to the sparsity of the density matrix in many applications. The resulting total energy calculation scales linearly as the number of subsystems, and the method provides a path-forward to quantum mechanical simulations of millions of atoms.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Reexamination of quantum bit commitment: The possible and the impossible

    SciTech Connect (OSTI)

    D'Ariano, Giacomo Mauro; Kretschmann, Dennis; Schlingemann, Dirk; Werner, Reinhard F.

    2007-09-15

    Bit commitment protocols whose security is based on the laws of quantum mechanics alone are generally held to be impossible. We give a strengthened and explicit proof of this result. We extend its scope to a much larger variety of protocols, which may have an arbitrary number of rounds, in which both classical and quantum information is exchanged, and which may include aborts and resets. Moreover, we do not consider the receiver to be bound to a fixed 'honest' strategy, so that 'anonymous state protocols', which were recently suggested as a possible way to beat the known no-go results, are also covered. We show that any concealing protocol allows the sender to find a cheating strategy, which is universal in the sense that it works against any strategy of the receiver. Moreover, if the concealing property holds only approximately, the cheat goes undetected with a high probability, which we explicitly estimate. The proof uses an explicit formalization of general two-party protocols, which is applicable to more general situations, and an estimate about the continuity of the Stinespring dilation of a general quantum channel. The result also provides a natural characterization of protocols that fall outside the standard setting of unlimited available technology and thus may allow secure bit commitment. We present such a protocol whose security, perhaps surprisingly, relies on decoherence in the receiver's laboratory.

  4. Photocurrent extraction efficiency in colloidal quantum dot photovoltaics

    SciTech Connect (OSTI)

    Kemp, K. W.; Wong, C. T. O.; Hoogland, S. H.; Sargent, E. H.

    2013-11-18

    The efficiency of photocurrent extraction was studied directly inside operating Colloidal Quantum Dot (CQD) photovoltaic devices. A model was derived from first principles for a thin film p-n junction with a linearly spatially dependent electric field. Using this model, we were able to clarify the origins of recent improvement in CQD solar cell performance. From current-voltage diode characteristics under 1 sun conditions, we extracted transport lengths ranging from 39 nm to 86 nm for these materials. Characterization of the intensity dependence of photocurrent extraction revealed that the dominant loss mechanism limiting the transport length is trap-mediated recombination.

  5. Excited-State Relaxation in PbSe Quantum Dots

    SciTech Connect (OSTI)

    An, J. M.; Califano, M.; Franceschetti, A.; Zunger, A.

    2008-01-01

    In solids the phonon-assisted, nonradiative decay from high-energy electronic excited states to low-energy electronic excited states is picosecond fast. It was hoped that electron and hole relaxation could be slowed down in quantum dots, due to the unavailability of phonons energy matched to the large energy-level spacings ('phonon-bottleneck'). However, excited-state relaxation was observed to be rather fast ({le}1 ps) in InP, CdSe, and ZnO dots, and explained by an efficient Auger mechanism, whereby the excess energy of electrons is nonradiatively transferred to holes, which can then rapidly decay by phonon emission, by virtue of the densely spaced valence-band levels. The recent emergence of PbSe as a novel quantum-dot material has rekindled the hope for a slow down of excited-state relaxation because hole relaxation was deemed to be ineffective on account of the widely spaced hole levels. The assumption of sparse hole energy levels in PbSe was based on an effective-mass argument based on the light effective mass of the hole. Surprisingly, fast intraband relaxation times of 1-7 ps were observed in PbSe quantum dots and have been considered contradictory with the Auger cooling mechanism because of the assumed sparsity of the hole energy levels. Our pseudopotential calculations, however, do not support the scenario of sparse hole levels in PbSe: Because of the existence of three valence-band maxima in the bulk PbSe band structure, hole energy levels are densely spaced, in contradiction with simple effective-mass models. The remaining question is whether the Auger decay channel is sufficiently fast to account for the fast intraband relaxation. Using the atomistic pseudopotential wave functions of Pb{sub 2046}Se{sub 2117} and Pb{sub 260}Se{sub 249} quantum dots, we explicitly calculated the electron-hole Coulomb integrals and the P {yields} S electron Auger relaxation rate. We find that the Auger mechanism can explain the experimentally observed P {yields} S intraband decay time scale without the need to invoke any exotic relaxation mechanisms.

  6. Method for discovering relationships in data by dynamic quantum clustering

    DOE Patents [OSTI]

    Weinstein, Marvin; Horn, David

    2014-10-28

    Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.

  7. Computational modeling of electrophotonics nanomaterials: Tunneling in double quantum dots

    SciTech Connect (OSTI)

    Vlahovic, Branislav Filikhin, Igor

    2014-10-06

    Single electron localization and tunneling in double quantum dots (DQD) and rings (DQR) and in particular the localized-delocalized states and their spectral distributions are considered in dependence on the geometry of the DQDs (DQRs). The effect of violation of symmetry of DQDs geometry on the tunneling is studied in details. The cases of regular and chaotic geometries are considered. It will be shown that a small violation of symmetry drastically affects localization of electron and that anti-crossing of the levels is the mechanism of tunneling between the localized and delocalized states in DQRs.

  8. 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.

  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. Kitaev models based on unitary quantum groupoids

    SciTech Connect (OSTI)

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

    2014-04-15

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

  11. 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...

  12. 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...

  13. 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...

  14. 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,...

  15. 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:...

  16. Gacs quantum algorithmic entropy in infinite dimensional Hilbert spaces

    SciTech Connect (OSTI)

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

    2014-08-15

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

  17. Multi-time wave functions for quantum field theory

    SciTech Connect (OSTI)

    Petrat, Sören; 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 particle–position 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 Tomonaga–Schwinger representation and the Heisenberg picture in terms of operator-valued fields on space–time. 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 Tomonaga–Schwinger approach. •We show that they have a simple representation in terms of operator valued fields.

  18. 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

  19. Resonant tunnelling in a quantum oxide superlattice

    SciTech Connect (OSTI)

    Choi, Woo Seok; Lee, Sang A.; You, Jeong Ho; Lee, Suyoun; Lee, Ho Nyung

    2015-06-24

    Resonant tunneling is a quantum mechanical process that has long been attracting both scientific and technological attention owing to its intriguing underlying physics and unique applications for high-speed electronics. The materials system exhibiting resonant tunneling, however, has been largely limited to the conventional semiconductors, partially due to their excellent crystalline quality. Here we show that a deliberately designed transition metal oxide superlattice exhibits a resonant tunneling behaviour with a clear negative differential resistance. The tunneling occurred through an atomically thin, lanthanum δ- doped SrTiO3 layer, and the negative differential resistance was realized on top of the bi-polar resistance switching typically observed for perovskite oxide junctions. This combined process resulted in an extremely large resistance ratio (~105) between the high and low resistance states. Lastly, the unprecedentedly large control found in atomically thin δ-doped oxide superlattices can open a door to novel oxide-based high-frequency logic devices.

  20. Resonant tunnelling in a quantum oxide superlattice

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

    Choi, Woo Seok; Lee, Sang A.; You, Jeong Ho; Lee, Suyoun; Lee, Ho Nyung

    2015-06-24

    Resonant tunneling is a quantum mechanical process that has long been attracting both scientific and technological attention owing to its intriguing underlying physics and unique applications for high-speed electronics. The materials system exhibiting resonant tunneling, however, has been largely limited to the conventional semiconductors, partially due to their excellent crystalline quality. Here we show that a deliberately designed transition metal oxide superlattice exhibits a resonant tunneling behaviour with a clear negative differential resistance. The tunneling occurred through an atomically thin, lanthanum δ- doped SrTiO3 layer, and the negative differential resistance was realized on top of the bi-polar resistance switching typicallymore » observed for perovskite oxide junctions. This combined process resulted in an extremely large resistance ratio (~105) between the high and low resistance states. Lastly, the unprecedentedly large control found in atomically thin δ-doped oxide superlattices can open a door to novel oxide-based high-frequency logic devices.« less

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

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

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

  2. Observation of a Macroscopically Quantum-Entangled Insulator

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

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

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

    SciTech Connect (OSTI)

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

    2005-07-15

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

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

    Office of Scientific and Technical Information (OSTI)

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

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

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

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

  6. Shiny quantum dots brighten future of solar cells

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

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

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

    Office of Scientific and Technical Information (OSTI)

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

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

    Office of Scientific and Technical Information (OSTI)

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

  9. 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: ...

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

    Office of Scientific and Technical Information (OSTI)

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

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

    Office of Scientific and Technical Information (OSTI)

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

  12. 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...

  13. 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...

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

    Office of Scientific and Technical Information (OSTI)

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

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

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

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

  16. 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, ...

  17. 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 ...

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

    Office of Scientific and Technical Information (OSTI)

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

  19. 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.

  20. 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. Device–scale arrays of quantum dots are formed by a two–step 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.

  1. Thick-shell nanocrystal quantum dots

    DOE Patents [OSTI]

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

    2011-05-03

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

  2. Materials Frontiers to Empower Quantum Computing

    SciTech Connect (OSTI)

    Taylor, Antoinette Jane; Sarrao, John Louis; Richardson, Christopher

    2015-06-11

    This is an exciting time at the nexus of quantum computing and materials research. The materials frontiers described in this report represent a significant advance in electronic materials and our understanding of the interactions between the local material and a manufactured quantum state. Simultaneously, directed efforts to solve materials issues related to quantum computing provide an opportunity to control and probe the fundamental arrangement of matter that will impact all electronic materials. An opportunity exists to extend our understanding of materials functionality from electronic-grade to quantum-grade by achieving a predictive understanding of noise and decoherence in qubits and their origins in materials defects and environmental coupling. Realizing this vision systematically and predictively will be transformative for quantum computing and will represent a qualitative step forward in materials prediction and control.

  3. Dynamical bifurcation as a semiclassical counterpart of a quantum phase transition

    SciTech Connect (OSTI)

    Buonsante, P.; Vezzani, A.

    2011-12-15

    We illustrate how dynamical transitions in nonlinear semiclassical models can be recognized as phase transitions in the corresponding--inherently linear--quantum model, where, in a statistical-mechanics framework, the thermodynamic limit is realized by letting the particle population go to infinity at fixed size. We focus on lattice bosons described by the Bose-Hubbard (BH) model and discrete self-trapping (DST) equations at the quantum and semiclassical levels, respectively. After showing that the Gaussianity of the quantum ground states is broken at the phase transition, we evaluate finite-population effects by introducing a suitable scaling hypothesis; we work out the exact value of the critical exponents and provide numerical evidence confirming our hypothesis. Our analytical results rely on a general scheme obtained from a large-population expansion of the eigenvalue equation of the BH model. In this approach the DST equations resurface as solutions of the zeroth-order problem.

  4. Carrier dynamics in inhomogeneously broadened InAs/AlGaInAs/InP quantum-dot semiconductor optical amplifiers

    SciTech Connect (OSTI)

    Karni, O. Mikhelashvili, V.; Eisenstein, G.; Kuchar, K. J.; Capua, A.; S?k, G.; Misiewicz, J.; Ivanov, V.; Reithmaier, J. P.

    2014-03-24

    We report on a characterization of fundamental gain dynamics in recently developed InAs/InP quantum-dot semiconductor optical amplifiers. Multi-wavelength pump-probe measurements were used to determine gain recovery rates, following a powerful optical pump pulse, at various wavelengths for different bias levels and pump excitation powers. The recovery was dominated by coupling between the electronic states in the quantum-dots and the high energy carrier reservoir via capture and escape mechanisms. These processes determine also the wavelength dependencies of gain saturation depth and the asymptotic gain recovery level. Unlike quantum-dash amplifiers, these quantum-dots exhibit no instantaneous gain response, confirming their quasi zero-dimensional nature.

  5. Comment on "New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation"

    SciTech Connect (OSTI)

    Dupuis, Michel; Chen, Shentan; Raugei, Simone; DuBois, Daniel L; Bullock, R. Morris

    2011-05-12

    In the title paper, Vetere et al. reported a computational investigation of the mechanism of H{sub 2} oxidation/proton reduction using a model of nickel-based electrocatalysts that incorporates pendant amines in cyclic phosphorus ligands. These catalysts are attracting considerable attention owing to their high turnover rates and relatively low overpotentials. These authors interpreted the results of their calculations as evidence for a symmetric bond cleavage of H{sub 2} leading directly to two protonated amines in concert with a two-electron reduction of the Ni(II) site to form a Ni(0) diproton state. Proton reduction would involve a reverse symmetric bond formation. We report here an analysis that refutes the interpretation by these authors. We give, for the same model system, the structure of a heterolytic cleavage transition state consistent with the presence of the Ni(II) center acting as a Lewis acid and the pendant amines acting as Lewis bases. We present the associated intrinsic reaction coordinate (IRC) pathway connecting the dihydrogen (?{sup 2}-H{sub 2}) adduct and a hydride–proton state. We report also the transition state and associated IRC for the proton rearrangement from a hydride–proton state to a diproton state. Finally, we complete the characterization of the transition state reported by Vetere et al. through a determination of the corresponding IRC. In summary, H{sub 2} oxidation/proton reduction with this class of catalysts involves a heterolytic bond breaking/formation.

  6. Comment on 'New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation'

    SciTech Connect (OSTI)

    Dupuis, Michel; Chen, Shentan; Raugei, Simone; DuBois, Daniel L.; Bullock, R. Morris

    2011-05-12

    In the title paper, Vetere et al. reported a computational investigation of the mechanism of oxidation of H2 / proton reduction using a model nickel complex for nickel-based electrocatalysts with cyclic phosphorous ligands incorporating pendant amines. These catalysts are attracting considerable attention owing to their high turn-over rates and relatively low overpotentials. These authors interpreted the results of their calculations as evidence for a symmetric bond breaking (forming) of H2 directly to (from) two protonated amines in concert with a 2-electron reduction of the Ni(II) site to form a Ni(0) di-proton state. We show here that this interpretation is erroneous as we report the structure of an heterolytic cleavage transition state consistent with the presence of the Ni(II) center acting as a Lewis acid and of the pendant amines acting as Lewis bases. We determined the associated intrinsic reaction coordinate (IRC) pathway connecting the di-hydrogen (?2-H2) adduct and a hydride-proton state. We also characterize differently the nature of the transition state reported by these authors. H2 oxidation / proton reduction with this class of catalysts is a heterolytic process.

  7. Quantum ion-acoustic wave oscillations in metallic nanowires

    SciTech Connect (OSTI)

    Moradi, Afshin

    2015-05-15

    The low-frequency electrostatic waves in metallic nanowires are studied using the quantum hydrodynamic model, in which the electron and ion components of the system are regarded as a two-species quantum plasma system. The Poisson equation as well as appropriate quantum boundary conditions give the analytical expressions of dispersion relations of the surface and bulk quantum ion-acoustic wave oscillations.

  8. Quantum measurements of atoms using cavity QED

    SciTech Connect (OSTI)

    Dada, Adetunmise C.; Andersson, Erika [SUPA, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS (United Kingdom); Jones, Martin L.; Kendon, Vivien M. [School of Physics and Astronomy, University of Leeds, Woodhouse Lane, Leeds LS2 9JT (United Kingdom); Everitt, Mark S. [School of Physics and Astronomy, University of Leeds, Woodhouse Lane, Leeds LS2 9JT (United Kingdom); National Institute of Informatics, 2-1-2 Hitotsubashi, Chiyoda ku, Tokyo 101-8430 (Japan)

    2011-04-15

    Generalized quantum measurements are an important extension of projective or von Neumann measurements in that they can be used to describe any measurement that can be implemented on a quantum system. We describe how to realize two nonstandard quantum measurements using cavity QED. The first measurement optimally and unambiguously distinguishes between two nonorthogonal quantum states. The second example is a measurement that demonstrates superadditive quantum coding gain. The experimental tools used are single-atom unitary operations effected by Ramsey pulses and two-atom Tavis-Cummings interactions. We show how the superadditive quantum coding gain is affected by errors in the field-ionization detection of atoms and that even with rather high levels of experimental imperfections, a reasonable amount of superadditivity can still be seen. To date, these types of measurements have been realized only on photons. It would be of great interest to have realizations using other physical systems. This is for fundamental reasons but also since quantum coding gain in general increases with code word length, and a realization using atoms could be more easily scaled than existing realizations using photons.

  9. Modeling of the quantum dot filling and the dark current of quantum dot infrared photodetectors

    SciTech Connect (OSTI)

    Ameen, Tarek A.; El-Batawy, Yasser M.; Abouelsaood, A. A.

    2014-02-14

    A generalized drift-diffusion model for the calculation of both the quantum dot filling profile and the dark current of quantum dot infrared photodetectors is proposed. The confined electrons inside the quantum dots produce a space-charge potential barrier between the two contacts, which controls the quantum dot filling and limits the dark current in the device. The results of the model reasonably agree with a published experimental work. It is found that increasing either the doping level or the temperature results in an exponential increase of the dark current. The quantum dot filling turns out to be nonuniform, with a dot near the contacts containing more electrons than one in the middle of the device where the dot occupation approximately equals the number of doping atoms per dot, which means that quantum dots away from contacts will be nearly unoccupied if the active region is undoped.

  10. Thermodynamic universality of quantum Carnot engines

    SciTech Connect (OSTI)

    Gardas, Bart?omiej; Deffner, Sebastian

    2015-10-12

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamic —independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. As a result, our theoretical findings are illustrated for two experimentally relevant examples.

  11. Thermodynamic universality of quantum Carnot engines

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

    Gardas, Bartłomiej; Deffner, Sebastian

    2015-10-12

    The Carnot statement of the second law of thermodynamics poses an upper limit on the efficiency of all heat engines. Recently, it has been studied whether generic quantum features such as coherence and quantum entanglement could allow for quantum devices with efficiencies larger than the Carnot efficiency. The present study shows that this is not permitted by the laws of thermodynamic —independent of the model. We will show that rather the definition of heat has to be modified to account for the thermodynamic cost of maintaining non-Gibbsian equilibrium states. As a result, our theoretical findings are illustrated for two experimentallymore » relevant examples.« less

  12. Towards bulk based preconditioning for quantum dotcomputations

    SciTech Connect (OSTI)

    Dongarra, Jack; Langou, Julien; Tomov, Stanimire; Channing,Andrew; Marques, Osni; Vomel, Christof; Wang, Lin-Wang

    2006-05-25

    This article describes how to accelerate the convergence of Preconditioned Conjugate Gradient (PCG) type eigensolvers for the computation of several states around the band gap of colloidal quantum dots. Our new approach uses the Hamiltonian from the bulk materials constituent for the quantum dot to design an efficient preconditioner for the folded spectrum PCG method. The technique described shows promising results when applied to CdSe quantum dot model problems. We show a decrease in the number of iteration steps by at least a factor of 4 compared to the previously used diagonal preconditioner.

  13. Resonator-quantum well infrared photodetectors

    SciTech Connect (OSTI)

    Choi, K. K. Sun, J.; Olver, K.; Jhabvala, M. D.; Jhabvala, C. A.; Waczynski, A.

    2013-11-11

    We applied a recent electromagnetic model to design the resonator-quantum well infrared photodetector (R-QWIP). In this design, we used an array of rings as diffractive elements to diffract normal incident light into parallel propagation and used the pixel volume as a resonator to intensify the diffracted light. With a proper pixel size, the detector resonates at certain optical wavelengths and thus yields a high quantum efficiency (QE). To test this detector concept, we fabricated a number of R-QWIPs with different quantum well materials and detector geometries. The experimental result agrees satisfactorily with the prediction, and the highest QE achieved is 71%.

  14. Mechanics | Department of Energy

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

    Mechanics Mechanics A deeper look at the mechanics and gameplay A deeper look at the mechanics and gameplay Mechanics Breakdown In Brief Players must connect buildings together by allocating resources in a resource chain across the map. They must reach and resolve their Objective within a given number of turns to succeed. To accomplish this, they have the following tools at their disposal: Linking Connect buildings together by allocating resources from buildings that produce them to buildings

  15. Continuous-time quantum walks on star graphs

    SciTech Connect (OSTI)

    Salimi, S.

    2009-06-15

    In this paper, we investigate continuous-time quantum walk on star graphs. It is shown that quantum central limit theorem for a continuous-time quantum walk on star graphs for N-fold star power graph, which are invariant under the quantum component of adjacency matrix, converges to continuous-time quantum walk on K{sub 2} graphs (complete graph with two vertices) and the probability of observing walk tends to the uniform distribution.

  16. 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.

  17. Universal Entanglement Entropy in 2D Conformal Quantum Critical Points

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Universal Entanglement Entropy in 2D Conformal Quantum Critical Points Citation Details In-Document Search Title: Universal Entanglement Entropy in 2D Conformal Quantum Critical Points We study the scaling behavior of the entanglement entropy of two dimensional conformal quantum critical systems, i.e. systems with scale invariant wave functions. They include two-dimensional generalized quantum dimer models on bipartite lattices and quantum loop models, as

  18. Integrability and nonintegrability of quantum systems. II. Dynamics in quantum phase space

    SciTech Connect (OSTI)

    Zhang, Weimin (Department of Physics, FM-15, University of Washington, Seattle, WA (USA) Department of Physics and Atmospheric Science, Drexel University, Philadelphia, PA (USA)); Feng, D.H.; Yuan, Jianmin (Department of Physics and Atmospheric Science, Drexel University, Philadelphia, PA (USA))

    1990-12-15

    Based on the concepts of integrability and nonintegrability of a quantum system presented in a previous paper (Zhang, Feng, Yuan, and Wang, Phys. Rev. A 40, 438 (1989)), a realization of the dynamics in the quantum phase space is now presented. For a quantum system with dynamical group {ital G-script} and in one of its unitary irreducible-representation carrier spaces {ital h-german}{sub {Lambda}}, the quantum phase space is a 2{ital M}{sub {Lambda}}-dimensional topological space, where {ital M}{sub {Lambda}} is the quantum-dynamical degrees of freedom. This quantum phase space is isomorphic to a coset space {ital G-script}/{ital H-script} via the unitary exponential mapping of the elementary excitation operator subspace of {ital g-script} (algebra of {ital G-script}), where {ital H-script} ({contained in}{ital G-script}) is the maximal stability subgroup of a fixed state in {ital h-german}{sub {Lambda}}. The phase-space representation of the system is realized on {ital G-script}/{ital H-script}, and its classical analogy can be obtained naturally. It is also shown that there is consistency between quantum and classical integrability. Finally, a general algorithm for seeking the manifestation of quantum chaos'' via the classical analogy is provided. Illustrations of this formulation in several important quantum systems are presented.

  19. Optical spectroscopy of quantum confined states in GaAs/AlGaAs quantum well tubes

    SciTech Connect (OSTI)

    Shi, Teng; Fickenscher, Melodie; Smith, Leigh; Jackson, Howard; Yarrison-Rice, Jan; Gao, Qiang; Tan, Hoe; Jagadish, Chennupati; Etheridge, Joanne; Wong, Bryan M.

    2013-12-04

    We have investigated the quantum confinement of electronic states in GaAs/Al{sub x}Ga{sub 1?x}As nanowire heterostructures which contain radial GaAs quantum wells of either 4nm or 8nm. Photoluminescence and photoluminescence excitation spectroscopy are performed on single nanowires. We observed emission and excitation of electron and hole confined states. Numerical calculations of the quantum confined states using the detailed structural information on the quantum well tubes show excellent agreement with these optical results.

  20. An uncertainty principle for unimodular quantum groups

    SciTech Connect (OSTI)

    Crann, Jason; Kalantar, Mehrdad E-mail: mkalanta@math.carleton.ca

    2014-08-15

    We present a generalization of Hirschman's entropic uncertainty principle for locally compact Abelian groups to unimodular locally compact quantum groups. As a corollary, we strengthen a well-known uncertainty principle for compact groups, and generalize the relation to compact quantum groups of Kac type. We also establish the complementarity of finite-dimensional quantum group algebras. In the non-unimodular setting, we obtain an uncertainty relation for arbitrary locally compact groups using the relative entropy with respect to the Haar weight as the measure of uncertainty. We also show that when restricted to q-traces of discrete quantum groups, the relative entropy with respect to the Haar weight reduces to the canonical entropy of the random walk generated by the state.

  1. Software-defined Quantum Communication Systems

    SciTech Connect (OSTI)

    Humble, Travis S; Sadlier, Ronald J

    2014-01-01

    Quantum communication systems harness modern physics through state-of-the-art optical engineering to provide revolutionary capabilities. An important concern for quantum communication engineering is designing and prototyping these systems to prototype proposed capabilities. We apply the paradigm of software-defined communica- tion for engineering quantum communication systems to facilitate rapid prototyping and prototype comparisons. We detail how to decompose quantum communication terminals into functional layers defining hardware, software, and middleware concerns, and we describe how each layer behaves. Using the super-dense coding protocol as a test case, we describe implementations of both the transmitter and receiver, and we present results from numerical simulations of the behavior. We find that while the theoretical benefits of super dense coding are maintained, there is a classical overhead associated with the full implementation.

  2. Non-abelian fractional quantum hall effect for fault-resistant...

    Office of Scientific and Technical Information (OSTI)

    Non-abelian fractional quantum hall effect for fault-resistant topological quantum computation. Citation Details In-Document Search Title: Non-abelian fractional quantum hall...

  3. Ultrabroad stimulated emission from quantum well laser

    SciTech Connect (OSTI)

    Wang, Huolei; Zhou, Xuliang; Yu, Hongyan; Mi, Junping; Wang, Jiaqi; Bian, Jing; Wang, Wei; Pan, Jiaoqing; Ding, Ying; Chen, Weixi

    2014-06-23

    Observation of ultrabroad stimulated emission from a simplex quantum well based laser at the center wavelength of 1.06??m is reported. With increased injection current, spectrum as broad as 38?nm and a pulsed output power of ?50?mW have been measured. The experiments show evidence of an unexplored broad emission regime in the InGaAs/GaAs quantum well material system, which still needs theoretical modeling and further analysis.

  4. Sandia National Laboratories: Advances toward quantum computing

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

    By Neal Singer Photography By Randy Montoya Thursday, March 03, 2016 Precise atom implants in silicon provide first step toward quantum computers Precise atom implants in silicon provide first step toward quantum computers Post-doc fellows Meenakshi Singh and Jose Pacheco stand in front of Sandia's ion beam generator. Project PI Meenakshi holds a sample qubit structure embedded in silicon. (Photo by Randy Montoya) Sandia researchers have supported post-doctoral fellow Meenakshi Singh (1132) in

  5. First principle thousand atom quantum dot calculations

    SciTech Connect (OSTI)

    Wang, Lin-Wang; Li, Jingbo

    2004-03-30

    A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000 fold speed-up compared to direct first principle methods with a cost of eigen energy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.

  6. Galilei invariant technique for quantum system description

    SciTech Connect (OSTI)

    Kamuntavi?ius, Gintautas P.

    2014-04-15

    Problems with quantum systems models, violating Galilei invariance are examined. The method for arbitrary non-relativistic quantum system Galilei invariant wave function construction, applying a modified basis where center-of-mass excitations have been removed before Hamiltonian matrix diagonalization, is developed. For identical fermion system, the Galilei invariant wave function can be obtained while applying conventional antisymmetrization methods of wave functions, dependent on single particle spatial variables.

  7. 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 Becke–Johnson (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)

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

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

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

    2015-01-01

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

  9. Internal pipe attachment mechanism

    DOE Patents [OSTI]

    Bast, Richard M. (Livermore, CA); Chesnut, Dwayne A. (Pleasanton, CA); Henning, Carl D. (Livermore, CA); Lennon, Joseph P. (Livermore, CA); Pastrnak, John W. (Livermore, CA); Smith, Joseph A. (Livermore, CA)

    1994-01-01

    An attachment mechanism for repairing or extending fluid carrying pipes, casings, conduits, etc. utilizing one-way motion of spring tempered fingers to provide a mechanical connection between the attachment mechanism and the pipe. The spring tempered fingers flex to permit insertion into a pipe to a desired insertion depth. The mechanical connection is accomplished by reversing the insertion motion and the mechanical leverage in the fingers forces them outwardly against the inner wall of the pipe. A seal is generated by crushing a sealing assembly by the action of setting the mechanical connection.

  10. Internal pipe attachment mechanism

    DOE Patents [OSTI]

    Bast, R.M.; Chesnut, D.A.; Henning, C.D.; Lennon, J.P.; Pastrnak, J.W.; Smith, J.A.

    1994-12-13

    An attachment mechanism is described for repairing or extending fluid carrying pipes, casings, conduits, etc. utilizing one-way motion of spring tempered fingers to provide a mechanical connection between the attachment mechanism and the pipe. The spring tempered fingers flex to permit insertion into a pipe to a desired insertion depth. The mechanical connection is accomplished by reversing the insertion motion and the mechanical leverage in the fingers forces them outwardly against the inner wall of the pipe. A seal is generated by crushing a sealing assembly by the action of setting the mechanical connection. 6 figures.

  11. Ultra Thin Quantum Well Materials

    SciTech Connect (OSTI)

    Dr Saeid Ghamaty

    2012-08-16

    This project has enabled Hi-Z technology Inc. (Hi-Z) to understand how to improve the thermoelectric properties of Si/SiGe Quantum Well Thermoelectric Materials. The research that was completed under this project has enabled Hi-Z Technology, Inc. (Hi-Z) to satisfy the project goal to understand how to improve thermoelectric conversion efficiency and reduce costs by fabricating ultra thin Si/SiGe quantum well (QW) materials and measuring their properties. In addition, Hi-Z gained critical new understanding on how thin film fabrication increases the silicon substrate's electrical conductivity, which is important new knowledge to develop critical material fabrication parameters. QW materials are constructed with alternate layers of an electrical conductor, SiGe and an electrical insulator, Si. Film thicknesses were varied, ranging from 2nm to 10nm where 10 nm was the original film thickness prior to this work. The optimum performance was determined at a Si and SiGe thickness of 4nm for an electrical current and heat flow parallel to the films, which was an important conclusion of this work. Essential new information was obtained on how the Si substrate electrical conductivity increases by up to an order of magnitude upon deposition of QW films. Test measurements and calculations are accurate and include both the quantum well and the substrate. The large increase in substrate electrical conductivity means that a larger portion of the electrical current passes through the substrate. The silicon substrate's increased electrical conductivity is due to inherent impurities and thermal donors which are activated during both molecular beam epitaxy and sputtering deposition of QW materials. Hi-Z's forward looking cost estimations based on future high performance QW modules, in which the best Seebeck coefficient and electrical resistivity are taken from separate samples predict that the electricity cost produced with a QW module could be achieved at <$0.35/W. This price would open many markets for waste heat recovery applications. By installing Hi-Z's materials in applications in which electricity could be produced from waste heat sources could result in significant energy savings as well as emissions reductions. For example, if QW thermoelectric generators could be introduced commercially in 2015, and assuming they could also capture an additional 0.1%/year of the available waste heat from the aluminum, steel, and iron industries, then by 2020, their use would lead to a 2.53 trillion Btu/year reduction in energy consumption. This translates to a $12.9 million/year energy savings, and 383.6 million lb's of CO2 emissions reduction per year. Additionally, Hi-Z would expect that the use of QW TE devices in the automotive, manufacturing, and energy generation industries would reduce the USA's petroleum and fossil fuel dependence, and thus significantly reduce emissions from CO2 and other polluting gasses such as NOx, SOx, and particulate matter (PM), etc.

  12. Random paths and current fluctuations in nonequilibrium statistical mechanics

    SciTech Connect (OSTI)

    Gaspard, Pierre

    2014-07-15

    An overview is given of recent advances in nonequilibrium statistical mechanics about the statistics of random paths and current fluctuations. Although statistics is carried out in space for equilibrium statistical mechanics, statistics is considered in time or spacetime for nonequilibrium systems. In this approach, relationships have been established between nonequilibrium properties such as the transport coefficients, the thermodynamic entropy production, or the affinities, and quantities characterizing the microscopic Hamiltonian dynamics and the chaos or fluctuations it may generate. This overview presents results for classical systems in the escape-rate formalism, stochastic processes, and open quantum systems.

  13. 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.

  14. Location deterministic biosensing from quantum-dot-nanowire assemblies

    SciTech Connect (OSTI)

    Liu, Chao [Materials Science and Engineering Program, Texas Materials Institute, University of Texas at Austin, Austin, Texas 78712 (United States); Kim, Kwanoh [Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712 (United States); Fan, D. L., E-mail: dfan@austin.utexas.edu [Materials Science and Engineering Program, Texas Materials Institute, University of Texas at Austin, Austin, Texas 78712 (United States); Department of Mechanical Engineering, University of Texas at Austin, Austin, Texas 78712 (United States)

    2014-08-25

    Semiconductor quantum dots (QDs) with high fluorescent brightness, stability, and tunable sizes, have received considerable interest for imaging, sensing, and delivery of biomolecules. In this research, we demonstrate location deterministic biochemical detection from arrays of QD-nanowire hybrid assemblies. QDs with diameters less than 10?nm are manipulated and precisely positioned on the tips of the assembled Gold (Au) nanowires. The manipulation mechanisms are quantitatively understood as the synergetic effects of dielectrophoretic (DEP) and alternating current electroosmosis (ACEO) due to AC electric fields. The QD-nanowire hybrid sensors operate uniquely by concentrating bioanalytes to QDs on the tips of nanowires before detection, offering much enhanced efficiency and sensitivity, in addition to the position-predictable rationality. This research could result in advances in QD-based biomedical detection and inspires an innovative approach for fabricating various QD-based nanodevices.

  15. Film quantum yields of EUV& ultra-high PAG photoresists

    SciTech Connect (OSTI)

    Hassanein, Elsayed; Higgins, Craig; Naulleau, Patrick; Matyi, Richard; Gallatin, Greg; Denbeaux, Gregory; Antohe, Alin; Thackery, Jim; Spear, Kathleen; Szmanda, Charles; Anderson, Christopher N.; Niakoula, Dimitra; Malloy, Matthew; Khurshid, Anwar; Montgomery, Cecilia; Piscani, Emil C.; Rudack, Andrew; Byers, Jeff; Ma, Andy; Dean, Kim; Brainard, Robert

    2008-01-10

    Base titration methods are used to determine C-parameters for three industrial EUV photoresist platforms (EUV-2D, MET-2D, XP5496) and twenty academic EUV photoresist platforms. X-ray reflectometry is used to measure the density of these resists, and leads to the determination of absorbance and film quantum yields (FQY). Ultrahigh levels ofPAG show divergent mechanisms for production of photo acids beyond PAG concentrations of 0.35 moles/liter. The FQY of sulfonium PAGs level off, whereas resists prepared with iodonium PAG show FQY s that increase beyond PAG concentrations of 0.35 moles/liter, reaching record highs of 8-13 acids generatedlEUV photons absorbed.

  16. Mechanical seal assembly

    DOE Patents [OSTI]

    Kotlyar, Oleg M. (Salt Lake City, UT)

    2002-01-01

    An improved mechanical seal assembly is provided for sealing rotating shafts with respect to their shaft housings, wherein the rotating shafts are subject to substantial axial vibrations. The mechanical seal assembly generally includes a rotating sealing ring fixed to the shaft, a non-rotating sealing ring adjacent to and in close contact with the rotating sealing ring for forming an annular seal about the shaft, and a mechanical diode element that applies a biasing force to the non-rotating sealing ring by means of hemispherical joint. The alignment of the mechanical diode with respect to the sealing rings is maintained by a series of linear bearings positioned axially along a desired length of the mechanical diode. Alternative embodiments include mechanical or hydraulic amplification components for amplifying axial displacement of the non-rotating sealing ring and transfering it to the mechanical diode.

  17. Mechanical seal assembly

    DOE Patents [OSTI]

    Kotlyar, Oleg M. (Salt Lake City, UT)

    2001-01-01

    An improved mechanical seal assembly is provided for sealing rotating shafts with respect to their shaft housings, wherein the rotating shafts are subject to substantial axial vibrations. The mechanical seal assembly generally includes a rotating sealing ring fixed to the shaft, a non-rotating sealing ring adjacent to and in close contact with the rotating sealing ring for forming an annular seal about the shaft, and a mechanical diode element that applies a biasing force to the non-rotating sealing ring by means of hemispherical joint. The alignment of the mechanical diode with respect to the sealing rings is maintained by a series of linear bearings positioned axially along a desired length of the mechanical diode. Alternative embodiments include mechanical or hydraulic amplification components for amplifying axial displacement of the non-rotating sealing ring and transferring it to the mechanical diode.

  18. Polarization-Driven Stark Shifts in Quantum Dot Luminescence from Single CdSe/oligo-PPV Nanoparticles

    SciTech Connect (OSTI)

    Early, K. T.; Sudeep, P. K.; Emrick, Todd; Barnes, M. D.

    2010-05-12

    We demonstrate polarization-induced spectral shifts and associated linearly polarized absorption and emission in single CdSe/oligo-(phenylene vinylene) (CdSe/OPV) nanoparticles. A mechanism for these observations is presented in which charge separation from photoexcited ligands results in a significant Stark distortion of the quantum dot electron/hole wavefunctions. This distortion results in an induced linear polarization and an associated red shift in band-edge photoluminescence. These studies suggest the use of single quantum dots as local charge mobility probes.

  19. Santa Fe New Mexican: For cybersecurity, in quantum encryption we trust

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

    For cybersecurity, in quantum encryption we trust Santa Fe New Mexican: For cybersecurity, in quantum encryption we trust Los Alamos physicists developed a quantum random number generator and a quantum communication system, which exploit the laws of quantum physics to improve cybersecurity. September 13, 2015 Los Alamos physicists developed a quantum random number generator and a quantum communication system, both of which exploit the weird and immutable laws of quantum physics to improve

  20. The impact of disorder on charge transport in three dimensional quantum dot resonant tunneling structures

    SciTech Connect (OSTI)

    Puthen-Veettil, B. Patterson, R.; König, D.; Conibeer, G.; Green, M. A.

    2014-10-28

    Efficient iso-entropic energy filtering of electronic waves can be realized through nanostructures with three dimensional confinement, such as quantum dot resonant tunneling structures. Large-area deployment of such structures is useful for energy selective contacts but such configuration is susceptible to structural disorders. In this work, the transport properties of quantum-dot-based wide-area resonant tunneling structures, subject to realistic disorder mechanisms, are studied. Positional variations of the quantum dots are shown to reduce the resonant transmission peaks while size variations in the device are shown to reduce as well as broaden the peaks. Increased quantum dot size distribution also results in a peak shift to lower energy which is attributed to large dots dominating transmission. A decrease in barrier thickness reduces the relative peak height while the overall transmission increases dramatically due to lower “series resistance.” While any shift away from ideality can be intuitively expected to reduce the resonance peak, quantification allows better understanding of the tolerances required for fabricating structures based on resonant tunneling phenomena/.

  1. Nuclear quantum effects in water exchange around lithium and fluoride ions

    SciTech Connect (OSTI)

    Wilkins, David M.; Manolopoulos, David; Dang, Liem X.

    2015-02-14

    We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain reasonably good agreement with experimental data for solutions of lithium by augmenting the Coulombic interactions between the ion and the water molecules with a standard Lennard-Jones ion-oxygen potential, the same is not true for solutions of fluoride, for which we find that a potential with a softer repulsive wall gives much better agreement. A small degree of destabilization of the first hydration shell is found in quantum simulations of both ions when compared with classical simulations, with the shell becoming less sharply defined and the mean residence time of the water molecules in the shell decreasing. In line with these modest differences, we find that the mechanisms of the water exchange reactions are unaffected by quantization, so a classical description of these reactions gives qualitatively correct and quantitatively reasonable results. We also find that the quantum effects in solutions of lithium are larger than in solutions of fluoride. This is partly due to the stronger interaction of lithium with water molecules, partly due to the lighter mass of lithium, and partly due to competing quantum effects in the hydration of fluoride, which are absent in the hydration of lithium. LXD was supported by US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

  2. Nuclear quantum effects in water exchange around lithium and fluoride ions

    SciTech Connect (OSTI)

    Wilkins, David M.; Manolopoulos, David E.; Dang, Liem X.

    2015-02-14

    We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain reasonably good agreement with experimental data for solutions of lithium by augmenting the Coulombic interactions between the ion and the water molecules with a standard Lennard-Jones ion-oxygen potential, the same is not true for solutions of fluoride, for which we find that a potential with a softer repulsive wall gives much better agreement. A small degree of destabilization of the first hydration shell is found in quantum simulations of both ions when compared with classical simulations, with the shell becoming less sharply defined and the mean residence time of the water molecules in the shell decreasing. In line with these modest differences, we find that the mechanisms of the exchange processes are unaffected by quantization, so a classical description of these reactions gives qualitatively correct and quantitatively reasonable results. We also find that the quantum effects in solutions of lithium are larger than in solutions of fluoride. This is partly due to the stronger interaction of lithium with water molecules, partly due to the lighter mass of lithium and partly due to competing quantum effects in the hydration of fluoride, which are absent in the hydration of lithium.

  3. Quantum singularities in (2+1) dimensional matter coupled black hole spacetimes

    SciTech Connect (OSTI)

    Unver, O.; Gurtug, O.

    2010-10-15

    Quantum singularities considered in the 3D Banados-Teitelboim-Zanelli (BTZ) spacetime by Pitelli and Letelier [Phys. Rev. D 77, 124030 (2008)] is extended to charged BTZ and 3D Einstein-Maxwell-dilaton gravity spacetimes. The occurrence of naked singularities in the Einstein-Maxwell extension of the BTZ spacetime both in linear and nonlinear electrodynamics as well as in the Einstein-Maxwell-dilaton gravity spacetimes are analyzed with the quantum test fields obeying the Klein-Gordon and Dirac equations. We show that with the inclusion of the matter fields, the conical geometry near r=0 is removed and restricted classes of solutions are admitted for the Klein-Gordon and Dirac equations. Hence, the classical central singularity at r=0 turns out to be quantum mechanically singular for quantum particles obeying the Klein-Gordon equation but nonsingular for fermions obeying the Dirac equation. Explicit calculations reveal that the occurrence of the timelike naked singularities in the considered spacetimes does not violate the cosmic censorship hypothesis as far as the Dirac fields are concerned. The role of horizons that clothes the singularity in the black hole cases is replaced by repulsive potential barrier against the propagation of Dirac fields.

  4. Surface treatment of nanocrystal quantum dots after film deposition

    DOE Patents [OSTI]

    Sykora, Milan; Koposov, Alexey; Fuke, Nobuhiro

    2015-02-03

    Provided are methods of surface treatment of nanocrystal quantum dots after film deposition so as to exchange the native ligands of the quantum dots for exchange ligands that result in improvement in charge extraction from the nanocrystals.

  5. Spin-orbit interaction in multiple quantum wells

    SciTech Connect (OSTI)

    Hao, Ya-Fei

    2015-01-07

    In this paper, we investigate how the structure of multiple quantum wells affects spin-orbit interactions. To increase the interface-related Rashba spin splitting and the strength of the interface-related Rashba spin-orbit interaction, we designed three kinds of multiple quantum wells. We demonstrate that the structure of the multiple quantum wells strongly affected the interface-related Rashba spin-orbit interaction, increasing the interface-related Rashba spin splitting to up to 26% larger in multiple quantum wells than in a stepped quantum well. We also show that the cubic Dresselhaus spin-orbit interaction similarly influenced the spin relaxation time of multiple quantum wells and that of a stepped quantum well. The increase in the interface-related Rashba spin splitting originates from the relationship between interface-related Rashba spin splitting and electron probability density. Our results suggest that multiple quantum wells can be good candidates for spintronic devices.

  6. Sandia Energy - Sandia Develops a Synthesis of Quantum Dots that...

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

    Develops a Synthesis of Quantum Dots that Increases the Quantum Yield to 95.5% Home Energy Solid-State Lighting Office of Science News Energy Efficiency News & Events Research &...

  7. Quantum and Dirac Materials for Energy Applications Conference...

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

    Quantum and Dirac Materials for Energy Applications Quantum and Dirac Materials for Energy Applications Conference (QDM-15) WHEN: Mar 08, 2015 8:00 AM - Mar 11, 2015 5:00 PM WHERE:...

  8. Cost-Effective Fabrication Routes for the Productionof Quantum...

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

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

  9. 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}

  10. Association of scattering matrices in quantum networks

    SciTech Connect (OSTI)

    Almeida, F.A.G.; Macêdo, A.M.S.

    2013-06-15

    Algorithms based on operations that associate scattering matrices in series or in parallel (analogous to impedance association in a classical circuit) are developed here. We exemplify their application by calculating the total scattering matrix of several types of quantum networks, such as star graphs and a chain of chaotic quantum dots, obtaining results with good agreement with the literature. Through a computational-time analysis we compare the efficiency of two algorithms for the simulation of a chain of chaotic quantum dots based on series association operations of (i) two-by-two centers and (ii) three-by-three ones. Empirical results point out that the algorithm (ii) is more efficient than (i) for small number of open scattering channels. A direct counting of floating point operations justifies quantitatively the superiority of the algorithm (i) for large number of open scattering channels.

  11. 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.

  12. Exciton binding energy in semiconductor quantum dots

    SciTech Connect (OSTI)

    Pokutnii, S. I.

    2010-04-15

    In the adiabatic approximation in the context of the modified effective mass approach, in which the reduced exciton effective mass {mu} = {mu}(a) is a function of the radius a of the semiconductor quantum dot, an expression for the exciton binding energy E{sub ex}(a) in the quantum dot is derived. It is found that, in the CdSe and CdS quantum dots with the radii a comparable to the Bohr exciton radii a{sub ex}, the exciton binding energy E{sub ex}(a) is substantially (respectively, 7.4 and 4.5 times) higher than the exciton binding energy in the CdSe and CdS single crystals.

  13. Quantum cryptographic system with reduced data loss

    DOE Patents [OSTI]

    Lo, Hoi-Kwong; Chau, Hoi Fung

    1998-01-01

    A secure method for distributing a random cryptographic key with reduced data loss. Traditional quantum key distribution systems employ similar probabilities for the different communication modes and thus reject at least half of the transmitted data. The invention substantially reduces the amount of discarded data (those that are encoded and decoded in different communication modes e.g. using different operators) in quantum key distribution without compromising security by using significantly different probabilities for the different communication modes. Data is separated into various sets according to the actual operators used in the encoding and decoding process and the error rate for each set is determined individually. The invention increases the key distribution rate of the BB84 key distribution scheme proposed by Bennett and Brassard in 1984. Using the invention, the key distribution rate increases with the number of quantum signals transmitted and can be doubled asymptotically.

  14. Quantum cryptographic system with reduced data loss

    DOE Patents [OSTI]

    Lo, H.K.; Chau, H.F.

    1998-03-24

    A secure method for distributing a random cryptographic key with reduced data loss is disclosed. Traditional quantum key distribution systems employ similar probabilities for the different communication modes and thus reject at least half of the transmitted data. The invention substantially reduces the amount of discarded data (those that are encoded and decoded in different communication modes e.g. using different operators) in quantum key distribution without compromising security by using significantly different probabilities for the different communication modes. Data is separated into various sets according to the actual operators used in the encoding and decoding process and the error rate for each set is determined individually. The invention increases the key distribution rate of the BB84 key distribution scheme proposed by Bennett and Brassard in 1984. Using the invention, the key distribution rate increases with the number of quantum signals transmitted and can be doubled asymptotically. 23 figs.

  15. Quantum Dot-Based Cell Motility Assay

    SciTech Connect (OSTI)

    Gu, Weiwei; Pellegrino, Teresa; Parak Wolfgang J; Boudreau,Rosanne; Le Gros, Mark A.; Gerion, Daniele; Alivisatos, A. Paul; Larabell, Carolyn A.

    2005-06-06

    Because of their favorable physical and photochemical properties, colloidal CdSe/ZnS-semiconductor nanocrystals (commonly known as quantum dots) have enormous potential for use in biological imaging. In this report, we present an assay that uses quantum dots as markers to quantify cell motility. Cells that are seeded onto a homogeneous layer of quantum dots engulf and absorb the nanocrystals and, as a consequence, leave behind a fluorescence-free trail. By subsequently determining the ratio of cell area to fluorescence-free track area, we show that it is possible to differentiate between invasive and noninvasive cancer cells. Because this assay uses simple fluorescence detection, requires no significant data processing, and can be used in live-cell studies, it has the potential to be a powerful new tool for discriminating between invasive and noninvasive cancer cell lines or for studying cell signaling events involved in migration.

  16. Photovoltaic and thermophotovoltaic devices with quantum barriers

    DOE Patents [OSTI]

    Wernsman, Bernard R. (Jefferson Hills, PA)

    2007-04-10

    A photovoltaic or thermophotovoltaic device includes a diode formed by p-type material and n-type material joined at a p-n junction and including a depletion region adjacent to said p-n junction, and a quantum barrier disposed near or in the depletion region of the p-n junction so as to decrease device reverse saturation current density while maintaining device short circuit current density. In one embodiment, the quantum barrier is disposed on the n-type material side of the p-n junction and decreases the reverse saturation current density due to electrons while in another, the barrier is disposed on the p-type material side of the p-n junction and decreases the reverse saturation current density due to holes. In another embodiment, both types of quantum barriers are used.

  17. 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.

  18. Computational Structural Mechanics

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

    load-2 TRACC RESEARCH Computational Fluid Dynamics Computational Structural Mechanics Transportation Systems Modeling Computational Structural Mechanics Overview of CSM Computational structural mechanics is a well-established methodology for the design and analysis of many components and structures found in the transportation field. Modern finite-element models (FEMs) play a major role in these evaluations, and sophisticated software, such as the commercially available LS-DYNA® code, is

  19. Synthesis of Non-blinking Semiconductor Quantum Dots Emitting...

    Office of Scientific and Technical Information (OSTI)

    37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ALIGNMENT; CADMIUM; EMISSION SPECTRA; FLUORESCENCE; QUANTUM DOTS; RECOMBINATION;...

  20. Signatures of quantum chaos in Wigner and Husimi representations

    SciTech Connect (OSTI)

    Lee, S.B.; Feit, M.D. (Physics Department, Lawrence Livermore National Laboratory, Livermore, California 94550 (United States) Department of Applied Science, University of California, Davis/Livermore, Livermore, California 94550 (United States))

    1993-06-01

    In this paper, we study the quantum manifestations of classical chaos in phase space using Wigner and Husimi distribution functions. We test the claim that Husimi represents the correspondence better than Wigner does. The results show the claim is valid. We also use a quantum dissipation scheme empirically for classically damped motions often characterized by strange attractors. We believe quantum resemblance to classical distributions can be regarded as signatures of quantum chaos in phase space.

  1. 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.

  2. Quantum-size-controlled photoelectrochemical etching of semiconductor

    Office of Scientific and Technical Information (OSTI)

    nanostructures (Patent) | SciTech Connect Patent: Quantum-size-controlled photoelectrochemical etching of semiconductor nanostructures Citation Details In-Document Search Title: Quantum-size-controlled photoelectrochemical etching of semiconductor nanostructures Quantum-size-controlled photoelectrochemical (QSC-PEC) etching provides a new route to the precision fabrication of epitaxial semiconductor nanostructures in the sub-10-nm size regime. For example, quantum dots (QDs) can be

  3. RKKY interaction in a chirally coupled double quantum dot system...

    Office of Scientific and Technical Information (OSTI)

    Subject: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHIRALITY; EXCHANGE INTERACTIONS; KONDO EFFECT; MAGNETIC FIELDS; QUANTUM DOTS; TEMPERATURE DEPENDENCE ...

  4. Fermentative Method for Making Nonoxide Fluorescent Nanoparticles (Quantum

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

    Dots) - Energy Innovation Portal Fermentative Method for Making Nonoxide Fluorescent Nanoparticles (Quantum Dots) Oak Ridge National Laboratory Contact ORNL About This Technology Incubation of quantum dots Incubation of quantum dots Technology Marketing SummaryA fermentative method for scalable, economical production of tailored quantum dots.DescriptionA method for manufacturing nanoparticles of certain nonoxide compounds of metals and nonmetals. The metals are typically Zn, Ag, Hg, Cd, Fe,

  5. NREL and Partners Demonstrate Quantum Dots that Assemble Themselves - News

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

    Releases | NREL and Partners Demonstrate Quantum Dots that Assemble Themselves Surprising breakthrough could bolster quantum photonics, solar cell efficiency February 8, 2013 Scientists from the U.S. Department of Energy's National Renewable Energy Laboratory and other labs have demonstrated a process whereby quantum dots can self-assemble at optimal locations in nanowires, a breakthrough that could improve solar cells, quantum computing, and lighting devices. A paper on the new technology,

  6. Quantum Well Thermoelectric Truck Air Conditioning | Department of Energy

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

    Thermoelectric Truck Air Conditioning Quantum Well Thermoelectric Truck Air Conditioning Discusses advantages of quantum-well TE cooler, including no moving parts, no gases, performance on par with conventional, and easy switching to heat pump mode PDF icon bass.pdf More Documents & Publications High-Efficiency Quantum-Well Thermoelectrics for Waste Heat Power Generation Fabrication of A Quantum Well Based System for Truck HVAC Recent Progress in the Development of High Efficiency

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

    SciTech Connect (OSTI)

    Moradi, Afshin

    2015-04-15

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

  8. Universal entanglement entropy in two-dimensional conformal quantum

    Office of Scientific and Technical Information (OSTI)

    critical points (Journal Article) | SciTech Connect Universal entanglement entropy in two-dimensional conformal quantum critical points Citation Details In-Document Search Title: Universal entanglement entropy in two-dimensional conformal quantum critical points We study the scaling behavior of the entanglement entropy of two-dimensional conformal quantum critical systems, i.e., systems with scale-invariant wave functions. They include two-dimensional generalized quantum dimer models on

  9. Monroe Thomas, Mechanical Technician

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

    and endstation moves. Though he's training another mechanical technician to operate the crane, it's Monroe who is called upon for critical moves. He plays a key role in...

  10. Geochemical Reaction Mechanism Discovery from Molecular Simulation

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

    Stack, Andrew G.; Kent, Paul R. C.

    2014-11-10

    Methods to explore reactions using computer simulation are becoming increasingly quantitative, versatile, and robust. In this review, a rationale for how molecular simulation can help build better geochemical kinetics models is first given. We summarize some common methods that geochemists use to simulate reaction mechanisms, specifically classical molecular dynamics and quantum chemical methods and discuss their strengths and weaknesses. Useful tools such as umbrella sampling and metadynamics that enable one to explore reactions are discussed. Several case studies wherein geochemists have used these tools to understand reaction mechanisms are presented, including water exchange and sorption on aqueous species and mineralmore » surfaces, surface charging, crystal growth and dissolution, and electron transfer. The impact that molecular simulation has had on our understanding of geochemical reactivity are highlighted in each case. In the future, it is anticipated that molecular simulation of geochemical reaction mechanisms will become more commonplace as a tool to validate and interpret experimental data, and provide a check on the plausibility of geochemical kinetic models.« less

  11. Octopus

    Energy Science and Technology Software Center (OSTI)

    2015-05-26

    Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

  12. Quantum stochastic thermodynamic on harmonic networks

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

    Deffner, Sebastian

    2016-01-04

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

  13. Bilayer graphene quantum dot defined by topgates

    SciTech Connect (OSTI)

    Müller, André; Kaestner, Bernd; Hohls, Frank; Weimann, Thomas; Pierz, Klaus; Schumacher, Hans W., E-mail: hans.w.schumacher@ptb.de [Physikalisch-Technische Bundesanstalt, Bundesallee 100, 38116 Braunschweig (Germany)

    2014-06-21

    We investigate the application of nanoscale topgates on exfoliated bilayer graphene to define quantum dot devices. At temperatures below 500 mK, the conductance underneath the grounded gates is suppressed, which we attribute to nearest neighbour hopping and strain-induced piezoelectric fields. The gate-layout can thus be used to define resistive regions by tuning into the corresponding temperature range. We use this method to define a quantum dot structure in bilayer graphene showing Coulomb blockade oscillations consistent with the gate layout.

  14. High Temperature Quantum Well Materials | Department of Energy

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

    Quantum Well Materials High Temperature Quantum Well Materials Seebeck coefficients of >1,000 microvolt/degree C and resistivities of 1 milliohm-cm or less were obtained. PDF icon deer08_bass.pdf More Documents & Publications High Temperature Thermoelectric Materials Quantum Well Thermoelectrics and Waste Heat Recovery

  15. Mechanical code comparator

    DOE Patents [OSTI]

    Peter, Frank J.; Dalton, Larry J.; Plummer, David W.

    2002-01-01

    A new class of mechanical code comparators is described which have broad potential for application in safety, surety, and security applications. These devices can be implemented as micro-scale electromechanical systems that isolate a secure or otherwise controlled device until an access code is entered. This access code is converted into a series of mechanical inputs to the mechanical code comparator, which compares the access code to a pre-input combination, entered previously into the mechanical code comparator by an operator at the system security control point. These devices provide extremely high levels of robust security. Being totally mechanical in operation, an access control system properly based on such devices cannot be circumvented by software attack alone.

  16. Bound on quantum computation time: Quantum error correction in a critical environment

    SciTech Connect (OSTI)

    Novais, E.; Mucciolo, Eduardo R.; Baranger, Harold U.

    2010-08-15

    We obtain an upper bound on the time available for quantum computation for a given quantum computer and decohering environment with quantum error correction implemented. First, we derive an explicit quantum evolution operator for the logical qubits and show that it has the same form as that for the physical qubits but with a reduced coupling strength to the environment. Using this evolution operator, we find the trace distance between the real and ideal states of the logical qubits in two cases. For a super-Ohmic bath, the trace distance saturates, while for Ohmic or sub-Ohmic baths, there is a finite time before the trace distance exceeds a value set by the user.

  17. Slow phase relaxation as a route to quantum computing beyond the quantum chaos border

    SciTech Connect (OSTI)

    Flores, J.; Seligman, T.H. [Centro de Ciencias Fisicas, Universidad Nacional Autonoma de Mexico, Cuernavaca, Morelos (Mexico); Kun, S.Yu. [Centro de Ciencias Fisicas, Universidad Nacional Autonoma de Mexico, Cuernavaca, Morelos (Mexico); Centre for Nonlinear Physics, RSPhysSE, ANU, Canberra ACT 0200 (Australia); Department of Theoretical Physics, RSPhysSE, ANU, Canberra ACT 0200 (Australia)

    2005-07-01

    We reveal that phase memory can be much longer than energy relaxation in systems with exponentially large dimensions of Hilbert space; this finding is documented by 50 years of nuclear experiments, though the information is somewhat hidden. For quantum computers Hilbert spaces of dimension 2{sup 100} or larger will be typical and therefore this effect may contribute significantly to reduce the problems of scaling of quantum computers to a useful number of qubits.

  18. Sandia Develops a Synthesis of Quantum Dots that Increases the Quantum

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

    Yield to 95.5% a Synthesis of Quantum Dots that Increases the Quantum Yield to 95.5% - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery

  19. Synthesis of CdSe quantum dots for quantum dot sensitized solar cell

    SciTech Connect (OSTI)

    Singh, Neetu Kapoor, Avinashi; Kumar, Vinod; Mehra, R. M.

    2014-04-24

    CdSe Quantum Dots (QDs) of size 0.85 nm were synthesized using chemical route. ZnO based Quantum Dot Sensitized Solar Cell (QDSSC) was fabricated using CdSe QDs as sensitizer. The Pre-synthesized QDs were found to be successfully adsorbed on front ZnO electrode and had potential to replace organic dyes in Dye Sensitized Solar Cells (DSSCs). The efficiency of QDSSC was obtained to be 2.06 % at AM 1.5.

  20. A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solutions based upon mixed quantum-classical approximation. I. Proton transfer reaction in water

    SciTech Connect (OSTI)

    Yamada, Atsushi; Kojima, Hidekazu; Okazaki, Susumu

    2014-08-28

    In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfer process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps{sup ?1}, which is about 2.5 times faster than that in vacuum, 0.27 ps{sup ?1}. This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.

  1. Controlled quantum-state transfer in a spin chain

    SciTech Connect (OSTI)

    Gong, Jiangbin [Department of Physics and Center for Computational Science and Engineering, National University of Singapore, 117542 (Singapore); Brumer, Paul [Chemical Physics Theory Group and Center for Quantum Information and Quantum Control, University of Toronto, Toronto M5S 3H6 (Canada)

    2007-03-15

    Control of the transfer of quantum information encoded in quantum wave packets moving along a spin chain is demonstrated. Specifically, based on a relationship with control in a paradigm of quantum chaos, it is shown that wave packets with slow dispersion can automatically emerge from a class of initial superposition states involving only a few spins, and that arbitrary unspecified traveling wave packets can be nondestructively stopped and later relaunched with perfection. The results establish an interesting application of quantum chaos studies in quantum information science.

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

    SciTech Connect (OSTI)

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

    1988-02-01

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

  3. Ultrafast carrier capture in InGaAs quantum posts

    SciTech Connect (OSTI)

    Talbayev, Diyar; Taylor, Antoinette J; Stehr, D; Morris, C M; Wagner, M; Kim, H C; Schneider, H; Petroff, P M; Sherwin, M S

    2009-01-01

    To explore the capture dynamics of photoexcited carriers in semiconductor quantum posts, optical pump - THz probe and time-resolved photoluminescence spectroscopy were performed. The results of the THz experiment show that after ultrafast excitation, electrons relax within a few picoseconds into the quantum posts, which are acting as efficient traps. The saturation of the quantum post states, probed by photoluminescence, was reached approximately at ten times the quantum post density in the samples. The results imply that quantum posts are posts highly attractive nanostructures for future device applications.

  4. COLLOQUIUM: Introduction to Quantum Algorithms | Princeton Plasma Physics

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

    Lab December 9, 2015, 4:15pm to 5:30pm MBG AUDITORIUM COLLOQUIUM: Introduction to Quantum Algorithms Dr. Nadya Shirokova University of Santa Clara Quantum computers are not an abstraction anymore - Google, NASA and USRA recently announced formation of the Quantum Artificial Intelligence Lab equipped with 1,000-qubit quantum computer. In this talk we will focus on quantum algorithms such as Deutsch, Shor's and Grover's and will discuss why they are faster than the classical ones. We will also

  5. Random unitary maps for quantum state reconstruction

    SciTech Connect (OSTI)

    Merkel, Seth T. [Institute for Quantum Computing, Waterloo, Ontario N2L 3G1 (Canada); Riofrio, Carlos A.; Deutsch, Ivan H. [Center for Quantum Information and Control (CQuIC), Department of Physics and Astronomy, University of New Mexico, Albuquerque, New Mexico, 87131 (United States); Flammia, Steven T. [Perimeter Institute for Theoretical Physics, Waterloo, Ontario N2L 2Y5 (Canada); Kavli Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States)

    2010-03-15

    We study the possibility of performing quantum state reconstruction from a measurement record that is obtained as a sequence of expectation values of a Hermitian operator evolving under repeated application of a single random unitary map, U{sub 0}. We show that while this single-parameter orbit in operator space is not informationally complete, it can be used to yield surprisingly high-fidelity reconstruction. For a d-dimensional Hilbert space with the initial observable in su(d), the measurement record lacks information about a matrix subspace of dimension {>=}d-2 out of the total dimension d{sup 2}-1. We determine the conditions on U{sub 0} such that the bound is saturated, and show they are achieved by almost all pseudorandom unitary matrices. When we further impose the constraint that the physical density matrix must be positive, we obtain even higher fidelity than that predicted from the missing subspace. With prior knowledge that the state is pure, the reconstruction will be perfect (in the limit of vanishing noise) and for arbitrary mixed states, the fidelity is over 0.96, even for small d, and reaching F>0.99 for d>9. We also study the implementation of this protocol based on the relationship between random matrices and quantum chaos. We show that the Floquet operator of the quantum kicked top provides a means of generating the required type of measurement record, with implications on the relationship between quantum chaos and information gain.

  6. 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.

  7. 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.

  8. Magnetic excitations in Kondo liquid: superconductivity and hidden magnetic quantum critical fluctuations

    SciTech Connect (OSTI)

    Yang, Yifeng; Urbano, Ricardo; Nicholas, Curro; Pines, David

    2009-01-01

    We report Knight shift experiments on the superconducting heavy electron material CeCoIn{sub 5} that allow one to track with some precision the behavior of the heavy electron Kondo liquid in the superconducting state with results in agreement with BCS theory. An analysis of the {sup 115}In nuclear quadrupole resonance (NQR) spin-lattice relaxation rate T{sub 1}{sup -1} measurements under pressure reveals the presence of 2d magnetic quantum critical fluctuations in the heavy electron component that are a promising candidate for the pairing mechanism in this material. Our results are consistent with an antiferromagnetic quantum critical point (QCP) located at slightly negative pressure in CeCoIn{sub 5} and provide additional evidence for significant similarities between the heavy electron materials and the high T{sub c} cuprates.

  9. Chaotic quantum ratchets and filters with cold atoms in optical lattices: Analysis using Floquet states

    SciTech Connect (OSTI)

    Hur, G.; Creffield, C.E.; Jones, P.H.; Monteiro, T.S. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom)

    2005-07-15

    Recently, cesium atoms in optical lattices subjected to cycles of unequally spaced pulses have been found to show interesting behavior: they represent an experimental demonstration of a Hamiltonian ratchet mechanism, and they show strong variability of the dynamical localization lengths as a function of initial momentum. The behavior differs qualitatively from corresponding atomic systems pulsed with equal periods, which are a textbook implementation of a well-studied quantum chaos paradigm, the quantum {delta}-kicked rotor ({delta}-QKR). We investigate here the properties of the corresponding eigenstates (Floquet states) in the parameter regime of the recent experiments and compare them with those of the eigenstates of the {delta}-QKR at similar kicking strengths. We show that by studying the properties of the Floquet states we can shed light on the form of the observed ratchet current, as well as variations in the dynamical localization length.

  10. Rotary mechanical latch

    DOE Patents [OSTI]

    Spletzer, Barry L.; Martinez, Michael A.; Marron, Lisa C.

    2012-11-13

    A rotary mechanical latch for positive latching and unlatching of a rotary device with a latchable rotating assembly having a latching gear that can be driven to latched and unlatched states by a drive mechanism such as an electric motor. A cam arm affixed to the latching gear interfaces with leading and trailing latch cams affixed to a flange within the drive mechanism. The interaction of the cam arm with leading and trailing latch cams prevents rotation of the rotating assembly by external forces such as those due to vibration or tampering.

  11. Electronic door locking mechanism

    DOE Patents [OSTI]

    Williams, G.L.; Kirby, P.G.

    1997-10-21

    The invention is a motorized linkage for engaging a thumb piece in a door mechanism. The device has an exterior lock assembly with a small battery cell and combination lock. Proper entry by a user of a security code allows the battery to operate a small motor within the exterior lock assembly. The small motor manipulates a cam-plunger which moves an actuator pin into a thumb piece. The user applies a force on to the thumb piece. This force is transmitted by the thumb piece to a latch engagement mechanism by the actuator pin. The latch engagement mechanism operates the door latch. 6 figs.

  12. Electronic door locking mechanism

    DOE Patents [OSTI]

    Williams, Gary Lin; Kirby, Patrick Gerald

    1997-01-01

    The invention is a motorized linkage for engaging a thumb piece in a door mechanism. The device has an exterior lock assembly with a small battery cell and combination lock. Proper entry by a user of a security code allows the battery to operate a small motor within the exterior lock assembly. The small motor manipulates a cam-plunger which moves an actuator pin into a thumb piece. The user applies a force on to the thumb piece. This force is transmitted by the thumb piece to a latch engagement mechanism by the actuator pin. The latch engagement mechanism operates the door latch.

  13. Extremely high Q-factor mechanical modes in quartz bulk acoustic wave resonators at millikelvin temperature

    SciTech Connect (OSTI)

    Goryachev, M.; Creedon, D. L.; Ivanov, E. N.; Tobar, M. E.; Galliou, S.; Bourquin, R.

    2014-12-04

    We demonstrate that Bulk Acoustic Wave (BAW) quartz resonator cooled down to millikelvin temperatures are excellent building blocks for hybrid quantum systems with extremely long coherence times. Two overtones of the longitudinal mode at frequencies of 15.6 and 65.4 MHz demonstrate a maximum f.Q product of 7.8×10{sup 16} Hz. With this result, the Q-factor in such devices near the quantum ground state can be four orders of magnitude better than previously attained in other mechanical systems. Tested quartz resonators possess the ultra low acoustic losses crucial for electromagnetic cooling to the phonon ground state.

  14. 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.

  15. Locality and nonlocality of classical restrictions of quantum spin systems with applications to quantum large deviations and entanglement

    SciTech Connect (OSTI)

    De Roeck, W. E-mail: christian.maes@fys.kuleuven.be E-mail: marius.schutz@fys.kuleuven.be; Maes, C. E-mail: christian.maes@fys.kuleuven.be E-mail: marius.schutz@fys.kuleuven.be; Schütz, M. E-mail: christian.maes@fys.kuleuven.be E-mail: marius.schutz@fys.kuleuven.be; Neto?nı, K. E-mail: christian.maes@fys.kuleuven.be E-mail: marius.schutz@fys.kuleuven.be

    2015-02-15

    We study the projection on classical spins starting from quantum equilibria. We show Gibbsianness or quasi-locality of the resulting classical spin system for a class of gapped quantum systems at low temperatures including quantum ground states. A consequence of Gibbsianness is the validity of a large deviation principle in the quantum system which is known and here recovered in regimes of high temperature or for thermal states in one dimension. On the other hand, we give an example of a quantum ground state with strong nonlocality in the classical restriction, giving rise to what we call measurement induced entanglement and still satisfying a large deviation principle.

  16. Non-abelian fractional quantum hall effect for fault-resistant topological

    Office of Scientific and Technical Information (OSTI)

    quantum computation. (Technical Report) | SciTech Connect Technical Report: Non-abelian fractional quantum hall effect for fault-resistant topological quantum computation. Citation Details In-Document Search Title: Non-abelian fractional quantum hall effect for fault-resistant topological quantum computation. Topological quantum computation (TQC) has emerged as one of the most promising approaches to quantum computation. Under this approach, the topological properties of a non-Abelian

  17. Wet chemical synthesis of quantum confined nanostructured tin oxide thin films by successive ionic layer adsorption and reaction technique

    SciTech Connect (OSTI)

    Murali, K.V., E-mail: kvmuralikv@gmail.com [School of Pure and Applied Physics, Department of Physics, Kannur University, Kerala 670327 (India); Department of Physics, Nehru Arts and Science College, Kanhangad, Kerala 671314 (India); Ragina, A.J. [School of Pure and Applied Physics, Department of Physics, Kannur University, Kerala 670327 (India); Department of Physics, Nehru Arts and Science College, Kanhangad, Kerala 671314 (India); Preetha, K.C. [School of Pure and Applied Physics, Department of Physics, Kannur University, Kerala 670327 (India); Department of Physics, Sree Narayana College, Kannur, Kerala 670007 (India); Deepa, K.; Remadevi, T.L. [School of Pure and Applied Physics, Department of Physics, Kannur University, Kerala 670327 (India); Department of Physics, Pazhassi Raja N.S.S. College, Mattannur, Kerala 670702 (India)

    2013-09-01

    Graphical abstract: - Highlights: • Quantum confined SnO{sub 2} thin films were synthesized at 80 °C by SILAR technique. • Film formation mechanism is discussed. • Films with snow like crystallite morphology offer high specific surface area. • The blue-shifted value of band gap confirmed the quantum confinement effect. • Present synthesis has advantages – low cost, low temperature and green friendly. - Abstract: Quantum confined nanostructured SnO{sub 2} thin films were synthesized at 353 K using ammonium chloride (NH{sub 4}Cl) and other chemicals by successive ionic layer adsorption and reaction technique. Film formation mechanism is discussed. Structural, morphological, optical and electrical properties were investigated and compared with the as-grown and annealed films fabricated without NH{sub 4}Cl solution. SnO{sub 2} films were polycrystalline with crystallites of tetragonal structure with grain sizes lie in the 5–8 nm range. Films with snow like crystallite morphology offer high specific surface area. The blue-shifted value of band gap of as-grown films confirmed the quantum confinement effect of grains. Refractive index of the films lies in the 2.1–2.3 range. Films prepared with NH{sub 4}Cl exhibit relatively lower resistivity of the order of 10{sup 0}–10{sup ?1} ? cm. The present synthesis has advantages such as low cost, low temperature and green friendly, which yields small particle size, large surface–volume ratio, and high crystallinity SnO{sub 2} films.

  18. Phase Field Fracture Mechanics.

    SciTech Connect (OSTI)

    Robertson, Brett Anthony

    2015-11-01

    For this assignment, a newer technique of fracture mechanics using a phase field approach, will be examined and compared with experimental data for a bend test and a tension test. The software being used is Sierra Solid Mechanics, an implicit/explicit finite element code developed at Sandia National Labs in Albuquerque, New Mexico. The bend test experimental data was also obtained at Sandia Labs while the tension test data was found in a report online from Purdue University.

  19. Hybrid plasmonic nanodevices: Switching mechanism for the nonlinear emission

    SciTech Connect (OSTI)

    Bragas, Andrea V.; Singh, Mahi R.

    2014-03-31

    Control of the light emission at the nanoscale is of central interest in nanophotonics due to the many applications in very different fields, ranging from quantum information to biophysics. Resonant excitation of surface plasmon polaritons in metal nanoparticles create nanostructured and enhanced light fields around those structures, which produce their strong interaction in a hybrid nanodevice with other plasmonic or non-plasmonic objects. This interaction may in turn also modulate the far field with important consequences in the applications. We show in this paper that the nonlinear emission from semiconductor quantum dots is strongly affected by the close presence of metal nanoparticles, which are resonantly excited. Using a pulsed laser, optical second harmonic is generated in the quantum dot, and it is highly enhanced when the laser is tuned around the nanoparticle plasmon resonance. Even more interesting is the demonstration of a switching mechanism, controlled by an external continuous-wave field, which can enhance or extinguish the SH signal, even when the pulsed laser is always on. Experimental observations are in excellent agreement with the theoretical calculations, based on the dipole-dipole near-field coupling of the objects forming the hybrid system.

  20. Bilinear covariants and spinor fields duality in quantum Clifford algebras

    SciTech Connect (OSTI)

    Ab?amowicz, Rafa?; Gonçalves, Icaro; Rocha, Roldão da

    2014-10-15

    Classification of quantum spinor fields according to quantum bilinear covariants is introduced in a context of quantum Clifford algebras on Minkowski spacetime. Once the bilinear covariants are expressed in terms of algebraic spinor fields, the duality between spinor and quantum spinor fields can be discussed. Thus, by endowing the underlying spacetime with an arbitrary bilinear form with an antisymmetric part in addition to a symmetric spacetime metric, quantum algebraic spinor fields and deformed bilinear covariants can be constructed. They are thus compared to the classical (non quantum) ones. Classes of quantum spinor fields classes are introduced and compared with Lounesto's spinor field classification. A physical interpretation of the deformed parts and the underlying Z-grading is proposed. The existence of an arbitrary bilinear form endowing the spacetime already has been explored in the literature in the context of quantum gravity [S. W. Hawking, “The unpredictability of quantum gravity,” Commun. Math. Phys. 87, 395 (1982)]. Here, it is shown further to play a prominent role in the structure of Dirac, Weyl, and Majorana spinor fields, besides the most general flagpoles and flag-dipoles. We introduce a new duality between the standard and the quantum spinor fields, by showing that when Clifford algebras over vector spaces endowed with an arbitrary bilinear form are taken into account, a mixture among the classes does occur. Consequently, novel features regarding the spinor fields can be derived.

  1. Quantum fields in toroidal topology

    SciTech Connect (OSTI)

    Khanna, F.C.; Malbouisson, A.P.C.; Santana, A.E.

    2011-10-15

    The standard representation of c*-algebra is used to describe fields in compactified space-time dimensions characterized by topologies of the type {Gamma}{sub D}{sup d}=(S{sup 1}){sup d}xM{sup D-d}. The modular operator is generalized to introduce representations of isometry groups. The Poincare symmetry is analyzed and then we construct the modular representation by using linear transformations in the field modes, similar to the Bogoliubov transformation. This provides a mechanism for compactification of the Minkowski space-time, which follows as a generalization of the Fourier integral representation of the propagator at finite temperature. An important result is that the 2x2 representation of the real-time formalism is not needed. The end result on calculating observables is described as a condensate in the ground state. We initially analyze the free Klein-Gordon and Dirac fields, and then formulate non-abelian gauge theories in {Gamma}{sub D}{sup d}. Using the S-matrix, the decay of particles is calculated in order to show the effect of the compactification. - Highlights: > C*-algebra is used to describe fields in compactified space-time dimensions. > The space-time is characterized by toroidal topologies. > Representations of the Poincare group are studied by using the modular operator. > We derive non-abelian gauge theories in compactified regions of space-time. > We show the compactification effect in the decay of particles using the S-matrix.

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

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

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

    2015-03-04

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

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

    SciTech Connect (OSTI)

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

    2015-03-04

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

  4. Femtosecond measurements of near-infrared pulse induced mid-infrared transmission modulation of quantum cascade lasers

    SciTech Connect (OSTI)

    Cai, Hong; Liu, Sheng; Lalanne, Elaine; Guo, Dingkai; Chen, Xing; Choa, Fow-Sen; Wang, Xiaojun; Johnson, Anthony M.

    2014-05-26

    We temporally resolved the ultrafast mid-infrared transmission modulation of quantum cascade lasers (QCLs) using a near-infrared pump/mid-infrared probe technique at room temperature. Two different femtosecond wavelength pumps were used with photon energy above and below the quantum well (QW) bandgap. The shorter wavelength pump modulates the mid-infrared probe transmission through interband transition assisted mechanisms, resulting in a high transmission modulation depth and several nanoseconds recovery lifetime. In contrast, pumping with a photon energy below the QW bandgap induces a smaller transmission modulation depth but much faster (several picoseconds) recovery lifetime, attributed to intersubband transition assisted mechanisms. The latter ultrafast modulation (>60?GHz) could provide a potential way to realize fast QCL based free space optical communication.

  5. How state preparation can affect a quantum experiment: Quantum process tomography for open systems

    SciTech Connect (OSTI)

    Kuah, Aik-meng; Modi, Kavan; Rodriguez-Rosario, Cesar A.; Sudarshan, E. C. G. [Center for Complex Quantum Systems, University of Texas at Austin, Austin, Texas 78712 (United States)

    2007-10-15

    We study the effects of the preparation of input states in a quantum tomography experiment. We show that maps arising from a quantum process tomography experiment (called process maps) differ from the well-known dynamical maps. The difference between the two is due to the preparation procedure that is necessary for any quantum experiment. We study two preparation procedures: stochastic preparation and preparation by measurements. The stochastic preparation procedure yields process maps that are linear, while the preparations using von Neumann measurements lead to nonlinear processes and can only be consistently described by a bilinear process map. A process tomography recipe is derived for preparation by measurement for qubits. The difference between the two methods is analyzed in terms of a quantum process tomography experiment. A verification protocol is proposed to differentiate between linear processes and bilinear processes. We also emphasize that the preparation procedure will have a nontrivial effect for any quantum experiment in which the system of interest interacts with its environment.

  6. Electron states in semiconductor quantum dots

    SciTech Connect (OSTI)

    Dhayal, Suman S.; Ramaniah, Lavanya M.; Ruda, Harry E.; Nair, Selvakumar V.

    2014-11-28

    In this work, the electronic structures of quantum dots (QDs) of nine direct band gap semiconductor materials belonging to the group II-VI and III-V families are investigated, within the empirical tight-binding framework, in the effective bond orbital model. This methodology is shown to accurately describe these systems, yielding, at the same time, qualitative insights into their electronic properties. Various features of the bulk band structure such as band-gaps, band curvature, and band widths around symmetry points affect the quantum confinement of electrons and holes. These effects are identified and quantified. A comparison with experimental data yields good agreement with the calculations. These theoretical results would help quantify the optical response of QDs of these materials and provide useful input for applications.

  7. Trace anomaly on a quantum spacetime manifold

    SciTech Connect (OSTI)

    Spallucci, Euro; Smailagic, Anais; Nicolini, Piero

    2006-04-15

    In this paper we investigate the trace anomaly in a space-time where single events are delocalized as a consequence of short distance quantum coordinate fluctuations. We obtain a modified form of heat kernel asymptotic expansion which does not suffer from short distance divergences. Calculation of the trace anomaly is performed using an IR regulator in order to circumvent the absence of UV infinities. The explicit form of the trace anomaly is presented and the corresponding 2D Polyakov effective action and energy-momentum tensor are obtained. The vacuum expectation value of the energy-momentum tensor in the Boulware, Hartle-Hawking and Unruh vacua is explicitly calculated in a rt section of a recently found, noncommutative inspired, Schwarzschild-like solution of the Einstein equations. The standard short distance divergences in the vacuum expectation values are regularized in agreement with the absence of UV infinities removed by quantum coordinate fluctuations.

  8. 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}

  9. The Quantum Energy Density: Improved E

    SciTech Connect (OSTI)

    Krogel, Jaron; Yu, Min; Kim, Jeongnim; Ceperley, David M.

    2013-01-01

    We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, dened in terms of Hamiltonian components and density operators, returns the correct Hamiltonian when integrated over a volume containing a cluster of particles. This property is demonstrated for a helium-neon \\gas," showing that atomic energies obtained from the energy density correspond to eigenvalues of isolated systems. The formation energies of defects or interfaces are typically calculated as total energy dierences. Using a model of delta-doped silicon (where dopant atoms form a thin plane) we show how interfacial energies can be calculated more eciently with the energy density, since the region of interest is small. We also demonstrate how the energy density correctly transitions to the bulk limit away from the interface where the correct energy is obtainable from a separate total energy calculation.

  10. Quantum Monte Carlo by message passing

    SciTech Connect (OSTI)

    Bonca, J.; Gubernatis, J.E.

    1993-01-01

    We summarize results of quantum Monte Carlo simulations of the degenerate single-impurity Anderson model using the impurity algorithm of Hirsch and Fye. Using methods of Bayesian statistical inference, coupled with the principle of maximum entropy, we extracted the single-particle spectral density from the imaginary-time Green's function. The variations of resulting spectral densities with model parameters agree qualitatively with the spectral densities predicted by NCA calculations. All the simulations were performed on a cluster of 16 IBM R6000/560 workstations under the control of the message-passing software PVM. We described the trivial parallelization of our quantum Monte Carlo code both for the cluster and the CM-5 computer. Other issues for effective parallelization of the impurity algorithm are also discussed.

  11. Quantum Monte Carlo by message passing

    SciTech Connect (OSTI)

    Bonca, J.; Gubernatis, J.E.

    1993-05-01

    We summarize results of quantum Monte Carlo simulations of the degenerate single-impurity Anderson model using the impurity algorithm of Hirsch and Fye. Using methods of Bayesian statistical inference, coupled with the principle of maximum entropy, we extracted the single-particle spectral density from the imaginary-time Green`s function. The variations of resulting spectral densities with model parameters agree qualitatively with the spectral densities predicted by NCA calculations. All the simulations were performed on a cluster of 16 IBM R6000/560 workstations under the control of the message-passing software PVM. We described the trivial parallelization of our quantum Monte Carlo code both for the cluster and the CM-5 computer. Other issues for effective parallelization of the impurity algorithm are also discussed.

  12. Geometric spin manipulation in semiconductor quantum dots

    SciTech Connect (OSTI)

    Prabhakar, Sanjay Melnik, Roderick; Inomata, Akira

    2014-04-07

    We propose a method to flip the spin completely by an adiabatic transport of quantum dots. We show that it is possible to flip the spin by inducing a geometric phase on the spin state of a quantum dot. We estimate the geometric spin flip time (approximately 2 ps) which turned out to be much shorter than the experimentally reported decoherence time (approximately 100 ns) that would provide an alternative means of fliping the spin before reaching decoherence. It is important that both the Rashba coupling and the Dresselhaus coupling are present for inducing a phase necessary for spin flip. If one of them is absent, the induced phase is trivial and irrelevant for spin-flip.

  13. Quantum gravity effects in the Kerr spacetime

    SciTech Connect (OSTI)

    Reuter, M.; Tuiran, E.

    2011-02-15

    We analyze the impact of the leading quantum gravity effects on the properties of black holes with nonzero angular momentum by performing a suitable renormalization group improvement of the classical Kerr metric within quantum Einstein gravity. In particular, we explore the structure of the horizons, the ergosphere, and the static limit surfaces as well as the phase space available for the Penrose process. The positivity properties of the effective vacuum energy-momentum tensor are also discussed and the 'dressing' of the black hole's mass and angular momentum are investigated by computing the corresponding Komar integrals. The pertinent Smarr formula turns out to retain its classical form. As for their thermodynamical properties, a modified first law of black-hole thermodynamics is found to be satisfied by the improved black holes (to second order in the angular momentum); the corresponding Bekenstein-Hawking temperature is not proportional to the surface gravity.

  14. Process tomography for unitary quantum channels

    SciTech Connect (OSTI)

    Gutoski, Gus; Johnston, Nathaniel

    2014-03-15

    We study the number of measurements required for quantum process tomography under prior information, such as a promise that the unknown channel is unitary. We introduce the notion of an interactive observable and we show that any unitary channel acting on a d-level quantum system can be uniquely identified among all other channels (unitary or otherwise) with only O(d{sup 2}) interactive observables, as opposed to the O(d{sup 4}) required for tomography of arbitrary channels. This result generalizes to the problem of identifying channels with at most q Kraus operators, and slight improvements can be obtained if we wish to identify such a channel only among unital channels or among other channels with q Kraus operators. These results are proven via explicit construction of large subspaces of Hermitian matrices with various conditions on rank, eigenvalues, and partial trace. Our constructions are built upon various forms of totally nonsingular matrices.

  15. Group representations, error bases and quantum codes

    SciTech Connect (OSTI)

    Knill, E

    1996-01-01

    This report continues the discussion of unitary error bases and quantum codes. Nice error bases are characterized in terms of the existence of certain characters in a group. A general construction for error bases which are non-abelian over the center is given. The method for obtaining codes due to Calderbank et al. is generalized and expressed purely in representation theoretic terms. The significance of the inertia subgroup both for constructing codes and obtaining the set of transversally implementable operations is demonstrated.

  16. Quantum chaos and sensitivity to system parameters

    SciTech Connect (OSTI)

    Bhanot, G.V. (Institute for Advanced Study, Princeton, NJ (United States)); Parikh, J.C.; Sheorey, V.B. (Physical Research Lab., Navrangpura (India)); Pandey, A. (Jawaharlal Nehru Univ., New Delhi (India) Univ. of Rochester, NY (United States))

    1990-01-01

    The authors study the eigenfunctions and eigenvalues of the Hamiltonian H=p[sup 2][sub x]+p[sup 2][sub y]+x[sup 4]+y[sup 4]+[alpha]x[sup 2]y[sup 2] in the classically chaotic regime. It is shown that the overlap of wavefunctions at neighboring [alpha] values provides a sensitive measure to demonstrate the onset of chaos in quantum systems.

  17. 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 Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management

  18. Research Challenge 2: Quantum Dots and Phosphors

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

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

  19. Analysis of Nuclear Quantum Phase Transitions

    SciTech Connect (OSTI)

    Li, Z. P.; Meng, J.; Niksic, T.; Vretenar, D.; Lalazissis, G. A.; Ring, P.

    2009-08-26

    A microscopic analysis, based on nuclear energy density functionals, is presented for shape phase transitions in Nd isotopes. Low-lying excitation spectra and transition probabilities are calculated starting from a five-dimensional Hamiltonian, with parameters determined by constrained relativistic mean-field calculations for triaxial shapes. The results reproduce available data, and show that there is an abrupt change of structure at N = 90, that corresponds to a first-order quantum phase transition between spherical and axially deformed shapes.

  20. NiW and NiRu Bimetallic Catalysts for Ethylene Steam Reforming: Alternative Mechanisms for Sulfur Resistance

    SciTech Connect (OSTI)

    Rangan, M.; Yung, M. M.; Medlin, J. W.

    2012-06-01

    Previous investigations of Ni-based catalysts for the steam reforming of hydrocarbons have indicated that the addition of a second metal can reduce the effects of sulfur poisoning. Two systems that have previously shown promise for such applications, NiW and NiRu, are considered here for the steam reforming of ethylene, a key component of biomass derived tars. Monometallic and bimetallic Al{sub 2}O{sub 3}-supported Ni and W catalysts were employed for ethylene steam reforming in the presence and absence of sulfur. The NiW catalysts were less active than Ni in the absence of sulfur, but were more active in the presence of 50 ppm H{sub 2}S. The mechanism for the W-induced improvements in sulfur resistance appears to be different from that for Ru in NiRu. To probe reasons for the sulfur resistance of NiRu, the adsorption of S and C{sub 2}H{sub 4} on several bimetallic NiRu alloy surfaces ranging from 11 to 33 % Ru was studied using density functional theory (DFT). The DFT studies reveal that sulfur adsorption is generally favored on hollow sites containing Ru. Ethylene preferentially adsorbs atop the Ru atom in all the NiRu (111) alloys investigated. By comparing trends across the various bimetallic models considered, sulfur adsorption was observed to be correlated with the density of occupied states near the Fermi level while C{sub 2}H{sub 4} adsorption was correlated with the number of unoccupied states in the d-band. The diverging mechanisms for S and C{sub 2}H{sub 4} adsorption allow for bimetallic surfaces such as NiRu that enhance ethylene binding without accompanying increases in sulfur binding energy. In contrast, bimetallics such as NiSn and NiW appear to decrease the affinity of the surface for both the reagent and the poison.

  1. A tamper-indicating quantum seal

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

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

    2016-01-04

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

  2. Quantum dynamics of fast chemical reactions

    SciTech Connect (OSTI)

    Light, J.C.

    1993-12-01

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

  3. Duplex quantum communication through a spin chain

    SciTech Connect (OSTI)

    Wang Zhaoming; Gu Yongjian [Department of Physics, Ocean University of China, Qingdao 266100 (China); Bishop, C. Allen [Department of Physics, Southern Illinois University, Carbondale, Illinois 62901-4401 (United States); Shao Bin [Department of Physics, Beijing Institute of Technology, Beijing 100081 (China)

    2011-08-15

    Data multiplexing within a quantum computer can allow for the simultaneous transfer of multiple streams of information over a shared medium thereby minimizing the number of channels needed for requisite data transmission. Here, we investigate a two-way quantum communication protocol using a spin chain placed in an external magnetic field. In our scheme, Alice and Bob each play the role of a sender and a receiver as two states, cos(({theta}{sub 1}/2))0+sin(({theta}{sub 1}/2))e{sup i{phi}{sub 1}}1 and cos(({theta}{sub 2}/2))0+sin(({theta}{sub 2}/2))e{sup i{phi}{sub 2}}1, are transferred through one channel simultaneously. We find that the transmission fidelity at each end of a spin chain can usually be enhanced by the presence of a second party. This is an important result for establishing the viability of duplex quantum communication through spin chain networks.

  4. Class of model problems in three-body quantum mechanics that admit exact solutions

    SciTech Connect (OSTI)

    Takibayev, N. Zh.

    2008-03-15

    An approach to solving scattering problems in three-body systems for cases where the mass of one of the particles is extremely small in relation to the masses of the other two particles and where the pair potentials of interaction between the particles involved are separable is developed. Exact analytic solutions to such model problems are found for the scattering of a light particle on two fixed centers and on two interacting heavy particles. It is shown that new resonances and a dynamical resonance enhancement may appear in a three-body system.

  5. The quantum mechanics of ion-enhanced field emission and how it influences microscale gas breakdown

    SciTech Connect (OSTI)

    Li, Yingjie; Go, David B.

    2014-09-14

    The presence of a positive gas ion can enhance cold electron field emission by deforming the potential barrier and increasing the tunneling probability of electrons—a process known as ion-enhanced field emission. In microscale gas discharges, ion-enhanced field emission produces additional emission from the cathode and effectively reduces the voltage required to breakdown a gaseous medium at the microscale (<10 ?m). In this work, we enhance classic field emission theory by determining the impact of a gaseous ion on electron tunneling and compute the effect of ion-enhanced field emission on the breakdown voltage. We reveal that the current density for ion-enhanced field emission retains the same scaling as vacuum cold field emission and that this leads to deviations from traditional breakdown theory at microscale dimensions.

  6. Symplectic quantum mechanics and Chern-Simons gauge theory. II. Mapping tori of tori

    SciTech Connect (OSTI)

    Jeffrey, Lisa C.

    2013-05-15

    We compute the semiclassical formulas for the partition functions obtained using two different Lagrangians: the Chern-Simons functional and the symplectic action functional.

  7. Minimal position-velocity uncertainty wave packets in relativistic and non-relativistic quantum mechanics

    SciTech Connect (OSTI)

    Al-Hashimi, M.H. Wiese, U.-J.

    2009-12-15

    We consider wave packets of free particles with a general energy-momentum dispersion relation E(p). The spreading of the wave packet is determined by the velocity v={partial_derivative}{sub p}E. The position-velocity uncertainty relation {delta}x{delta}v{>=}1/2 |<{partial_derivative}{sub p}{sup 2}E>| is saturated by minimal uncertainty wave packets {phi}(p)=Aexp(-{alpha}E(p)+{beta}p). In addition to the standard minimal Gaussian wave packets corresponding to the non-relativistic dispersion relation E(p)=p{sup 2}/2m, analytic calculations are presented for the spreading of wave packets with minimal position-velocity uncertainty product for the lattice dispersion relation E(p)=-cos(pa)/ma{sup 2} as well as for the relativistic dispersion relation E(p)={radical}(p{sup 2}+m{sup 2}). The boost properties of moving relativistic wave packets as well as the propagation of wave packets in an expanding Universe are also discussed.

  8. 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.

  9. Quantum and Thermodynamic Properties of Spontaneous and Low-Energy Induced Fission of Nuclei

    SciTech Connect (OSTI)

    Kadmensky, S.G. [Voronezh State University, Universitetskaya pl. 1, Voronezh, 394693 (Russian Federation)

    2005-12-01

    It is shown that A. Bohr's concept of transition fission states can be matched with the properties of Coriolis interaction if an axisymmetric fissile nucleus near the scission point remains cold despite a nonadiabatic character of nuclear collective deformation motion. The quantum and thermodynamic properties of various stages of binary and ternary fission after the descent of a fissile nucleus from the outer saddle point are studied within quantum-mechanical fission theory. It is shown that two-particle nucleon-nucleon correlations--in particular, superfluid correlations--play an important role in the formation of fission products and in the classification of fission transitions. The distributions of thermalized primary fission fragments with respect to spins and their projections onto the symmetry axis of the fissile nucleus and fission fragments are constructed, these distributions determining the properties of prompt neutrons and gamma rays emitted by these fragments. A new nonevaporation mechanism of third-particle production in ternary fission is proposed. This mechanism involves transitions of third particles from the cluster states of the fissile-nucleus neck to high-energy states under effects of the shake-off type that are due to the nonadiabatic character of nuclear collective deformation motion.

  10. Atomic quantum corrals for Bose-Einstein condensates

    SciTech Connect (OSTI)

    Xiong Hongwei [State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071 (China); Kavli Institute for Theoretical Physics China, Chinese Academy of Sciences, Beijing 100190 (China); Wu Biao [Kavli Institute for Theoretical Physics China, Chinese Academy of Sciences, Beijing 100190 (China); International Center for Quantum Materials, Peking University, Beijing 100871 (China); Institute of Physics, Chinese Academy of Sciences, Beijing 100190 (China)

    2010-11-15

    We consider the dynamics of Bose-Einstein condensates in a corral-like potential. Compared to the electronic quantum corrals, the atomic quantum corrals have the advantages of allowing direct and convenient observation of the wave dynamics, together with adjustable interaction strength. Our numerical study shows that these advantages not only allow exploration of the rich dynamical structures in the density distribution but also make the corrals useful in many other aspects. In particular, the corrals for atoms can be arranged into a stadium shape for the experimental visualization of quantum chaos, which has been elusive with electronic quantum corrals. The density correlation is used to describe quantitatively the dynamical quantum chaos. Furthermore, we find that the interatomic interaction can greatly enhance the dynamical quantum chaos, for example, inducing a chaotic behavior even in circle-shaped corrals.

  11. 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.

  12. Semiconductor Quantum Rods as Single Molecule FluorescentBiological Labels

    SciTech Connect (OSTI)

    Fu, Aihua; Gu, Weiwei; Boussert, Benjamine; Koski, Kristie; Gerion, Daniele; Manna, Liberato; Le Gros, Mark; Larabell, Carolyn; Alivisatos, A. Paul

    2006-05-29

    In recent years, semiconductor quantum dots have beenapplied with great advantage in a wide range of biological imagingapplications. The continuing developments in the synthesis of nanoscalematerials and specifically in the area of colloidal semiconductornanocrystals have created an opportunity to generate a next generation ofbiological labels with complementary or in some cases enhanced propertiescompared to colloidal quantum dots. In this paper, we report thedevelopment of rod shaped semiconductor nanocrystals (quantum rods) asnew fluorescent biological labels. We have engineered biocompatiblequantum rods by surface silanization and have applied them fornon-specific cell tracking as well as specific cellular targeting. Theproperties of quantum rods as demonstrated here are enhanced sensitivityand greater resistance for degradation as compared to quantum dots.Quantum rods have many potential applications as biological labels insituations where their properties offer advantages over quantumdots.

  13. 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.

  14. An analysis of quantum effects on the thermodynamic properties of cryogenic hydrogen using the path integral method

    SciTech Connect (OSTI)

    Nagashima, H.; Tsuda, S.; Tsuboi, N.; Koshi, M.; Hayashi, K. A.; Tokumasu, T.

    2014-04-07

    In this paper, we describe the analysis of the thermodynamic properties of cryogenic hydrogen using classical molecular dynamics (MD) and path integral MD (PIMD) method to understand the effects of the quantum nature of hydrogen molecules. We performed constant NVE MD simulations across a wide density–temperature region to establish an equation of state (EOS). Moreover, the quantum effect on the difference of molecular mechanism of pressure–volume–temperature relationship was addressed. The EOS was derived based on the classical mechanism idea only using the MD simulation results. Simulation results were compared with each MD method and experimental data. As a result, it was confirmed that although the EOS on the basis of classical MD cannot reproduce the experimental data of saturation property of hydrogen in the high-density region, the EOS on the basis of PIMD well reproduces those thermodynamic properties of hydrogen. Moreover, it was clarified that taking quantum effects into account makes the repulsion force larger and the potential well shallower. Because of this mechanism, the intermolecular interaction of hydrogen molecules diminishes and the virial pressure increases.

  15. Residential Mechanical Precooling

    SciTech Connect (OSTI)

    German, a.; Hoeschele, M.

    2014-12-01

    This research conducted by the Alliance for Residential Building Innovation team evaluated mechanical air conditioner pre-cooling strategies in homes throughout the United States. EnergyPlus modeling evaluated two homes with different performance characteristics in seven climates. Results are applicable to new construction homes and most existing homes built in the last 10 years, as well as fairly efficient retrofitted homes.

  16. Charge transport and memristive properties of graphene quantum dots embedded in poly(3-hexylthiophene) matrix

    SciTech Connect (OSTI)

    Cosmin Obreja, Alexandru; Cristea, Dana; Radoi, Antonio; Gavrila, Raluca; Comanescu, Florin; Kusko, Cristian; Mihalache, Iuliana

    2014-08-25

    We show that graphene quantum dots (GQD) embedded in a semiconducting poly(3-hexylthiophene) polymeric matrix act as charge trapping nanomaterials. In plane current-voltage (I-V) measurements of thin films realized from this nanocomposite deposited on gold interdigitated electrodes revealed that the GQD enhanced dramatically the hole transport. I-V characteristics exhibited a strong nonlinear behavior and a pinched hysteresis loop, a signature of a memristive response. The transport properties of this nanocomposite were explained in terms of a trap controlled space charge limited current mechanism.

  17. Feedback cooling of cantilever motion using a quantum point contact transducer

    SciTech Connect (OSTI)

    Montinaro, M.; Mehlin, A.; Solanki, H. S.; Peddibhotla, P.; Poggio, M.; Mack, S.; Awschalom, D. D.

    2012-09-24

    We use a quantum point contact (QPC) as a displacement transducer to measure and control the low-temperature thermal motion of a nearby micromechanical cantilever. The QPC is included in an active feedback loop designed to cool the cantilever's fundamental mechanical mode, achieving a squashing of the QPC noise at high gain. The minimum achieved effective mode temperature of 0.2 K and the displacement resolution of 10{sup -11} m/{radical}(Hz) are limited by the performance of the QPC as a one-dimensional conductor and by the cantilever-QPC capacitive coupling.

  18. Nanoscale engineering boosts performance of quantum dot light emitting

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

    diodes Quantum dot light emitting diodes Nanoscale engineering boosts performance of quantum dot light emitting diodes Quantum dots are nano-sized semiconductor particles whose emission color can be tuned by simply changing their dimensions. October 25, 2013 Postdoctoral researcher Young-Shin Park characterizing emission spectra of LEDs in the Los Alamos National Laboratory optical laboratory. Postdoctoral researcher Young-Shin Park characterizing emission spectra of LEDs in the Los Alamos

  19. 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 proposed that insulators with large band gaps and strong spin-orbit coupling can host a new phase of quantum matter called a topological insulator that is characterized by entangled wavefunctions. The proposal has now been realized by an international collaboration led by researchers from Princeton University who studied

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

    Office of Scientific and Technical Information (OSTI)

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

  1. Heavy pair production currents with general quantum numbers in

    Office of Scientific and Technical Information (OSTI)

    dimensionally regularized nonrelativistic QCD (Journal Article) | SciTech Connect Heavy pair production currents with general quantum numbers in dimensionally regularized nonrelativistic QCD Citation Details In-Document Search Title: Heavy pair production currents with general quantum numbers in dimensionally regularized nonrelativistic QCD We discuss the form and construction of general color singlet heavy particle-antiparticle pair production currents for arbitrary quantum numbers, and

  2. Measurement-only topological quantum computation via anyonic interferometry

    Office of Scientific and Technical Information (OSTI)

    (Journal Article) | SciTech Connect Measurement-only topological quantum computation via anyonic interferometry Citation Details In-Document Search Title: Measurement-only topological quantum computation via anyonic interferometry We describe measurement-only topological quantum computation using both projective and interferometrical measurement of topological charge. We demonstrate how anyonic teleportation can be achieved using 'forced measurement' protocols for both types of measurement.

  3. Correlated electron dynamics with time-dependent quantum Monte Carlo:

    Office of Scientific and Technical Information (OSTI)

    Three-dimensional helium (Journal Article) | SciTech Connect Correlated electron dynamics with time-dependent quantum Monte Carlo: Three-dimensional helium Citation Details In-Document Search Title: Correlated electron dynamics with time-dependent quantum Monte Carlo: Three-dimensional helium Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient

  4. Emerging Properties of Quantum Matter - Case Studies of Topological and

    Office of Scientific and Technical Information (OSTI)

    Superconducting Phases (Conference) | SciTech Connect Conference: Emerging Properties of Quantum Matter - Case Studies of Topological and Superconducting Phases Citation Details In-Document Search Title: Emerging Properties of Quantum Matter - Case Studies of Topological and Superconducting Phases Emerging properties in quantum matter is a major theme of modern physics, with the promise that insights gained would have implications far beyond these materials. This talk will address two

  5. Quantum and Dirac Materials for Energy Applications Conference (QDM-15)

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

    March » Quantum and Dirac Materials for Energy Applications Quantum and Dirac Materials for Energy Applications Conference (QDM-15) WHEN: Mar 08, 2015 8:00 AM - Mar 11, 2015 5:00 PM WHERE: La Fonda Hotel Santa Fe, NM CONTACT: Caryll Blount 505 665-3950 CATEGORY: Science TYPE: Conference INTERNAL: Calendar Login Event Description 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

  6. Entanglement versus relaxation and decoherence in a quantum algorithm for quantum chaos

    SciTech Connect (OSTI)

    Bettelli, S.; Shepelyansky, D.L. [Laboratoire de Physique Quantique, UMR 5626 du CNRS, Universite Paul Sabatier, 31062 Toulouse Cedex 4 (France)

    2003-05-01

    We study analytically and numerically the behavior of the concurrence (a measure of the entanglement of formation) of a pair of qubits in a quantum computer operating an efficient algorithm for quantum chaos. Our results show that in an ideal algorithm the entanglement decays exponentially with the diffusive relaxation rate induced by classical chaos. This decay reaches a residual level which drops exponentially with increasing number of qubits n{sub q}. Decoherence destroys the residual entanglement with a rate exponential in n{sub q}.

  7. Quantum optics with single nanodiamonds flying over gold films: Towards a Robust quantum plasmonics

    SciTech Connect (OSTI)

    Mollet, O.; Drezet, A.; Huant, S.

    2013-12-04

    A nanodiamond (ND) hosting nitrogen-vacancy (NV) color centers is attached on the apex of an optical tip for near-field microscopy. Its fluorescence is used to launch surface plasmon-polaritons (SPPs) in a thin polycrystalline gold film. It is shown that the quantum nature of the initial source of light is preserved after conversion to SPPs. This opens the way to a deterministic quantum plasmonics, where single SPPs can be injected at well-defined positions in a plasmonic device produced by top-down approaches.

  8. Deviation from the Knudsen law on quantum gases

    SciTech Connect (OSTI)

    Babac, Gulru

    2014-12-09

    Gas flow in micro/nano scale systems has been generally studied for the Maxwell gases. In the limits of very low temperature and very confined domains, the Maxwellian approximation can break down and the quantum character of the gases becomes important. In these cases, Knudsen law, which is one of the important equations to analyze rarefied gas flows is invalid and should be reanalyzed for quantum gases. In this work, the availability of quantum gas conditions in the high Knudsen number cases is discussed and Knudsen law is analyzed for quantum gases.

  9. Lorentz Invariant phenomenological model of quantum gravity: A minimalistic presentation

    SciTech Connect (OSTI)

    Bonder, Yuri

    2012-08-24

    The purpose of this paper is to give a minimalistic and self-contained presentation of a Lorentz Invariant phenomenological model of Quantum Gravity.

  10. New parton distribution functions from a global analysis of quantum...

    Office of Scientific and Technical Information (OSTI)

    New parton distribution functions from a global analysis of quantum chromodynamics ... Country of Publication: United States Language: English Word Cloud More Like This Free Publicly ...

  11. Sandia Energy - Research Challenge 2: Quantum Dots and Phosphors

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

    2: Quantum Dots and Phosphors Home Energy Research EFRCs Solid-State Lighting Science EFRC Our SSLS EFRC's Scientific Research Challenges and Publications Research Challenge 2:...

  12. Materials Frontiers to Empower Quantum Computing (Technical Report...

    Office of Scientific and Technical Information (OSTI)

    and their origins in materials defects and environmental coupling. Realizing this vision systematically and predictively will be transformative for quantum computing and will...

  13. Quantum cryptography put to work for electric grid security

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

    demonstration of securing control data for electric grids using quantum cryptography. ... research and prove emerging smart grid technology in a fully customizable environment. ...

  14. Entanglement, Holography, and the Quantum Phases of Matter (Conference...

    Office of Scientific and Technical Information (OSTI)

    I will discuss the impact of such ideas on studies of quantum phase transitions, and of novel metals. Authors: Sachdev, Subir 1 + Show Author Affiliations Harvard University ...

  15. Quantum Oscillations from Nodal Bilayer Magnetic Breakdown in...

    Office of Scientific and Technical Information (OSTI)

    Temperature Superconductor YBa2Cu3O6+x Citation Details In-Document Search Title: Quantum Oscillations from Nodal Bilayer Magnetic Breakdown in the Underdoped High Temperature ...

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

    Office of Scientific and Technical Information (OSTI)

    the properties of the conformal structure of the wave function of these quantum critical systems. The calculation of the universal term reduces to a problem in boundary conformal...

  17. Quantum Materials Corporation formerly Hague Corp | Open Energy...

    Open Energy Info (EERE)

    Corporation formerly Hague Corp Jump to: navigation, search Name: Quantum Materials Corporation (formerly Hague Corp) Sector: Renewable Energy Product: Through their wholly owned...

  18. Robert B. Laughlin and the Fractional Quantum Hall Effect

    Office of Scientific and Technical Information (OSTI)

    Robert B. Laughlin and the Fractional Quantum Hall Effect Resources with Additional Information Robert B. Laughlin Photo Courtesy of LLNL Robert B. Laughlin shared the 1998 Nobel...

  19. Bob Lucas USC - Lockheed Martin Quantum Computing Center Information...

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

    the User's Knowledge of Resilience Bob Lucas USC - Lockheed Martin Quantum Computing Center Information Sciences Institute Viterbi School of Engineering Collaborators * USC Jacque...

  20. 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.

  1. Detection and measurement of electroreflectance on quantum cascade...

    Office of Scientific and Technical Information (OSTI)

    Detection and measurement of electroreflectance on quantum cascade laser device using Fourier transform infrared microscope Citation Details In-Document Search Title: Detection and...

  2. Evidence for an anomalous quantum state of protons in nanoconfined...

    Office of Scientific and Technical Information (OSTI)

    of protons in nanoconfined water Citation Details In-Document Search Title: Evidence for an anomalous quantum state of protons in nanoconfined water Deep inelastic neutron ...

  3. Quantum critical scaling and superconductivity in heavy electron...

    Office of Scientific and Technical Information (OSTI)

    This content will become publicly available on November 16, 2016 Title: Quantum critical ... become publicly available on November 16, 2016 Publisher's Version of Record 10.1103...

  4. Rigidifying Fluorescent Linkers by MOF Formation for Quantum Yield

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

    Enhancement | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Rigidifying Fluorescent Linkers by MOF Formation for Quantum Yield Enhancement

  5. Experimental Observation of Quantum Oscillation of Surface Chemical Reactivities

    SciTech Connect (OSTI)

    Ma, X.; Jiang, P.; Qi, Y.; Jia, J.; Yang, Y.; Duan, W.; Li, W. X.; Bao, X.; Zhang, S. B.

    2007-05-29

    Here we present direct observation of a quantum reactivity with respect to the amounts of O2 adsorbed and the rates of surface oxidation as a function of film thickness on ultrathin (2-6 nm) Pb mesas by scanning tunneling microscopy. Simultaneous spectroscopic measurements on the electronic structures reveal a quantum oscillation that originates from quantum well states of the mesas, as a generalization of the Fabry-P{acute e}rot modes of confined electron waves. We expect the quantum reactivity to be a general phenomenon for most ultrathin metal films with broad implications, such as nanostructure tuning of surface reactivities and rational design of heterogeneous catalysts.

  6. Tuning Into the Right Wavelength: Quantum Dot Rainbow Increases...

    Office of Science (SC) Website

    Sequentially deposited green, orange, and red-emitting quantum dots serve as sensitizers ... converted more light than expected into energy compared with solar cells containing only ...

  7. Miniscule Mirrored Cavities Connect Quantum Memories | U.S. DOE...

    Office of Science (SC) Website

    Miniscule Mirrored Cavities Connect Quantum Memories Basic Energy Sciences (BES) BES Home ... Diamond optical cavities allow laser light (green arrow) to excite electrons on atoms held ...

  8. Photovoltaic Cell Quantum Efficiency Basics | Department of Energy

    Energy Savers [EERE]

    Quantum Efficiency Basics Photovoltaic Cell Quantum Efficiency Basics August 20, 2013 - 3:05pm Addthis Quantum efficiency (QE) is the ratio of the number of charge carriers collected by a photovoltaic (PV) cell to the number of photons-or packets of light-of a given energy shining on the solar cell. Quantum efficiency therefore relates to the response of a solar cell to the various wavelengths in the spectrum of light shining on the cell. The QE is given as a function of either wavelength or

  9. Transient quantum coherent response to a partially coherent radiation field

    SciTech Connect (OSTI)

    Sadeq, Zaheen S.; Brumer, Paul

    2014-02-21

    The response of an arbitrary closed quantum system to a partially coherent electric field is investigated, with a focus on the transient coherences in the system. As a model we examine, both perturbatively and numerically, the coherences induced in a three level V system. Both rapid turn-on and pulsed turn-on effects are investigated. The effect of a long and incoherent pulse is also considered, demonstrating that during the pulse the system shows a coherent response which reduces after the pulse is over. Both the pulsed scenario and the thermally broadened CW case approach a mixed state in the long time limit, with rates dictated by the adjacent level spacings and the coherence time of the light, and via a mechanism that is distinctly different from traditional decoherence. These two excitation scenarios are also explored for a minimal “toy” model of the electronic levels in pigment protein complex PC645 by both a collisionally broadened CW laser and by a noisy pulse, where unexpectedly long transient coherence times are observed and explained. The significance of environmentally induced decoherence is noted.

  10. Sierra Mechanics suite

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

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

  11. 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.

  12. SAMQUA - Quantum Numbers of Compound Nuclear States for R-Matrix...

    Office of Scientific and Technical Information (OSTI)

    SAMQUA - Quantum Numbers of Compound Nuclear States for R-Matrix Analyses Citation Details In-Document Search Title: SAMQUA - Quantum Numbers of Compound Nuclear States for ...

  13. Fractional Quantum Hall Effect at Landau Level Filling v=4/11...

    Office of Scientific and Technical Information (OSTI)

    Fractional Quantum Hall Effect at Landau Level Filling v411. Citation Details In-Document Search Title: Fractional Quantum Hall Effect at Landau Level Filling v411. Abstract...

  14. High-Efficiency Quantum-Well Thermoelectrics for Waste Heat Power...

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

    High-Efficiency Quantum-Well Thermoelectrics for Waste Heat Power Generation High-Efficiency Quantum-Well Thermoelectrics for Waste Heat Power Generation 2005 Diesel Engine ...

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

    SciTech Connect (OSTI)

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

    1992-06-08

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

  16. Quantum states for quantum processes: A toy model for ammonia inversion spectra

    SciTech Connect (OSTI)

    Arteca, Gustavo A. [Departement de Chimie et Biochimie and Biomolecular Sciences Programme, Laurentian University, Ramsey Lake Road, Sudbury, Ontario, Canada P3E 2C6 (Canada); Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala (Sweden); Tapia, O. [Department of Physical Chemistry, Uppsala University, A ring ngstroemlaboratoriet, Box 259, S-751 05 Uppsala (Sweden)

    2011-07-15

    Chemical transformations are viewed here as quantum processes modulated by external fields, that is, as shifts in reactant to product amplitudes within a quantum state represented by a linear (coherent) superposition of electronuclear basis functions; their electronic quantum numbers identify the ''chemical species.'' This basis set can be mapped from attractors built from a unique electronic configurational space that is invariant with respect to the nuclear geometry. In turn, the quantum numbers that label these basis functions and the semiclassical potentials for the electronic attractors may be used to derive reaction coordinates to monitor progress as a function of the applied field. A generalization of Feynman's three-state model for the ammonia inversion process illustrates the scheme; to enforce symmetry for the entire inversion process model and ensure invariance with respect to nuclear configurations, the three attractors and their basis functions are computed with a grid of fixed floating Gaussian functions. The external-field modulation of the effective inversion barrier is discussed within this conceptual approach. This analysis brings the descriptions of chemical processes near modern technologies that employ molecules to encode information by means of confinement and external fields.

  17. Imperfect relativistic mirrors in the quantum regime

    SciTech Connect (OSTI)

    Mendonça, J. T.; Serbeto, A.; Galvão, R. M. O.

    2014-05-15

    The collective backscattering of intense laser radiation by energetic electron beams is considered in the relativistic quantum regime. Exact solutions for the radiation field are obtained, for arbitrary electron pulse shapes and laser intensities. The electron beams act as imperfect nonlinear mirrors on the incident laser radiation. This collective backscattering process can lead to the development of new sources of ultra-short pulse radiation in the gamma-ray domain. Numerical examples show that, for plausible experimental conditions, intense pulses of gamma-rays, due to the double Doppler shift of the harmonics of the incident laser radiation, can be produced using the available technology, with durations less than 1 as.

  18. Undercompensated Kondo Impurity with Quantum Critical Point

    SciTech Connect (OSTI)

    Schlottmann, P.

    2000-02-14

    The low-temperature properties of a magnetic impurity of spin S interacting with an electron gas via anisotropic spin exchange are studied via Bethe's ansatz. For S>1/2 the impurity is only partially compensated at T=0 , leaving an effective spin that is neither integer nor half integer. The entropy has an essential singularity at H=T=0 , and the susceptibility and the specific heat follow power laws of H and T with nonuniversal exponents, which are the consequence of a quantum critical point. The results for the generalization to an arbitrary number of channels are also reported. (c) 2000 The American Physical Society.

  19. AVTA: 2010 Quantum Escape PHEV Testing Results

    Broader source: Energy.gov [DOE]

    The Vehicle Technologies Office's Advanced Vehicle Testing Activity carries out testing on a wide range of advanced vehicles and technologies on dynamometers, closed test tracks, and on-the-road. These results provide benchmark data that researchers can use to develop technology models and guide future research and development. The following reports describe results of testing done on a 2010 Quantum Escape PHEV, an experimental model not currently for sale. The baseline performance testing provides a point of comparison for the other test results. Taken together, these reports give an overall view of how this vehicle functions under extensive testing. This research was conducted by Idaho National Laboratory.

  20. Quantum chaos and thermalization in gapped systems

    SciTech Connect (OSTI)

    Rigol, Marcos [Department of Physics, Georgetown University, Washington, DC 20057 (United States); Santos, Lea F. [Department of Physics, Yeshiva University, New York, New York 10016 (United States)

    2010-07-15

    We investigate the onset of thermalization and quantum chaos in finite one-dimensional gapped systems of hard-core bosons. Integrability in these systems is broken by next-nearest-neighbor repulsive interactions, which also generate a superfluid to insulator transition. By employing full exact diagonalization, we study chaos indicators and few-body observables. We show that with increasing system size, chaotic behavior is seen over a broader range of parameters and, in particular, deeper into the insulating phase. Concomitantly, we observe that, as the system size increases, the eigenstate thermalization hypothesis extends its range of validity inside the insulating phase and is accompanied by the thermalization of the system.