Sample records for dft quantum mechanics

  1. Quantum mechanical Carnot engine

    E-Print Network [OSTI]

    Bender, C M; Meister, B K

    2000-01-01T23:59:59.000Z

    A cyclic thermodynamic heat engine runs most efficiently if it is reversible. Carnot constructed such a reversible heat engine by combining adiabatic and isothermal processes for a system containing an ideal gas. Here, we present an example of a cyclic engine based on a single quantum-mechanical particle confined to a potential well. The efficiency of this engine is shown to equal the Carnot efficiency because quantum dynamics is reversible. The quantum heat engine has a cycle consisting of adiabatic and isothermal quantum processes that are close analogues of the corresponding classical processes.

  2. Quantum mechanical Carnot engine

    E-Print Network [OSTI]

    C. M. Bender; D. C. Brody; B. K. Meister

    2000-07-03T23:59:59.000Z

    A cyclic thermodynamic heat engine runs most efficiently if it is reversible. Carnot constructed such a reversible heat engine by combining adiabatic and isothermal processes for a system containing an ideal gas. Here, we present an example of a cyclic engine based on a single quantum-mechanical particle confined to a potential well. The efficiency of this engine is shown to equal the Carnot efficiency because quantum dynamics is reversible. The quantum heat engine has a cycle consisting of adiabatic and isothermal quantum processes that are close analogues of the corresponding classical processes.

  3. Quantum Leap Quantum Mechanics' Killer App

    E-Print Network [OSTI]

    Bigelow, Stephen

    Quantum Leap Quantum Mechanics' Killer App Q&A with Craig Hawker Director of the Materials Research. Q&A with Craig Hawker LEAP The Materials Research Laboratory is the only Wes

  4. Nonlinear friction in quantum mechanics

    E-Print Network [OSTI]

    Roumen Tsekov

    2013-03-10T23:59:59.000Z

    The effect of nonlinear friction forces in quantum mechanics is studied via dissipative Madelung hydrodynamics. A new thermo-quantum diffusion equation is derived, which is solved for the particular case of quantum Brownian motion with a cubic friction. It is extended also by a chemical reaction term to describe quantum reaction-diffusion systems with nonlinear friction as well.

  5. Time Gravity and Quantum Mechanics

    E-Print Network [OSTI]

    W. G. Unruh

    1993-12-17T23:59:59.000Z

    Time plays different roles in quantum mechanics and gravity. These roles are examined and the problems that the conflict in the roles presents for quantum gravity are briefly summarised.

  6. From Quantum Mechanics to Thermodynamics?

    E-Print Network [OSTI]

    Steinhoff, Heinz-Jürgen

    From Quantum Mechanics to Thermodynamics? Dresden, 22.11.2004 Jochen Gemmer Universit¨at Osnabr to thermodynamical behavior · Quantum approach to thermodynamical behavior · The route to equilibrium · Summary of thermodynamical behavior entirely on the basis of Hamilton models and Schr¨odinger-type quantum dynamics. · define

  7. Quantum Mechanical Clock and Classical Relativistic Clock

    E-Print Network [OSTI]

    Hitoshi Kitada

    2004-07-08T23:59:59.000Z

    A cyclic nature of quantum mechanical clock is discussed as ``quantization of time." Quantum mechanical clock is seen to be equivalent to the relativistic classical clock.

  8. Phase space quantum mechanics - Direct

    SciTech Connect (OSTI)

    Nasiri, S.; Sobouti, Y.; Taati, F. [Institute for Advanced Studies in Basic Sciences, Zanjan, 45195-1159 (Iran, Islamic Republic of) and Department of Physics, Zanjan University, Zanjan (Iran); Institute for Advanced Studies in Basic Sciences, Zanjan, 45195-1159 (Iran, Islamic Republic of); Institute for Advanced Studies in Basic Sciences, Zanjan, 45195-1159 (Iran, Islamic Republic of) and Department of Physics, University of Kurdistan, D-78457 Sanadaj (Iran)

    2006-09-15T23:59:59.000Z

    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.

  9. Combined Quantum Mechanical and Molecular Mechanics Studies of...

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

    Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Combined Quantum Mechanical and Molecular Mechanics Studies of the...

  10. Quantum Mechanics of Neutrino Oscillations

    E-Print Network [OSTI]

    C. Giunti; C. W. Kim

    2000-11-06T23:59:59.000Z

    We present a simple but general treatment of neutrino oscillations in the framework of quantum mechanics using plane waves and intuitive wave packet principles when necessary. We attempt to clarify some confusing statements that have recently appeared in the literature.

  11. Kowalevski top in quantum mechanics

    SciTech Connect (OSTI)

    Matsuyama, A., E-mail: spamatu@ipc.shizuoka.ac.jp

    2013-09-15T23:59:59.000Z

    The quantum mechanical Kowalevski top is studied by the direct diagonalization of the Hamiltonian. The spectra show different behaviors depending on the region divided by the bifurcation sets of the classical invariant tori. Some of these spectra are nearly degenerate due to the multiplicity of the invariant tori. The Kowalevski top has several symmetries and symmetry quantum numbers can be assigned to the eigenstates. We have also carried out the semiclassical quantization of the Kowalevski top by the EBK formulation. It is found that the semiclassical spectra are close to the exact values, thus the eigenstates can be also labeled by the integer quantum numbers. The symmetries of the system are shown to have close relations with the semiclassical quantum numbers and the near-degeneracy of the spectra. -- Highlights: •Quantum spectra of the Kowalevski top are calculated. •Semiclassical quantization is carried out by the EBK formulation. •Quantum states are labeled by the semiclassical integer quantum numbers. •Multiplicity of the classical torus makes the spectra nearly degenerate. •Symmetries, quantum numbers and near-degenerate spectra are closely related.

  12. The quantum field theory interpretation of quantum mechanics

    E-Print Network [OSTI]

    Alberto C. de la Torre

    2015-03-02T23:59:59.000Z

    It is shown that adopting the \\emph{Quantum Field} ---extended entity in space-time build by dynamic appearance propagation and annihilation of virtual particles--- as the primary ontology the astonishing features of quantum mechanics can be rendered intuitive. This interpretation of quantum mechanics follows from the formalism of the most successful theory in physics: quantum field theory.

  13. "Einstein's Dream" - Quantum Mechanics as Theory of Classical Random Fields

    E-Print Network [OSTI]

    Andrei Khrennikov

    2012-04-22T23:59:59.000Z

    This is an introductory chapter of the book in progress on quantum foundations and incompleteness of quantum mechanics. Quantum mechanics is represented as statistical mechanics of classical fields.

  14. Probable Inference and Quantum Mechanics

    SciTech Connect (OSTI)

    Grandy, W. T. Jr. [Department of Physics and Astronomy, University of Wyoming, Laramie, WY 82070 (United States)

    2009-12-08T23:59:59.000Z

    In its current very successful interpretation the quantum theory is fundamentally statistical in nature. Although commonly viewed as a probability amplitude whose (complex) square is a probability, the wavefunction or state vector continues to defy consensus as to its exact meaning, primarily because it is not a physical observable. Rather than approach this problem directly, it is suggested that it is first necessary to clarify the precise role of probability theory in quantum mechanics, either as applied to, or as an intrinsic part of the quantum theory. When all is said and done the unsurprising conclusion is that quantum mechanics does not constitute a logic and probability unto itself, but adheres to the long-established rules of classical probability theory while providing a means within itself for calculating the relevant probabilities. In addition, the wavefunction is seen to be a description of the quantum state assigned by an observer based on definite information, such that the same state must be assigned by any other observer based on the same information, in much the same way that probabilities are assigned.

  15. Quantum mechanical time contradicts the uncertainty principle

    E-Print Network [OSTI]

    Hitoshi Kitada

    1999-11-17T23:59:59.000Z

    The a priori time in conventional quantum mechanics is shown to contradict the uncertainty principle. A possible solution is given.

  16. Quantum Mechanics and Representation Theory Columbia University

    E-Print Network [OSTI]

    Woit, Peter

    Quantum Mechanics and Representation Theory Peter Woit Columbia University Texas Tech, November 21 2013 Peter Woit (Columbia University) Quantum Mechanics and Representation Theory November 2013 1 / 30, 1967 Peter Woit (Columbia University) Quantum Mechanics and Representation Theory November 2013 2 / 30

  17. Visualizing quantum mechanics in phase space

    E-Print Network [OSTI]

    Heiko Bauke; Noya Ruth Itzhak

    2011-01-11T23:59:59.000Z

    We examine the visualization of quantum mechanics in phase space by means of the Wigner function and the Wigner function flow as a complementary approach to illustrating quantum mechanics in configuration space by wave functions. The Wigner function formalism resembles the mathematical language of classical mechanics of non-interacting particles. Thus, it allows a more direct comparison between classical and quantum dynamical features.

  18. Statistical Mechanics and Quantum Cosmology

    E-Print Network [OSTI]

    B. L. Hu

    1995-11-29T23:59:59.000Z

    Statistical mechanical concepts and processes such as decoherence, correlation, and dissipation can prove to be of basic importance to understanding some fundamental issues of quantum cosmology and theoretical physics such as the choice of initial states, quantum to classical transition and the emergence of time. Here we summarize our effort in 1) constructing a unified theoretical framework using techniques in interacting quantum field theory such as influence functional and coarse-grained effective action to discuss the interplay of noise, fluctuation, dissipation and decoherence; and 2) illustrating how these concepts when applied to quantum cosmology can alter the conventional views on some basic issues. Two questions we address are 1) the validity of minisuperspace truncation, which is usually assumed without proof in most discussions, and 2) the relevance of specific initial conditions, which is the prevailing view of the past decade. We also mention how some current ideas in chaotic dynamics, dissipative collective dynamics and complexity can alter our view of the quantum nature of the universe.

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

    SciTech Connect (OSTI)

    Buimaga-Iarinca, Luiza; Floare, Calin G.; Calborean, Adrian; Turcu, Ioan [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania)] [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania)

    2013-11-13T23:59:59.000Z

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

  20. Quantum mechanical effects from deformation theory

    SciTech Connect (OSTI)

    Much, A. [Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig, Germany and Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany)] [Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig, Germany and Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany)

    2014-02-15T23:59:59.000Z

    We consider deformations of quantum mechanical operators by using the novel construction tool of warped convolutions. The deformation enables us to obtain several quantum mechanical effects where electromagnetic and gravitomagnetic fields play a role. Furthermore, a quantum plane can be defined by using the deformation techniques. This in turn gives an experimentally verifiable effect.

  1. Quantum ballistic evolution in quantum mechanics: Application to quantum computers

    SciTech Connect (OSTI)

    Benioff, P. [Physics Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)] [Physics Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    1996-08-01T23:59:59.000Z

    Quantum computers are important examples of processes whose evolution can be described in terms of iterations of single-step operators or their adjoints. Based on this, Hamiltonian evolution of processes with associated step operators {ital T} is investigated here. The main limitation of this paper is to processes which evolve quantum ballistically, i.e., motion restricted to a collection of nonintersecting or distinct paths on an arbitrary basis. The main goal of this paper is proof of a theorem which gives necessary and sufficient conditions that {ital T} must satisfy so that there exists a Hamiltonian description of quantum ballistic evolution for the process, namely, that {ital T} is a partial isometry and is orthogonality preserving and stable on some basis. Simple examples of quantum ballistic evolution for quantum Turing machines with one and with more than one type of elementary step are discussed. It is seen that for nondeterministic machines the basis set can be quite complex with much entanglement present. It is also proven that, given a step operator {ital T} for an arbitrary {ital deterministic} quantum Turing machine, it is decidable if {ital T} is stable and orthogonality preserving, and if quantum ballistic evolution is possible. The proof fails if {ital T} is a step operator for a {ital nondeterministic} machine. It is an open question if such a decision procedure exists for nondeterministic machines. This problem does not occur in classical mechanics. Also the definition of quantum Turing machines used here is compared with that used by other authors. {copyright} {ital 1996 The American Physical Society.}

  2. Treating Time Travel Quantum Mechanically

    E-Print Network [OSTI]

    John-Mark A. Allen

    2014-10-10T23:59:59.000Z

    The fact that closed timelike curves (CTCs) are permitted by general relativity raises the question as to how quantum systems behave when time travel to the past occurs. Research into answering this question by utilising the quantum circuit formalism has given rise to two theories: Deutschian-CTCs (D-CTCs) and "postselected" CTCs (P-CTCs). In this paper the quantum circuit approach is thoroughly reviewed, and the strengths and shortcomings of D-CTCs and P-CTCs are presented in view of their non-linearity and time travel paradoxes. In particular, the "equivalent circuit model"---which aims to make equivalent predictions to D-CTCs, while avoiding some of the difficulties of the original theory---is shown to contain errors. The discussion of D-CTCs and P-CTCs is used to motivate an analysis of the features one might require of a theory of quantum time travel, following which two overlapping classes of new theories are identified. One such theory, the theory of "transition probability" CTCs (T-CTCs), is fully developed. The theory of T-CTCs is shown not to have certain undesirable features---such as time travel paradoxes, the ability to distinguish non-orthogonal states with certainty, and the ability to clone or delete arbitrary pure states---that are present with D-CTCs and P-CTCs. The problems with non-linear extensions to quantum mechanics are discussed in relation to the interpretation of these theories, and the physical motivations of all three theories are discussed and compared.

  3. Quantum Statistical Mechanics. III. Equilibrium Probability

    E-Print Network [OSTI]

    Phil Attard

    2014-04-10T23:59:59.000Z

    Given are a first principles derivation and formulation of the probabilistic concepts that underly equilibrium quantum statistical mechanics. The transition to non-equilibrium probability is traversed briefly.

  4. A Process Model of Quantum Mechanics

    E-Print Network [OSTI]

    William Sulis

    2014-04-21T23:59:59.000Z

    A process model of quantum mechanics utilizes a combinatorial game to generate a discrete and finite causal space upon which can be defined a self-consistent quantum mechanics. An emergent space-time M and continuous wave function arise through a non-uniform interpolation process. Standard non-relativistic quantum mechanics emerges under the limit of infinite information (the causal space grows to infinity) and infinitesimal scale (the separation between points goes to zero). The model has the potential to address several paradoxes in quantum mechanics while remaining computationally powerful.

  5. The equivalence principle in classical mechanics and quantum mechanics

    E-Print Network [OSTI]

    Philip D. Mannheim

    2000-04-03T23:59:59.000Z

    We discuss our understanding of the equivalence principle in both classical mechanics and quantum mechanics. We show that not only does the equivalence principle hold for the trajectories of quantum particles in a background gravitational field, but also that it is only because of this that the equivalence principle is even to be expected to hold for classical particles at all.

  6. Thermodynamic integration from classical to quantum mechanics

    SciTech Connect (OSTI)

    Habershon, Scott [Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Manolopoulos, David E. [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)

    2011-12-14T23:59:59.000Z

    We present a new method for calculating quantum mechanical corrections to classical free energies, based on thermodynamic integration from classical to quantum mechanics. In contrast to previous methods, our method is numerically stable even in the presence of strong quantum delocalization. We first illustrate the method and its relationship to a well-established method with an analysis of a one-dimensional harmonic oscillator. We then show that our method can be used to calculate the quantum mechanical contributions to the free energies of ice and water for a flexible water model, a problem for which the established method is unstable.

  7. Superconformal quantum mechanics and the exterior algebra

    E-Print Network [OSTI]

    Andrew Singleton

    2014-09-11T23:59:59.000Z

    We extend the differential form representation of N = (n,n) supersymmetric quantum mechanics to the superconformal case. We identify the superalgebras occurring for n = 1,2,4, give necessary and sufficient conditions for their existence, and give explicit geometric constructions of their generators and commutation relations. Quantum mechanics on the moduli space of instantons is considered as an example.

  8. NONEQUILIBRIUM QUANTUM STATISTICAL MECHANICS AND THERMODYNAMICS #

    E-Print Network [OSTI]

    NONEQUILIBRIUM QUANTUM STATISTICAL MECHANICS AND THERMODYNAMICS # Walid K. Abou Salem + Institut f recent progress in deriving the fundamental laws of thermodynamics (0 th , 1 st and 2 nd ­law) from nonequilibrium quantum statistical mechanics. Basic thermodynamic notions are clarified and di#erent reversible

  9. Fully quantum mechanical description of proteins in solution. Combining linear scaling quantum mechanical methodologies with the Poisson-Boltzmann equation

    SciTech Connect (OSTI)

    Gogonea, V.; Merz, K.M. Jr. [Pennsylvania State Univ., University Park, PA (United States). Dept. of Chemistry] [Pennsylvania State Univ., University Park, PA (United States). Dept. of Chemistry

    1999-07-01T23:59:59.000Z

    In this paper the authors report a method for solving the Schroedinger equation for large molecules in solution which involved merging a linear scaling divide and conquer (D and C) semiempirical algorithm with the Poisson-Boltzmann (PB) equation. They then assess the performance of their self-consistent reaction field (SCRF) approach by comparing the D and C-PB calculations for a set of 29 neutral and 36 charged molecules with those obtained by ab initio GVB and DFT (B3LYP) methods, Cramer and Truhlar`s semiempirical generalized-Born SM5 model, and with the experimental solvation free energies. Furthermore, the authors show that their SCRF method can be used to perform fully quantum mechanical calculations of proteins in solution in a reasonable amount of time on a modern workstation. They believe that all electrostatic interactions in biological systems require a quantum mechanical description in order to obtain an accurate representation. Thus, their new SCRF method should have an impact on the computational study of physical and chemical phenomena occurring in proteins and nuclei acids, which are, in general, strongly influenced by electrostatic interactions. Moreover, this may lead to novel insights into classic problems like protein folding or drug design.

  10. Polymer Quantum Mechanics and its Continuum Limit

    E-Print Network [OSTI]

    Alejandro Corichi; Tatjana Vukasinac; Jose A. Zapata

    2007-08-22T23:59:59.000Z

    A rather non-standard quantum representation of the canonical commutation relations of quantum mechanics systems, known as the polymer representation has gained some attention in recent years, due to its possible relation with Planck scale physics. In particular, this approach has been followed in a symmetric sector of loop quantum gravity known as loop quantum cosmology. Here we explore different aspects of the relation between the ordinary Schroedinger theory and the polymer description. The paper has two parts. In the first one, we derive the polymer quantum mechanics starting from the ordinary Schroedinger theory and show that the polymer description arises as an appropriate limit. In the second part we consider the continuum limit of this theory, namely, the reverse process in which one starts from the discrete theory and tries to recover back the ordinary Schroedinger quantum mechanics. We consider several examples of interest, including the harmonic oscillator, the free particle and a simple cosmological model.

  11. Strange Bedfellows: Quantum Mechanics and Data Mining

    E-Print Network [OSTI]

    Marvin Weinstein

    2009-11-03T23:59:59.000Z

    Last year, in 2008, I gave a talk titled {\\it Quantum Calisthenics}. This year I am going to tell you about how the work I described then has spun off into a most unlikely direction. What I am going to talk about is how one maps the problem of finding clusters in a given data set into a problem in quantum mechanics. I will then use the tricks I described to let quantum evolution lets the clusters come together on their own.

  12. Testing foundations of quantum mechanics with photons

    E-Print Network [OSTI]

    Peter Shadbolt; Jonathan C. F. Matthews; Anthony Laing; Jeremy L. O'Brien

    2015-01-15T23:59:59.000Z

    The foundational ideas of quantum mechanics continue to give rise to counterintuitive theories and physical effects that are in conflict with a classical description of Nature. Experiments with light at the single photon level have historically been at the forefront of tests of fundamental quantum theory and new developments in photonics engineering continue to enable new experiments. Here we review recent photonic experiments to test two foundational themes in quantum mechanics: wave-particle duality, central to recent complementarity and delayed-choice experiments; and Bell nonlocality where recent theoretical and technological advances have allowed all controversial loopholes to be separately addressed in different photonics experiments.

  13. The Möbius Symmetry of Quantum Mechanics

    E-Print Network [OSTI]

    Alon E. Faraggi; Marco Matone

    2015-02-16T23:59:59.000Z

    The equivalence postulate approach to quantum mechanics aims to formulate quantum mechanics from a fundamental geometrical principle. Underlying the formulation there exists a basic cocycle condition which is invariant under $D$--dimensional M\\"obius transformations with respect to the Euclidean or Minkowski metrics. The invariance under global M\\"obius transformations implies that spatial space is compact. Furthermore, it implies energy quantisation and undefinability of quantum trajectories without assuming any prior interpretation of the wave function. The approach may be viewed as conventional quantum mechanics with the caveat that spatial space is compact, as dictated by the M\\"obius symmetry, with the classical limit corresponding to the decompactification limit. Correspondingly, there exists a finite length scale in the formalism and consequently an intrinsic regularisation scheme. Evidence for the compactness of space may exist in the cosmic microwave background radiation.

  14. Mossbauer neutrinos in quantum mechanics and quantum field theory

    E-Print Network [OSTI]

    Kopp, Joachim

    2009-01-01T23:59:59.000Z

    We demonstrate the correspondence between quantum mechanical and quantum field theoretical descriptions of Mossbauer neutrino oscillations. First, we compute the combined rate $\\Gamma$ of Mossbauer neutrino emission, propagation, and detection in quantum field theory, treating the neutrino as an internal line of a tree level Feynman diagram. We include explicitly the effect of homogeneous line broadening due to fluctuating electromagnetic fields in the source and detector crystals and show that the resulting formula for $\\Gamma$ is identical to the one obtained previously (Akhmedov et al., arXiv:0802.2513) for the case of inhomogeneous line broadening. We then proceed to a quantum mechanical treatment of Mossbauer neutrinos and show that the oscillation, coherence and resonance terms from the field theoretical result can be reproduced if the neutrino is described as a superposition of Lorentz-shaped wave packet with appropriately chosen energies and widths. On the other hand, the emission rate and the detecti...

  15. Noncommutative Quantum Mechanics from Noncommutative Quantum Field Theory

    E-Print Network [OSTI]

    Pei-Ming Ho; Hsien-Chung Kao

    2001-10-26T23:59:59.000Z

    We derive noncommutative multi-particle quantum mechanics from noncommutative quantum field theory in the nonrelativistic limit. Paricles of opposite charges are found to have opposite noncommutativity. As a result, there is no noncommutative correction to the hydrogen atom spectrum at the tree level. We also comment on the obstacles to take noncommutative phenomenology seriously, and propose a way to construct noncommutative SU(5) grand unified theory.

  16. Quantum Mechanical Pressure Frank Rioux

    E-Print Network [OSTI]

    Rioux, Frank

    by the kinetic theory of gases for an individual gas molecule. #12; Planck's constant. Using de Broglie's equation in the classical expression for kinetic energy converts provides, as we see now, a quantum interpretation for gas pressure. #12;To show this we will consider

  17. Standard Quantum Limit for Probing Mechanical Energy Quantization

    E-Print Network [OSTI]

    Corbitt, Thomas R.

    We derive a standard quantum limit for probing mechanical energy quantization in a class of systems with mechanical modes parametrically coupled to external degrees of freedom. To resolve a single mechanical quantum, it ...

  18. Nonlinear Quantum Mechanics at the Planck Scale

    E-Print Network [OSTI]

    George Svetlichny

    2004-10-27T23:59:59.000Z

    I argue that the linearity of quantum mechanics is an emergent feature at the Planck scale, along with the manifold structure of space-time. In this regime the usual causality violation objections to nonlinearity do not apply, and nonlinear effects can be of comparable magnitude to the linear ones and still be highly suppressed at low energies. This can offer alternative approaches to quantum gravity and to the evolution of the early universe.

  19. Mossbauer neutrinos in quantum mechanics and quantum field theory

    E-Print Network [OSTI]

    Joachim Kopp

    2009-06-12T23:59:59.000Z

    We demonstrate the correspondence between quantum mechanical and quantum field theoretical descriptions of Mossbauer neutrino oscillations. First, we compute the combined rate $\\Gamma$ of Mossbauer neutrino emission, propagation, and detection in quantum field theory, treating the neutrino as an internal line of a tree level Feynman diagram. We include explicitly the effect of homogeneous line broadening due to fluctuating electromagnetic fields in the source and detector crystals and show that the resulting formula for $\\Gamma$ is identical to the one obtained previously (Akhmedov et al., arXiv:0802.2513) for the case of inhomogeneous line broadening. We then proceed to a quantum mechanical treatment of Mossbauer neutrinos and show that the oscillation, coherence, and resonance terms from the field theoretical result can be reproduced if the neutrino is described as a superposition of Lorentz-shaped wave packet with appropriately chosen energies and widths. On the other hand, the emission rate and the detection cross section, including localization and Lamb-Mossbauer terms, cannot be predicted in quantum mechanics and have to be put in by hand.

  20. Spin Glass: A Bridge between quantum computation and statistical mechanics

    E-Print Network [OSTI]

    Masayuki Ohzeki

    2012-04-24T23:59:59.000Z

    We show two fascinating topics lying between quantum information processing and statistical mechanics. First, we introduce an elaborated technique, the surface code, to prepare the particular quantum state with robustness against decoherence. Second, we show another interesting technique to employ quantum nature, quantum annealing. Through both of the topics, we would shed light on the birth of the interdisciplinary field between quantum mechanics and statistical mechanics.

  1. A Signal Processing Model of Quantum Mechanics

    E-Print Network [OSTI]

    Chris Thron; Johnny Watts

    2012-05-08T23:59:59.000Z

    This paper develops a deterministic model of quantum mechanics as an accumulation-and-threshold process. The model arises from an analogy with signal processing in wireless communications. Complex wavefunctions are interpreted as expressing the amplitude and phase information of a modulated carrier wave. Particle transmission events are modeled as the outcome of a process of signal accumulation that occurs in an extra (non-spacetime) dimension. Besides giving a natural interpretation of the wavefunction and the Born rule, the model accommodates the collapse of the wave packet and other quantum paradoxes such as EPR and the Ahanorov-Bohm effect. The model also gives a new perspective on the 'relational' nature of quantum mechanics: that is, whether the wave function of a physical system is "real" or simply reflects the observer's partial knowledge of the system. We simulate the model for a 2-slit experiment, and indicate possible deviations of the model's predictions from conventional quantum mechanics. We also indicate how the theory may be extended to a field theory.

  2. Quantum Mechanical Coherence, Resonance, and Mind

    E-Print Network [OSTI]

    Henry P. Stapp

    1995-04-04T23:59:59.000Z

    Norbert Wiener and J.B.S. Haldane suggested during the early thirties that the profound changes in our conception of matter entailed by quantum theory opens the way for our thoughts, and other experiential or mind-like qualities, to play a role in nature that is causally interactive and effective, rather than purely epiphenomenal, as required by classical mechanics. The mathematical basis of this suggestion is described here, and it is then shown how, by giving mind this efficacious role in natural process, the classical character of our perceptions of the quantum universe can be seen to be a consequence of evolutionary pressures for the survival of the species.

  3. Deformation Quantization: From Quantum Mechanics to Quantum Field Theory

    E-Print Network [OSTI]

    P. Tillman

    2006-10-31T23:59:59.000Z

    The aim of this paper is to give a basic overview of Deformation Quantization (DQ) to physicists. A summary is given here of some of the key developments over the past thirty years in the context of physics, from quantum mechanics to quantum field theory. Also, we discuss some of the conceptual advantages of DQ and how DQ may be related to algebraic quantum field theory. Additionally, our previous results are summarized which includes the construction of the Fedosov star-product on dS/AdS. One of the goals of these results was to verify that DQ gave the same results as previous analyses of these spaces. Another was to verify that the formal series used in the conventional treatment converged by obtaining exact and nonperturbative results for these spaces.

  4. A New Approach to The Quantum Mechanics

    E-Print Network [OSTI]

    Yulei Feng

    2013-02-15T23:59:59.000Z

    In this paper, we try to give a new approach to the quantum mechanics(QM) on the framework of quantum field theory(QFT). Firstly, we make a detail study on the (non-relativistic) Schr\\"odinger field theory, obtaining the Schr\\"odinger equation as a field equation, after field quantization, the Heisenberg equations for the momentum and position operators of the particles excited from the (Schr\\"odinger) field and the Feynman path integral formula of QM are also obtained. We then give the probability concepts of quantum mechanics in terms of a statistical ensemble, realizing the ensemble(or statistical) interpretation. With these, we make a series of conceptual modifications to the standard quantum mechanics, especially propose a new assumption about the quantum measurement theory which can solve the EPR paradox from the view of the QFT. Besides, a field theoretical description to the double-slit interference experiment is developed, obtaining the required particle number distribution. In the end, we extend all the above concepts to the relativistic case so that the ensemble interpretation is still proper. Two extra topics are added, in the first one, an operable experiment is proposed to distinguish the Copenhagen interpretation from the ensemble one via very different experimental results. While the second topic concerns with the extensions of the concept of coherent state to both the Bosonic and Fermionic field cases, to obtain the corresponding classical fields. And in the concluding section, we make some general comparisons between the standard QM and the one derived from the QFT, from which we claim that the QFT is the fundamental theory.

  5. Does Quantum Mechanics Save Free Will?

    E-Print Network [OSTI]

    Laszlo E. Szabo

    1995-06-28T23:59:59.000Z

    According to the widely accepted opinion, classical (statistical) physics does not support objective indeterminism, since the statistical laws of classical physics allow a deterministic hidden background, while --- as Arthur Fine writes polemizing with Gr\\"unbaum --- "{\\sl the antilibertarian position finds little room to breathe in a statistical world if we take laws of the quantum theory as exemplars of the statistical laws in such a world. So, it appears that, contrary to what Gr\\"unbaum claims, the libertarians' 'could have done otherwise' does indeed find support from indeterminism if we take the indeterministic laws to be of the sort found in the quantum theory.}" In this paper I will show that, quite the contrary, quantum mechanics does not save free will. For instance, the EPR experiments are compatible with a deterministic world. They admit a deterministic local hidden parameter description if the deterministic model is 'allowed' to describe not only the measurement outcomes, but also the outcomes of the 'decisions' whether this or that measurement will be performed. So, the derivation of the freedom of the will from quantum mechanics is a tautology: from the assumption that the world is indeterministic it is derived that the world cannot be deterministic.

  6. Quantum Mechanics, Gravity, and the Multiverse

    E-Print Network [OSTI]

    Yasunori Nomura

    2012-07-30T23:59:59.000Z

    The discovery of accelerating expansion of the universe has led us to take the dramatic view that our universe may be one of the many universes in which low energy physical laws take different forms: the multiverse. I explain why/how this view is supported both observationally and theoretically, especially by string theory and eternal inflation. I then describe how quantum mechanics plays a crucial role in understanding the multiverse, even at the largest distance scales. The resulting picture leads to a revolutionary change of our view of spacetime and gravity, and completely unifies the paradigm of the eternally inflating multiverse with the many worlds interpretation of quantum mechanics. The picture also provides a solution to a long-standing problem in eternal inflation, called the measure problem, which I briefly describe.

  7. Unstable trajectories and the quantum mechanical uncertainty

    SciTech Connect (OSTI)

    Moser, Hans R. [Physics Institute, University of Zuerich, Winterthurerstrasse 190, CH-8057 Zuerich (Switzerland)], E-mail: moser@physik.uzh.ch

    2008-08-15T23:59:59.000Z

    There is still an ongoing discussion about various seemingly contradictory aspects of classical particle motion and its quantum mechanical counterpart. One of the best accepted viewpoints that intend to bridge the gap is the so-called Copenhagen Interpretation. A major issue there is to regard wave functions as probability amplitudes (usually for the position of a particle). However, the literature also reports on approaches that claim a trajectory for any quantum mechanical particle, Bohmian mechanics probably being the most prominent one among these ideas. We introduce a way to calculate trajectories as well, but our crucial ingredient is their well controlled local (thus also momentaneous) degree of instability. By construction, at every moment their unpredictability, i.e., their local separation rates of neighboring trajectories, is governed by the local value of the given modulus square of a wave function. We present extensive numerical simulations of the H and He atom, and for some velocity-related quantities, namely angular momentum and total energy, we inspect their agreement with the values appearing in wave mechanics. Further, we interpret the archetypal double slit interference experiment in the spirit of our findings. We also discuss many-particle problems far beyond He, which guides us to a variety of possible applications.

  8. Quantum mechanics with coordinate dependent noncommutativity

    SciTech Connect (OSTI)

    Kupriyanov, V. G. [CMCC, Universidade Federal do ABC, Santo André, SP (Brazil)] [CMCC, Universidade Federal do ABC, Santo André, SP (Brazil)

    2013-11-15T23:59:59.000Z

    Noncommutative quantum mechanics can be considered as a first step in the construction of quantum field theory on noncommutative spaces of generic form, when the commutator between coordinates is a function of these coordinates. In this paper we discuss the mathematical framework of such a theory. The noncommutativity is treated as an external antisymmetric field satisfying the Jacobi identity. First, we propose a symplectic realization of a given Poisson manifold and construct the Darboux coordinates on the obtained symplectic manifold. Then we define the star product on a Poisson manifold and obtain the expression for the trace functional. The above ingredients are used to formulate a nonrelativistic quantum mechanics on noncommutative spaces of general form. All considered constructions are obtained as a formal series in the parameter of noncommutativity. In particular, the complete algebra of commutation relations between coordinates and conjugated momenta is a deformation of the standard Heisenberg algebra. As examples we consider a free particle and an isotropic harmonic oscillator on the rotational invariant noncommutative space.

  9. Quantum mechanism helps agents combat "bad" social choice rules

    E-Print Network [OSTI]

    Haoyang Wu

    2011-04-22T23:59:59.000Z

    Quantum strategies have been successfully applied to game theory for years. However, as a reverse problem of game theory, the theory of mechanism design is ignored by physicists. In this paper, the theory of mechanism design is generalized to a quantum domain. The main result is that by virtue of a quantum mechanism, agents who satisfy a certain condition can combat "bad" social choice rules instead of being restricted by the traditional mechanism design theory.

  10. Quantum Mechanics of a Rotating Billiard

    E-Print Network [OSTI]

    Nandan Jha; Sudhir R. Jain

    2014-06-12T23:59:59.000Z

    Integrability of a square billiard is spontaneously broken as it rotates about one of its corners. The system becomes quasi-integrable where the invariant tori are broken with respect to a certain parameter, $\\lambda = 2E/\\omega^{2}$ where E is the energy of the particle inside the billiard and $\\omega$ is the angular frequency of rotation of billiard. We study the system classically and quantum mechanically in view of obtaining a correspondence in the two descriptions. Classical phase space in Poincar\\'{e} surface of section shows transition from regular to chaotic motion as the parameter $\\lambda$ is decreased. In the Quantum counterpart, the spectral statistics shows a transition from Poisson to Wigner distribution as the system turns chaotic with decrease in $\\lambda$. The wavefunction statistics however show breakdown of time-reversal symmetry as $\\lambda$ decreases.

  11. 5.74 Introductory Quantum Mechanics II, Spring 2007

    E-Print Network [OSTI]

    Tokmakoff, Andrei

    Time-dependent quantum mechanics and spectroscopy. Topics covered include perturbation theory, two-level systems, light-matter interactions, relaxation in quantum systems, correlation functions and linear response theory, ...

  12. 5.74 Introductory Quantum Mechanics II, Spring 2003

    E-Print Network [OSTI]

    Tokmakoff, Andrei

    Time-dependent quantum mechanics and spectroscopy. Topics covered include perturbation theory, two-level systems, light-matter interactions, relaxation in quantum systems, correlation functions and linear response theory, ...

  13. The Multiverse Interpretation of Quantum Mechanics

    E-Print Network [OSTI]

    Raphael Bousso; Leonard Susskind

    2011-07-22T23:59:59.000Z

    We argue that the many-worlds of quantum mechanics and the many worlds of the multiverse are the same thing, and that the multiverse is necessary to give exact operational meaning to probabilistic predictions from quantum mechanics. Decoherence - the modern version of wave-function collapse - is subjective in that it depends on the choice of a set of unmonitored degrees of freedom, the "environment". In fact decoherence is absent in the complete description of any region larger than the future light-cone of a measurement event. However, if one restricts to the causal diamond - the largest region that can be causally probed - then the boundary of the diamond acts as a one-way membrane and thus provides a preferred choice of environment. We argue that the global multiverse is a representation of the many-worlds (all possible decoherent causal diamond histories) in a single geometry. We propose that it must be possible in principle to verify quantum-mechanical predictions exactly. This requires not only the existence of exact observables but two additional postulates: a single observer within the universe can access infinitely many identical experiments; and the outcome of each experiment must be completely definite. In causal diamonds with finite surface area, holographic entropy bounds imply that no exact observables exist, and both postulates fail: experiments cannot be repeated infinitely many times; and decoherence is not completely irreversible, so outcomes are not definite. We argue that our postulates can be satisfied in "hats" (supersymmetric multiverse regions with vanishing cosmological constant). We propose a complementarity principle that relates the approximate observables associated with finite causal diamonds to exact observables in the hat.

  14. Clocks And Dynamics In Quantum Mechanics

    E-Print Network [OSTI]

    Michael York

    2014-07-11T23:59:59.000Z

    We argue that (1) our perception of time through change and (2) the gap between reality and our observation of it are at the heart of both quantum mechanics and the dynamical mechanism of physical systems. We suggest that the origin of quantum uncertainty lies with the absence of infinities or infinitesimals in observational data and that our concept of time derives from observing changing data (events). We argue that the fundamentally important content of the Superposition Principle is not the "probability amplitude" of posterior state observation but future state availability conditional only on prior information. Since event detection also implies posterior conditions (e.g. a specific type of detectable event occurred) as well as prior conditions, the probabilities of detected outcomes are also conditional on properties of the posterior properties of the observation. Such posterior conditions cannot affect the prior state availabilities and this implies violation of counter-factual definiteness. A component of a quantum system may be chosen to represent a clock and changes in other components can then be expected to be correlated with clocks with which they are entangled. Instead of traditional time-dependent equations of motion we provide a specific mechanism whereby evolution of data is instead quasi-causally related to the relative \\availability\\ of states and equations of motion are expressed in terms of quantized clock variables. We also suggest that time-reversal symmetry-breaking in weak interactions is an artifice of a conventional choice of co-ordinate time-function. Analysis of a "free" particle suggests that conventional co-ordinate space-time emerges from how we measure the separation of objects and events.

  15. Non-representative quantum mechanical weak values

    E-Print Network [OSTI]

    B. E. Y. Svensson

    2015-03-06T23:59:59.000Z

    The operational definition of a weak value for a quantum mechanical system involves the limit of the weak measurement strength tending to zero. I study how this limit compares to the situation for the undisturbed (no weak measurement) system. Under certain conditions, which I investigate, this limit is discontinuous in the sense that it does not merge smoothly to the Hilbert space description of the undisturbed system. Hence, in these discontinuous cases, the weak value does not represent the undisturbed system. As a result, conclusions drawn from such weak values regarding the properties of the studied system cannot be upheld. Examples are given.

  16. A Global Optimization Approach to Quantum Mechanics

    E-Print Network [OSTI]

    Xiaofei Huang

    2006-05-25T23:59:59.000Z

    This paper presents a global optimization approach to quantum mechanics, which describes the most fundamental dynamics of the universe. It suggests that the wave-like behavior of (sub)atomic particles could be the critical characteristic of a global optimization method deployed by nature so that (sub)atomic systems can find their ground states corresponding to the global minimum of some energy function associated with the system. The classic time-independent Schrodinger equation is shown to be derivable from the global optimization method to support this argument.

  17. Scattering in PT-symmetric quantum mechanics

    SciTech Connect (OSTI)

    Cannata, Francesco [Istituto Nazionale di Fisica Nucleare, Sezione di Bologna and Dipartimento di Fisica dell' Universita, Via Irnerio 46, I 40126 Bologna (Italy)]. E-mail: Francesco.Cannata@bo.infn.it; Dedonder, Jean-Pierre [GMPIB Universite Paris 7 - Denis-Diderot, 2 Place Jussieu, F-75251, Paris Cedex 05 (France)]. E-mail: dedonder@paris7.jussieu.fr; Ventura, Alberto [Ente Nuove Tecnologie, Energia e Ambiente, Bologna and Istituto Nazionale di Fisica Nucleare, Sezione di Bologna (Italy)]. E-mail: Alberto.Ventura@bologna.enea.it

    2007-02-15T23:59:59.000Z

    A general formalism is worked out for the description of one-dimensional scattering in non-hermitian quantum mechanics and constraints on transmission and reflection coefficients are derived in the cases of P, T or PT invariance of the Hamiltonian. Applications to some solvable PT-symmetric potentials are shown in detail. Our main original results concern the association of reflectionless potentials with asymptotic exact PT symmetry and the peculiarities of separable kernels of non-local potentials in connection with Hermiticity, T invariance and PT invariance.

  18. Conceptual Development of Quantum Mechanics: Experiences with the Visual Quantum Mechanics Materials*

    E-Print Network [OSTI]

    Larkin, Teresa L.

    Materials* Yan Wang** and Teresa L. Hein American University In this paper we will present our experiences using a portion of the materials developed by the Visual Quantum Mechanics (VQM) project1 as part of our materials were utilized in a new second-tier introductory course for non-science majors at American

  19. Is Fresnel Optics Quantum Mechanics in Phase Space?

    E-Print Network [OSTI]

    O. Crasser; H. Mack; W. P. Schleich

    2004-02-17T23:59:59.000Z

    We formulate and argue in favor of the following conjecture: There exists an intimate connection between Wigner's quantum mechanical phase space distribution function and classical Fresnel optics.

  20. MiniDFT

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

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)Integrated Codes |IsLove Your1 SECTION A. Revised:7,A Search for muonMiniDFT MiniDFT

  1. Quantum mechanics and the direction of time

    SciTech Connect (OSTI)

    Hasegawa, H.; Petrosky, T. (Univ. of Texas, Austin (United States)); Prigogine, I. (Univ. of Texas, Austin (United States) International Solvay Inst. for Physics and Chemistry, Brussels (Belgium)); Tasaki, S. (International Solvay Inst. for Physics and Chemistry, Brussels (Belgium))

    1991-03-01T23:59:59.000Z

    In recent papers the authors have discussed the dynamical properties of large Poincare systems (LPS), that is, nonintegrable systems with a continuous spectrum (both classical and quantum). An interesting example of LPS is given by the Friedrichs model of field theory. As is well known, perturbation methods analytic in the coupling constant diverge because of resonant denominators. They show that this Poincare catastrophe can be eliminated by a natural time ordering of the dynamical states. They obtain then a dynamical theory which incorporates a privileged direction of time (and therefore the second law of thermodynamics). However, it is only in very simple situations that his time ordering can be performed in an extended Hilbert space. In general, they need to go to the Liouville space (superspace) and introduce a time ordering of dynamical states according to the number of particles involved in correlations. This leads then to a generalization of quantum mechanics in which the usual Heisenberg's eigenvalue problem is replaced by a complex eigenvalue problem in the Liouville space.

  2. A Causal Net Approach to Relativistic Quantum Mechanics

    E-Print Network [OSTI]

    R. D. Bateson

    2012-05-13T23:59:59.000Z

    In this paper we discuss a causal network approach to describing relativistic quantum mechanics. Each vertex on the causal net represents a possible point event or particle observation. By constructing the simplest causal net based on Reichenbach-like conjunctive forks in proper time we can exactly derive the 1+1 dimension Dirac equation for a relativistic fermion and correctly model quantum mechanical statistics. Symmetries of the net provide various quantum mechanical effects such as quantum uncertainty and wavefunction, phase, spin, negative energy states and the effect of a potential. The causal net can be embedded in 3+1 dimensions and is consistent with the conventional Dirac equation. In the low velocity limit the causal net approximates to the Schrodinger equation and Pauli equation for an electromagnetic field. Extending to different momentum states the net is compatible with the Feynman path integral approach to quantum mechanics that allows calculation of well known quantum phenomena such as diffraction.

  3. 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)

    2011-12-13T23:59:59.000Z

    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.

  4. Green's Functions and Their Applications to Quantum Mechanics

    E-Print Network [OSTI]

    Morrow, James A.

    Green's Functions and Their Applications to Quantum Mechanics Jeff Schueler June 2, 2011 Contents 1 Green's Functions in Quantum Mechanics and Many-body Theory 8 3.1 Time Independent Green's Fuctions . . . . . . . . . . . . . . 8 3.2 Solving the Schr¨odinger Equation Using Green's Functions . . 12 4 Conclusion 13 1 #12

  5. Environment-Induced Decoherence in Noncommutative Quantum Mechanics

    E-Print Network [OSTI]

    Joao Nuno Prata; Nuno Costa Dias

    2006-12-02T23:59:59.000Z

    We address the question of the appearence of ordinary quantum mechanics in the context of noncommutative quantum mechanics. We obtain the noncommutative extension of the Hu-Paz-Zhang master equation for a Brownian particle linearly coupled to a bath of harmonic oscillators. We consider the particular case of an Ohmic regime.

  6. Highlighting the mechanism of the quantum speedup by time-symmetric and relational quantum mechanics

    E-Print Network [OSTI]

    Giuseppe Castagnoli

    2014-12-11T23:59:59.000Z

    Bob hides a ball in one of four drawers. Alice is to locate it. Classically she has to open up to three drawers, quantally just one. The fundamental reason for this quantum speedup is not known. We explain it by extending the usual representation of the quantum algorithm, limited to the process of solving the problem, to the process of setting the problem. The number of the drawer with the ball becomes a unitary transformation of the random outcome of the preparation measurement. This brings in relational quantum mechanics: the extension is with respect to Bob and cannot be with respect to Alice. It would tell her the drawer number before she opens any drawer. To Alice, the projection of the quantum state due to the preparation measurement should be retarded at the end of her search; in the input state of the search, the drawer number is determined to Bob and undetermined to Alice. A second consequence is the emergence of an ambiguity. Either the preparation measurement or the final one required to read the solution selects the solution. For reasons of symmetry, we assume that the selection shares evenly between the two measurements. All is as if Alice, by reading the solution, selected half of the information that specifies the drawer number. This selection leaves the input state to Bob unaltered and projects that to Alice on a state of lower entropy where she knows that half in advance. The quantum algorithm is a sum over histories in each of which Alice knows in advance that the ball is in a pair of drawers and locates it by opening one of the two. More in general, given an oracle problem, this explanation of the speedup predicts the number of queries required to solve it in an optimal quantum way.

  7. A quantum mechanical version of Price's theorem for Gaussian states

    E-Print Network [OSTI]

    Igor G. Vladimirov

    2014-09-15T23:59:59.000Z

    This paper is concerned with integro-differential identities which are known in statistical signal processing as Price's theorem for expectations of nonlinear functions of jointly Gaussian random variables. We revisit these relations for classical variables by using the Frechet differentiation with respect to covariance matrices, and then show that Price's theorem carries over to a quantum mechanical setting. The quantum counterpart of the theorem is established for Gaussian quantum states in the framework of the Weyl functional calculus for quantum variables satisfying the Heisenberg canonical commutation relations. The quantum mechanical version of Price's theorem relates the Frechet derivative of the generalized moment of such variables with respect to the real part of their quantum covariance matrix with other moments. As an illustrative example, we consider these relations for quadratic-exponential moments which are relevant to risk-sensitive quantum control.

  8. Information Security and Quantum Mechanics: Security of Quantum Protocols

    E-Print Network [OSTI]

    P. Oscar Boykin

    2002-10-28T23:59:59.000Z

    The problem of security of quantum key protocols is examined. In addition to the distribution of classical keys, the problem of encrypting quantum data and the structure of the operators which perform quantum encryption is studied. It is found that unitary bases are central to both encryption of quantum information, as well as the generation of states used in generalized quantum key distribution (which are called mutually unbiased bases). A one-to-one correspondence between certain unitary bases and mutually unbiased bases is found. Finally, a new protocol for making anonymous classical broadcasts is given along with a security proof. An experimental procedure to implement this protocol is also given. In order to prove these new results, some new bounds for accessible information of quantum sources are obtained.

  9. A Process Algebra Approach to Quantum Mechanics

    E-Print Network [OSTI]

    William H. Sulis

    2014-09-07T23:59:59.000Z

    The process approach to NRQM offers a fourth framework for the quantization of physical systems. Unlike the standard approaches (Schrodinger-Heisenberg, Feynman, Wigner-Gronewald-Moyal), the process approach is not merely equivalent to NRQM and is not merely a re-interpretation. The process approach provides a dynamical completion of NRQM. Standard NRQM arises as a asymptotic quotient by means of a set-valued process covering map, which links the process algebra to the usual space of wave functions and operators on Hilbert space. The process approach offers an emergentist, discrete, finite, quasi-non-local and quasi-non-contextual realist interpretation which appears to resolve many of the paradoxes and is free of divergences. Nevertheless, it retains the computational power of NRQM and possesses an emergent probability structure which agrees with NRQM in the asymptotic quotient. The paper describes the process algebra, the process covering map for single systems and the configuration process covering map for multiple systems. It demonstrates the link to NRQM through a toy model. Applications of the process algebra to various quantum mechanical situations - superpositions, two-slit experiments, entanglement, Schrodinger's cat - are presented along with an approach to the paradoxes and the issue of classicality.

  10. High-efficiency quantum state transfer and quantum memory using a mechanical oscillator

    E-Print Network [OSTI]

    Eyob A. Sete; H. Eleuch

    2015-03-30T23:59:59.000Z

    We analyze an optomechanical system that can be used to efficiently transfer a quantum state between an optical cavity and a distant mechanical oscillator coupled to a second optical cavity. We show that for a moderate mechanical Q-factor it is possible to achieve a transfer efficiency of $99.4\\%$ by using adjustable cavity damping rates and destructive interference. We also show that the quantum mechanical oscillator can be used as a quantum memory device with an efficiency of $96\\%$ employing a pulsed optomechanical coupling. Although the mechanical dissipation slightly decreases the efficiency, its effect can be significantly reduced by designing a high-Q mechanical oscillator.

  11. Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations

    E-Print Network [OSTI]

    Goddard III, William A.

    Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum for understanding the fundamental chemical mechanisms underlying the selective oxidation of propene to acrolein to form acrolein, and acrolein desorption. The formation of -allyl intermediate is reversible

  12. Real-Time Transport in Open Quantum Systems From $\\mathcal{PT}$-Symmetric Quantum Mechanics

    E-Print Network [OSTI]

    Justin E. Elenewski; Hanning Chen

    2014-08-07T23:59:59.000Z

    Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat transport using a combination of density functional theory (DFT) and non-equilibrium Green's functions. This is a static formalism, with dynamic response properties accommodated only through complicated extensions. To circumvent this limitation, the carrier density may be propagated using real-time time-dependent DFT (RT-TDDFT), with boundary conditions corresponding to an open quantum system. Complex absorbing potentials can emulate outgoing particles at the simulation boundary, although these do not account for introduction of charge density. It is demonstrated that the desired positive particle flux is afforded by a class of $\\mathcal{PT}$-symmetric generating potentials that are characterized by anisotropic transmission resonances. These potentials add density every time a particle traverses the cell boundary, and may be used to engineer a continuous pulse train for incident packets. This is a first step toward developing a complete transport formalism unique to RT-TDDFT.

  13. Numerical integration of functions originating from quantum mechanics

    E-Print Network [OSTI]

    Armiento, Rickard

    Numerical integration of functions originating from quantum mechanics R. Armiento Department Applications in quantum physics commonly involve large batches of integrals of smooth but very oscillatory for evaluating such integrals. The routines studied include: two from the QUADPACK package based on Gauss

  14. Born series and unitarity in noncommutative quantum mechanics

    SciTech Connect (OSTI)

    Bemfica, F. S.; Girotti, H. O. [Instituto de Fisica, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, 91501-970 - Porto Alegre, Rio Grande do Sul (Brazil)

    2008-01-15T23:59:59.000Z

    This paper is dedicated to present model independent results for noncommutative quantum mechanics. We determine sufficient conditions for the convergence of the Born series and, in the sequel, unitarity is proved in full generality.

  15. Nonlinear coupling of nano mechanical resonators to Josephson quantum circuits

    E-Print Network [OSTI]

    Xingxiang Zhou; Ari Mizel

    2006-05-01T23:59:59.000Z

    We propose a technique to couple the position operator of a nano mechanical resonator to a SQUID device by modulating its magnetic flux bias. By tuning the magnetic field properly, either linear or quadratic couplings can be realized, with a discretely adjustable coupling strength. This provides a way to realize coherent nonlinear effects in a nano mechanical resonator by coupling it to a Josephson quantum circuit. As an example, we show how squeezing of the nano mechanical resonator state can be realized with this technique. We also propose a simple method to measure the uncertainty in the position of the nano mechanical resonator without quantum state tomography.

  16. Sensible Quantum Mechanics: Are Probabilities only in the Mind?

    E-Print Network [OSTI]

    Don N. Page

    1995-07-11T23:59:59.000Z

    Quantum mechanics may be formulated as {\\it Sensible Quantum Mechanics} (SQM) so that it contains nothing probabilistic except conscious perceptions. Sets of these perceptions can be deterministically realized with measures given by expectation values of positive-operator-valued {\\it awareness operators}. Ratios of the measures for these sets of perceptions can be interpreted as frequency-type probabilities for many actually existing sets. These probabilities generally cannot be given by the ordinary quantum ``probabilities'' for a single set of alternatives. {\\it Probabilism}, or ascribing probabilities to unconscious aspects of the world, may be seen to be an {\\it aesthemamorphic myth}.

  17. Quantum network of superconducting qubits through opto-mechanical interface

    E-Print Network [OSTI]

    Zhang-qi Yin; W. L. Yang; L. Sun; L. M. Duan

    2015-01-08T23:59:59.000Z

    We propose a scheme to realize quantum networking of superconducting qubits based on the opto-mechanical interface. The superconducting qubits interact with the microwave photons, which then couple to the optical photons through the opto-mechanical interface. The interface generates a quantum link between superconducting qubits and optical flying qubits with tunable pulse shapes and carrier frequencies, enabling transmission of quantum information to other superconducting or atomic qubits. We show that the scheme works under realistic experimental conditions and it also provides a way for fast initialization of the superconducting qubits under 1 K instead of 20 mK operation temperature.

  18. Assessing the Montevideo Interpretation of Quantum Mechanics

    E-Print Network [OSTI]

    Jeremy Butterfield

    2014-06-17T23:59:59.000Z

    This paper gives a philosophical assessment of the Montevideo interpretation of quantum theory, advocated by Gambini, Pullin and co-authors. This interpretation has the merit of linking its proposal about how to solve the measurement problem to the search for quantum gravity: namely by suggesting that quantum gravity makes for fundamental limitations on the accuracy of clocks, which imply a type of decoherence that "collapses the wave-packet". I begin (Section 2) by sketching the topics of decoherence, and quantum clocks, on which the interpretation depends. Then I expound the interpretation, from a philosopher's perspective (Sections 3, 4 and 5). Finally, in Section 6, I argue that the interpretation, at least as developed so far, is best seen as a form of the Everett interpretation: namely with an effective or approximate branching, that is induced by environmental decoherence of the familiar kind, and by the Montevideans' "temporal decoherence".

  19. 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

    1993-09-01T23:59:59.000Z

    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.

  20. Quantum Statistical Mechanics. II. Stochastic Schrodinger Equation

    E-Print Network [OSTI]

    Phil Attard

    2014-06-02T23:59:59.000Z

    The stochastic dissipative Schrodinger equation is derived for an open quantum system consisting of a sub-system able to exchange energy with a thermal reservoir. The resultant evolution of the wave function also gives the evolution of the density matrix, which is an explicit, stochastic form of the Lindblad master equation. A quantum fluctuation-dissipation theorem is also derived. The time correlation function is discussed.

  1. Whether quantum mechanics can be almighty even in information science

    E-Print Network [OSTI]

    Koji Nagata; Tadao Nakamura

    2008-11-28T23:59:59.000Z

    We discuss that there is a crucial contradiction within quantum mechanics. We derive a proposition concerning a quantum expectation value under the assumption of the existence of the directions in a spin-1/2 system. The quantum predictions within the formalism of von Neumann's projective measurement cannot coexist with the proposition concerning the existence of the directions. Therefore, we have to give up either the existence of the directions or the formalism of von Neumann's projective measurement. Hence there is a crucial contradiction within the Hilbert space formalism of the quantum theory. This implies that there is no axiomatic system for the quantum theory. This also reveals that we need new physical theories in order to explain the handing of raw experimental data. We discuss that this crucial contradiction makes the quantum-theoretical formulation of Deutsch's algorithm questionable.

  2. The M\\"obius Symmetry of Quantum Mechanics

    E-Print Network [OSTI]

    Faraggi, Alon E

    2015-01-01T23:59:59.000Z

    The equivalence postulate approach to quantum mechanics aims to formulate quantum mechanics from a fundamental geometrical principle. Underlying the formulation there exists a basic cocycle condition which is invariant under $D$--dimensional M\\"obius transformations with respect to the Euclidean or Minkowski metrics. The invariance under global M\\"obius transformations implies that spatial space is compact. Furthermore, it implies energy quantisation and undefinability of quantum trajectories without assuming any prior interpretation of the wave function. The approach may be viewed as conventional quantum mechanics with the caveat that spatial space is compact, as dictated by the M\\"obius symmetry, with the classical limit corresponding to the decompactification limit. Correspondingly, there exists a finite length scale in the formalism and consequently an intrinsic regularisation scheme. Evidence for the compactness of space may exist in the cosmic microwave background radiation.

  3. Quantum mechanical Hamiltonian models of the computation process

    SciTech Connect (OSTI)

    Benioff, P.

    1983-01-01T23:59:59.000Z

    As noted in the proceedings of this conference it is of importance to determine if quantum mechanics imposes fundamental limits on the computation process. Some aspects of this problem have been examined by the development of different types of quantum mechanical Hamiltonian models of Turing machines. (Benioff 1980, 1982a, 1982b, 1982c). Turing machines were considered because they provide a standard representation of all digital computers. Thus, showing the existence of quantum mechanical models of all Turing machines is equivalent to showing the existence of quantum mechanical models of all digital computers. The types of models considered all had different properties. Some were constructed on two-dimensional lattices of quantum spin systems of spin 1/2 (Benioff 1982b, 1982c) or higher spins (Benioff 1980). All the models considered Turing machine computations which were made reversible by addition of a history tape. Quantum mechanical models of Bennett's reversible machines (Bennett 1973) in which the model makes a copy of the computation result and then erases the history and undoes the computation in lockstep to recover the input were also developed (Benioff 1982a). To avoid technical complications all the types of models were restricted to modelling an arbitrary but finite number of computation steps.

  4. Towards Quantifying Complexity with Quantum Mechanics

    E-Print Network [OSTI]

    Ryan Tan; Daniel R. Terno; Jayne Thompson; Vlatko Vedral; Mile Gu

    2014-09-23T23:59:59.000Z

    While we have intuitive notions of structure and complexity, the formalization of this intuition is non-trivial. The statistical complexity is a popular candidate. It is based on the idea that the complexity of a process can be quantified by the complexity of its simplest mathematical model - the model that requires the least past information for optimal future prediction. Here we review how such models, known as $\\epsilon$-machines can be further simplified through quantum logic, and explore the resulting consequences for understanding complexity. In particular, we propose a new measure of complexity based on quantum $\\epsilon$-machines. We apply this to a simple system undergoing constant thermalization. The resulting quantum measure of complexity aligns more closely with our intuition of how complexity should behave.

  5. Quantum micro-mechanics with ultracold atoms

    E-Print Network [OSTI]

    Thierry Botter; Daniel Brooks; Subhadeep Gupta; Zhao-Yuan Ma; Kevin L. Moore; Kater W. Murch; Tom P. Purdy; Dan M. Stamper-Kurn

    2008-10-21T23:59:59.000Z

    In many experiments isolated atoms and ions have been inserted into high-finesse optical resonators for the study of fundamental quantum optics and quantum information. Here, we introduce another application of such a system, as the realization of cavity optomechanics where the collective motion of an atomic ensemble serves the role of a moveable optical element in an optical resonator. Compared with other optomechanical systems, such as those incorporating nanofabricated cantilevers or the large cavity mirrors of gravitational observatories, our cold-atom realization offers direct access to the quantum regime. We describe experimental investigations of optomechanical effects, such as the bistability of collective atomic motion and the first quantification of measurement backaction for a macroscopic object, and discuss future directions for this nascent field.

  6. SISSA/ISAS/100/93/EP Quantum mechanics and quantum

    E-Print Network [OSTI]

    ;b and Dingping Li a International School for Advanced studies, SISSA, I­34014 Trieste, Italy a Istituto Nazionale di Fisica Nucleare, INFN, Sezione di Trieste, Trieste, Italy b Abstract The quantum mechanics

  7. A deformation quantization theory for noncommutative quantum mechanics

    SciTech Connect (OSTI)

    Costa Dias, Nuno; Prata, Joao Nuno [Departamento de Matematica, Universidade Lusofona de Humanidades e Tecnologias, Av. Campo Grande, 376, 1749-024 Lisboa (Portugal) and Grupo de Fisica Matematica, Universidade de Lisboa, Av. Prof. Gama Pinto 2, 1649-003 Lisboa (Portugal); Gosson, Maurice de [NuHAG Fakultaet fuer Mathematik, Universitaet Wien, Wien 1090 (Austria); Luef, Franz [NuHAG Fakultaet fuer Mathematik, Universitaet Wien, Wien 1090 (Austria); Department of Mathematics, UC Berkeley, 847 Evans Hall, Berkeley, California 94720-3840 (United States)

    2010-07-15T23:59:59.000Z

    We show that the deformation quantization of noncommutative quantum mechanics previously considered by Dias and Prata ['Weyl-Wigner formulation of noncommutative quantum mechanics', J. Math. Phys. 49, 072101 (2008)] and Bastos, Dias, and Prata ['Wigner measures in non-commutative quantum mechanics', e-print arXiv:math-ph/0907.4438v1; Commun. Math. Phys. (to appear)] can be expressed as a Weyl calculus on a double phase space. We study the properties of the star-product thus defined and prove a spectral theorem for the star-genvalue equation using an extension of the methods recently initiated by de Gosson and Luef ['A new approach to the *-genvalue equation', Lett. Math. Phys. 85, 173-183 (2008)].

  8. Comment on 'Nonlocality, Counterfactuals and Quantum Mechanics'

    SciTech Connect (OSTI)

    Stapp, H.P.

    1999-04-14T23:59:59.000Z

    A recent proof [H. P. Stapp, Am. J. Phys. 65, 300 (1997)], formulated in the symbolic language of modal logic, claims to show that contemporary quantum theory, viewed as a set of rules that allow us to calculate statistical predictions among certain kinds of observations, cannot be imbedded in any rational framework that conforms to the principles that (1) the experimenters' choices of which experiments they will perform can be considered to be free choices, (2) outcomes of measurements are unique, and (3) the free choices just mentioned have no backward-in-time effects of any kind. This claim is similar to Bell's theorem, but much stronger, because no reality assumption alien to quantum philosophy is used. The paper being commented on [W. Unruh, Phys. Rev. A 59, 126 (1999)] argues that some such reality assumption has been ''smuggled'' in. That argument is examined here and shown, I believe, to be defective.

  9. Mind-Body Interpretation of Quantum Mechanics

    E-Print Network [OSTI]

    Raoul Nakhmanson

    2001-11-13T23:59:59.000Z

    The wave-particle duality is a mind-body one. In the real 3D-space there exists only the particle, the wave exists in its consciousness. If there are many particles, their distribution in accordance with the wave function represents a real wave in real space. Many worlds, Schroedinger cat, etc., exist only as mental constructions. The "waves of matter" are non-material. Feynman et al. taught quantum world "is like neither". Alas, they forgot living matter.

  10. Bell's Experiment in Quantum Mechanics and Classical Physics

    E-Print Network [OSTI]

    Tom Rother

    2013-08-21T23:59:59.000Z

    Both the quantum mechanical and classical Bells experiment are within the focus of this paper. The fact that one measures different probabilities in both experiments is traced back to the superposition of two orthogonal but nonentangled substates in the quantum mechanical case. This superposition results in an interference term that can be splitted into two additional states representing a sink and a source of probabilities in the classical event space related to Bells experiment. As a consequence, a statistical operator can be related to the quantum mechanical Bells experiment that contains already negative quasi probabilities, as usually known from quantum optics in conjunction with the Glauber-Sudarshan equation. It is proven that the existence of such negative quasi probabilities are neither a sufficient nor a necessary condition for entanglement. The equivalence of using an interaction picture in a fixed basis or of employing a change of basis to describe Bells experiment is demonstrated afterwards. The discussion at the end of this paper regarding the application of the complementarity principle to the quantum mechanical Bells experiment is supported by very recent double slit experiments performed with polarization entangled photons.

  11. Quantum Mechanics and Discrete Time from "Timeless" Classical Dynamics

    E-Print Network [OSTI]

    H. -T. Elze

    2003-07-03T23:59:59.000Z

    We study classical Hamiltonian systems in which the intrinsic proper time evolution parameter is related through a probability distribution to the physical time, which is assumed to be discrete. - This is motivated by the ``timeless'' reparametrization invariant model of a relativistic particle with two compactified extradimensions. In this example, discrete physical time is constructed based on quasi-local observables. - Generally, employing the path-integral formulation of classical mechanics developed by Gozzi et al., we show that these deterministic classical systems can be naturally described as unitary quantum mechanical models. The emergent quantum Hamiltonian is derived from the underlying classical one. It is closely related to the Liouville operator. We demonstrate in several examples the necessity of regularization, in order to arrive at quantum models with bounded spectrum and stable groundstate.

  12. Spin-Statistics Connection for Relativistic Quantum Mechanics

    E-Print Network [OSTI]

    A. F. Bennett

    2015-04-20T23:59:59.000Z

    The spin-statistics connection has been proved for nonrelativistic quantum mechanics (Jabs, A., 2010: Found. Phys., {\\bf 40}, 776-792). The proof is extended here to the relativistic regime using the parametrized Dirac equation. A causality condition is not required.

  13. Quantum-mechanical theory of optomechanical Brillouin cooling

    SciTech Connect (OSTI)

    Tomes, Matthew; Bahl, Gaurav; Carmon, Tal [Department of Electrical Engineering, University of Michigan, Ann Arbor, Michigan 48109 (United States); Marquardt, Florian [Institut fuer Theoretische Physik, Universitaet Erlangen-Nuernberg, Staudtstrasse 7, D-91058 Erlangen (Germany); Max Planck Institute for the Science of Light, Guenther-Scharowsky-Strasse 1/Bau 24, D-91058 Erlangen (Germany)

    2011-12-15T23:59:59.000Z

    We analyze how to exploit Brillouin scattering of light from sound for the purpose of cooling optomechanical devices and present a quantum-mechanical theory for Brillouin cooling. Our analysis shows that significant cooling ratios can be obtained with standard experimental parameters. A further improvement of cooling efficiency is possible by increasing the dissipation of the optical anti-Stokes resonance.

  14. Graphene and Quantum Mechanics University of California, Berkeley

    E-Print Network [OSTI]

    Zworski, Maciej

    Graphene and Quantum Mechanics Minjae Lee University of California, Berkeley lee.minjae@math.berkeley.edu March 31, 2014 Minjae Lee (UC Berkeley) Graphene March 31, 2014 1 / 9 #12;Carbon structures Graphite 3 Berkeley) Graphene March 31, 2014 2 / 9 #12;Graphene Graphene A single layer of graphite The thinnest 2D

  15. Transition state theory, Siegert eigenstates, and quantum mechanical reaction rates

    E-Print Network [OSTI]

    Miller, William H.

    Transition state theory, Siegert eigenstates, and quantum mechanical reaction rates Tamar Seideman variables associated with a transition state (i.e., the saddle point of a potential energy surface), on which a general semiclassical transition state theory is based, are shown to be the semiclassical

  16. Lagrangian Approaches of Dirac and Feynman to Quantum Mechanics

    E-Print Network [OSTI]

    Y. G. Yi

    2006-03-23T23:59:59.000Z

    A unified exposition of the Lagrangian approach to quantum mechanics is presented, embodying the main features of the approaches of Dirac and of Feynman. The arguments of the exposition address the relation of the Lagrangian approach to the Hamiltonian operator and how the correspondence principle fits into each context.

  17. Harmonic Superfields in N=4 Supersymmetric Quantum Mechanics

    E-Print Network [OSTI]

    Evgeny A. Ivanov

    2011-02-11T23:59:59.000Z

    This is a brief survey of applications of the harmonic superspace methods to the models of N=4 supersymmetric quantum mechanics (SQM). The main focus is on a recent progress in constructing SQM models with couplings to the background non-Abelian gauge fields. Besides reviewing and systemizing the relevant results, we present some new examples and make clarifying comments.

  18. Quantum statistics as geometry: Conflict, Mechanism, Interpretation, and Implication

    E-Print Network [OSTI]

    Daniel C. Galehouse

    2015-01-29T23:59:59.000Z

    The conflict between the determinism of geometry in general relativity and the essential statistics of quantum mechanics blocks the development of a unified theory. Electromagnetic radiation is essential to both fields and supplies a common meeting ground. It is proposed that a suitable mechanism to resolve these differences can be based on the use of a time-symmetric treatment for the radiation. Advanced fields of the absorber can be interpreted to supply the random character of spontaneous emission. This allows the statistics of the Born rule to come from the spontaneous emission that occurs during a physical measurement. When the absorber is included, quantum mechanics is completely deterministic. It is suggested that the peculiar properties of kaons may be induced by the advanced effects of the neutrino field. Schr\\"odinger's cat loses its enigmatic personality and the identification of mental processes as an essential component of a measurement is no longer needed.

  19. Noncommutative unification of general relativity and quantum mechanics

    SciTech Connect (OSTI)

    Heller, Michael; Pysiak, Leszek; Sasin, Wieslaw [Vatican Observatory, Vatican City, V-00120 Vatican City, Rome (Italy); Department of Mathematics and Information Science, Warsaw University of Technology, Plac Politechniki 1, 00-661 Warsaw (Poland)

    2005-12-15T23:59:59.000Z

    We present a model unifying general relativity and quantum mechanics based on a noncommutative geometry. This geometry is developed in terms of a noncommutative algebra A which is defined on a transformation groupoid {gamma} given by the action of a noncompact group G on the total space E of a principal fiber bundle over space-time M. The case is important since to obtain physical effects predicted by the model we should assume that G is a Lorentz group or some of its representations. We show that the generalized Einstein equation of the model has the form of the eigenvalue equation for the generalized Ricci operator, and all relevant operators in the quantum sector of the model are random operators; we study their dynamics. We also show that the model correctly reproduces general relativity and the usual quantum mechanics. It is interesting that the latter is recovered by performing the measurement of any observable. In the act of such a measurement the model 'collapses' to the usual quantum mechanics.

  20. New version of $q$-deformed supersymmetric quantum mechanics

    E-Print Network [OSTI]

    Gavrilik, A M; Lukash, A V

    2013-01-01T23:59:59.000Z

    A new version of the q-deformed supersymmetric quantum mechanics (q-SQM), which is inspired by the Tamm--Dankoff-type (TD-type) deformation of quantum harmonic oscillator, is constructed. The obtained algebra of q-SQM is similar to that in Spiridonov's approach. However, within our version of q-SQM, the ground state found explicitly in the special case of superpotential yiealding q-superoscillator turns out to be non-Gaussian and takes the form of special (TD-type) q-deformed Gaussian.

  1. On a Model of Quantum Mechanics and the Mind

    E-Print Network [OSTI]

    J. Acacio de Barros

    2014-04-16T23:59:59.000Z

    In this paper I discuss Stapp's (2014) interesting proposal of using the Quantum Zeno Effect to account for the mind/matter interaction. In particular, I discuss some of the motivations for it, and then argue that, in his current version, his model is circular (a solution to this, proposed by Kathryn Laskey, is presented), insofar as the mind/matter problem is concerned. I also present an alternative approach to some of the appealing aspects of using quantum mechanics to think about consciousness.

  2. Quantum mechanical perspectives and generalization of the fractional Fourier Transformation

    E-Print Network [OSTI]

    Jun-Hua Chen; Hong-Yi Fan

    2014-08-23T23:59:59.000Z

    Fourier and fractional-Fourier transformations are widely used in theoretical physics. In this paper we make quantum perspectives and generalization for the fractional Fourier transformation (FrFT). By virtue of quantum mechanical representation transformation and the method of integration within normal ordered product (IWOP) of operators, we find the key point for composing FrFT, and reveal the structure of FrFT. Following this procedure, a full family of generalized fractional transformations are discovered with the usual FrFT as one special case. The eigen-functions of arbitrary GFrT are derived explicitly.

  3. Substrate Hydroxylation in Methane Monooxygenase: Quantitative Modeling via Mixed Quantum Mechanics/

    E-Print Network [OSTI]

    Gherman, Benjamin F.

    at an atomic level of detail.4-7 In particular, the use of ab initio quantum chemical methods based on densitySubstrate Hydroxylation in Methane Monooxygenase: Quantitative Modeling via Mixed Quantum Mechanics with mixed quantum mechanics/molecular mechanics (QM/MM) methods, the hydroxylation of methane

  4. Bell's theorem tells us NOT what quantum mechanics IS, but what quantum mechanics IS NOT

    E-Print Network [OSTI]

    Zukowski, Marek

    2015-01-01T23:59:59.000Z

    Non-locality, or quantum-non-locality, are buzzwords in the community of quantum foundation and information scientists, which purportedly describe the implications of Bell's theorem. When such phrases are treated seriously, that is it is claimed that Bell's theorem reveals non-locality as an inherent trait of the quantum description of the micro-world, this leads to logical contradictions, which will be discussed here. In fact, Bell's theorem, understood as violation of Bell inequalities by quantum predictions, is consistent with Bohr's notion of complementarity. Thus, if it points to anything, then it is rather the significance of the principle of Bohr, but even this is not a clear implication. Non-locality is a necessary consequence of Bell's theorem only if we reject complementarity by adopting some form of realism, be it additional hidden variables, additional hidden causes, etc., or counterfactual definiteness. The essay contains two largely independent parts. The first one is addressed to any reader int...

  5. The Measurement Problem and the Reduction Postulate of Quantum Mechanics

    E-Print Network [OSTI]

    Rodolfo Gambini

    1998-06-18T23:59:59.000Z

    It is well known, that the causal Schr\\"odinger evolution of a quantum state is not compatible with the reduction postulate, even when decoherence is taken into account. The violation of the causal evolution, introduced by the standard reduction postulate distinguishes certain systems (as the measurement devices), whose states are very close to statistical mixtures (as the ones resulting from the process of decoherence). In these systems, this violation has not any observable effect. In arbitrary quantum systems, the transition from the initial density matrix to a diagonal matrix predicted by the standard reduction postulate, would lead to a complete breakdown of the Schr\\"odinger evolution, and consequently would destroy all the predictive power of quantum mechanics. What we show here, is that there is a modified version of the postulate that allows to treat all the quantum mechanical systems on equal footing. The standard reduction postulate may be considered as a good approximation, useful for practical purposes, of this modified version which is consistent with the Schr\\"odinger evolution and via decoherence with the experimental results. Within this approach, the physical role played by the reduction postulate is as a tool for the computation of relative probabilities and consequently for the determination of the probabilities of consistent histories.

  6. Zero-Branes, Quantum Mechanics and the Cosmological Constant

    E-Print Network [OSTI]

    Andrew Chamblin; Neil D. Lambert

    2001-07-25T23:59:59.000Z

    We analyse some dynamical issues in a modified type IIA supergravity, recently proposed as an extension of M-theory that admits de Sitter space. In particular we find that this theory has multiple zero-brane solutions. This suggests a microscopic quantum mechanical matrix description which yields a massive deformation of the usual M(atrix) formulation of M-theory and type IIA string theory.

  7. Noncommutative Field Theory from Quantum Mechanical Space-Space Noncommutativity

    E-Print Network [OSTI]

    Marcos Rosenbaum; J. David Vergara; L. Roman Juarez

    2007-09-21T23:59:59.000Z

    We investigate the incorporation of space noncommutativity into field theory by extending to the spectral continuum the minisuperspace action of the quantum mechanical harmonic oscillator propagator with an enlarged Heisenberg algebra. In addition to the usual $\\star$-product deformation of the algebra of field functions, we show that the parameter of noncommutativity can occur in noncommutative field theory even in the case of free fields without self-interacting potentials.

  8. Formulation of quantum mechanics in terms of gauge transformations

    E-Print Network [OSTI]

    S. R. Vatsya

    2014-05-29T23:59:59.000Z

    Formulations of quantum mechanics incorporating the Weyl gauge transformations are studied in this article and developed further. In the process, impact of the method of observation on its outcome is interpreted in terms of the assigned gauges by incorporating properties of the corresponding experimental arrangement in defining them. Further, the assigned gauge is explicitly incorporated in the Feynman path integral formulation of quantum mechanics. The resulting wavefunction, which is not uniquely defined, represents a gauge equivalence class. The representative wavefunction is still obtained by the original path integral method. Methods to obtain the pertinent information about the assigned gauges supplementing the representative wavefunction are discussed. The probability density is shown to be a uniquely defined gauge invariant quantity but at the expense of some information describing the observable effects contained in gauge factors. In the standard quantum mechanics, a wavefunction is assumed to be defined within a phase factor while the probability density is phase-independent, paralleling these results. Also, the path integral method is used to deduce the Klein-Gordon equation for the representative wavefunction in the Riemannian spaces in a more streamlined manner than the previous derivations.

  9. Dark current mechanism of terahertz quantum-well photodetectors

    SciTech Connect (OSTI)

    Jia, J. Y.; Gao, J. H.; Hao, M. R.; Wang, T. M.; Shen, W. Z.; Zhang, Y. H., E-mail: yuehzhang@sjtu.edu.cn [Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Cao, J. C.; Guo, X. G. [Key Laboratory of Terahertz Solid-State Technology, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, 865 Changning Road, Shanghai 200050 (China); Schneider, H., E-mail: h.schneider@hzdr.de [Helmholtz-Zentrum Dresden-Rossendorf, Institute of Ion Beam Physics and Materials Research, P.O. Box 510119, 01314 Dresden (Germany)

    2014-10-21T23:59:59.000Z

    Dark current mechanisms of terahertz quantum-well photodetectors (THz QWPs) are systematically investigated experimentally and theoretically by measuring two newly designed structures combined with samples reported previously. In contrast to previous investigations, scattering-assisted tunneling dark current is found to cause significant contributions to total dark current. A criterion is also proposed to determine the major dark current mechanism at different peak response frequencies. We further determine background limited performance (BLIP) temperatures, which decrease both experimentally and theoretically as the electric field increases. This work gives good description of dark current mechanism for QWPs in the THz region and is extended to determine the transition fields and BLIP temperatures with response peaks from 3 to 12 THz.

  10. A classical, elementary approach to the foundations of Quantum Mechanics

    E-Print Network [OSTI]

    Rodriguez, David

    2011-01-01T23:59:59.000Z

    Perhaps Quantum Mechanics can be seen just as the simplest mathematical formalism where angular momentum (the magnitude of each of its three orthogonal projections) is by construction quantized: all possible values are taken from a discrete set. Indeed: (i) This idea finds support in very reasonable, completely classical physical arguments, if we place ourselves in the framework of Stochastic Electrodynamics (SED): there, all sustained periodic movement must satisfy a power balance that restricts the value of the average angular momentum, on each of its projections. (ii) It gives a natural explanation of the concept of "photon", as a constraint on the observable spectrum of energy-momentum exchanges between metastable physical states, in particular its discreteness. QM would be, in this picture, a semi-static theory, transparent to all the (micro)-dynamics taking place between apparently "discrete" events (transitions in the state of the system). For instance, (the magnitude of the projections of) quantum ang...

  11. Reality without Realism: On the Ontological and Epistemological Architecture of Quantum Mechanics

    E-Print Network [OSTI]

    Plotnitsky, Arkady

    2015-01-01T23:59:59.000Z

    First, the article considers the nature of quantum reality (the reality responsible for quantum phenomena) and the concept of realism (our ability to represent this reality) in quantum theory, in conjunction with the roles of locality, causality, and probability and statistics there. Second, it offers two interpretations of quantum mechanics, developed by the authors of this article, the second of which is also a different (from quantum mechanics) theory of quantum phenomena. Both of these interpretations are statistical. The first interpretation, by A. Plotnitsky, "the statistical Copenhagen interpretation," is non-realist, insofar as the description or even conception of the nature of quantum objects and processes is precluded. The second, by A. Khrennikov, is ultimately realist, because it assumes that the quantum-mechanical level of reality is underlain by a deeper level of reality, described, in a realist fashion, by a model based on the pre-quantum classical statistical field theory (PCSFT), the predict...

  12. Poincaré Invariant Quantum Mechanics based on Euclidean Green functions

    E-Print Network [OSTI]

    W. N. Polyzou; Phil Kopp

    2010-08-31T23:59:59.000Z

    We investigate a formulation of Poincar\\'e invariant quantum mechanics where the dynamical input is Euclidean invariant Green functions or their generating functional. We argue that within this framework it is possible to calculate scattering observables, binding energies, and perform finite Poincar\\'e transformations without using any analytic continuation. We demonstrate, using a toy model, how matrix elements of $e^{-\\beta H}$ in normalizable states can be used to compute transition matrix elements for energies up to 2 GeV. We discuss some open problems.

  13. Machine Learning for Quantum Mechanical Properties of Atoms in Molecules

    E-Print Network [OSTI]

    Rupp, Matthias; von Lilienfeld, O Anatole

    2015-01-01T23:59:59.000Z

    We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach accuracies on par with density functional theory reference. Locality is exploited within non-linear regression via local atom-centered coordinate systems. The approach is validated on a diverse set of 9k small organic molecules. Linear scaling is demonstrated for saturated polymers with up to sub-mesoscale lengths.

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

    SciTech Connect (OSTI)

    Aschieri, Paolo [Centro Studi e Ricerche 'Enrico Fermi' Compendio Viminale, 00184 Rome (Italy); Dipartimento di Scienze e Tecnologie Avanzate, Universita del Piemonte Orientale, and INFN, Sezione di Torino Via Bellini 25/G 15100 Alessandria (Italy); Lizzi, Fedele; Vitale, Patrizia [Dipartimento di Scienze Fisiche, Universita di Napoli Federico II and INFN, Sezione di Napoli Monte S. Angelo, Via Cintia, 80126 Naples (Italy)

    2008-01-15T23:59:59.000Z

    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.

  15. Matrix Quantum Mechanics and Soliton Regularization of Noncommutative Field Theory

    E-Print Network [OSTI]

    Giovanni Landi; Fedele Lizzi; Richard J. Szabo

    2004-01-20T23:59:59.000Z

    We construct an approximation to field theories on the noncommutative torus based on soliton projections and partial isometries which together form a matrix algebra of functions on the sum of two circles. The matrix quantum mechanics is applied to the perturbative dynamics of scalar field theory, to tachyon dynamics in string field theory, and to the Hamiltonian dynamics of noncommutative gauge theory in two dimensions. We also describe the adiabatic dynamics of solitons on the noncommutative torus and compare various classes of noncommutative solitons on the torus and the plane.

  16. N + 1 dimensional quantum mechanical model for a closed universe

    E-Print Network [OSTI]

    T. R. Mongan

    1999-02-10T23:59:59.000Z

    A quantum mechanical model for an N + 1 dimensional universe arising from a quantum fluctuation is outlined. (3 + 1) dimensions are a closed infinitely-expanding universe and the remaining N - 3 dimensions are compact. The (3 + 1) non-compact dimensions are modeled by quantizing a canonical Hamiltonian description of a homogeneous isotropic universe. It is assumed gravity and the strong-electro-weak (SEW) forces had equal strength in the initial state. Inflation occurred when the compact N -3 dimensional space collapsed after a quantum transition from the initial state of the univers, during its evolution to the present state where gravity is much weaker than the SEW force. The model suggests the universe has no singularities and the large size of our present universe is determined by the relative strength of gravity and the SEW force today. A small cosmological constant, resulting from the zero point energy of the scalar field corresponding to the compact dimensions, makes the model universe expand forever.

  17. Quantum mechanical observer and superstring/M theory

    E-Print Network [OSTI]

    M. Dance

    2008-12-31T23:59:59.000Z

    Terms are suggested for inclusion in a Lagrangian density as seen by an observer O2, to represent the dynamics of a quantum mechanical observer O1 that is an initial stage in an observation process. This paper extends an earlier paper which suggested that the centre-of-mass kinetic energy of O1 could correspond to, and possibly underlie, the Lagrangian density for bosonic string theory, where the worldsheet coordinates are the coordinates which O1 can observe. The present paper considers a fermion internal to O1, in addition to O1's centre of mass. It is suggested that quantum mechanical uncertainties in the transformation between O1's and O2's reference systems might require O2 to use $d$ spinor fields for this fermion, where $d$ is the number of spacetime dimensions. If this is the case, and if the symmetry/observability arguments in arXiv:hep-th/0601104 apply, the resulting Lagrangian density for the dynamics of O1 might resemble, or even underlie, superstring/M theory.

  18. ECE 350 / 450 -Fall 2010 Applied Quantum Mechanics for Engineers (3)

    E-Print Network [OSTI]

    Gilchrist, James F.

    ECE 350 / 450 - Fall 2010 Applied Quantum Mechanics for Engineers (3) Instructor: Prof. Nelson (for ECE 450-level) in engineering (Electical and Computer Engineering, Material Science Engineering

  19. Water Assisted Reaction Mechanism of OH- with CCl4 in Aqueous Solution - Hybrid Quantum Mechanical and Molecular Mechanics Investigation

    SciTech Connect (OSTI)

    Chen, Jie; Yin, Hongyun; Wang, Dunyou; Valiev, Marat

    2013-02-20T23:59:59.000Z

    The OH- (H2O) + CCl4 reaction in aqueous solution was investigated using the combined quantum mechanical and molecular mechanics approach. The reaction mechanism of OH- (H2O) + CCl4 consists of two concerted steps - formation of OH- in the favorable attack conformation via the proton transfer process, and the nucleophilic substitution process in which the newly formed OH- attacks the CCl4. The free energy activation barrier is 38.2 kcal/mol at CCSD(T)/MM level of theory for this reaction, which is about 10.3 kcal/mol higher than that of the direct nucleophilic substitution mechanism of the OH- + CCl4 reaction in aqueous solution.

  20. Quantum mechanics based force field for carbon ,,QMFF-Cx... validated to reproduce the mechanical and thermodynamics properties

    E-Print Network [OSTI]

    Goddard III, William A.

    Quantum mechanics based force field for carbon ,,QMFF-Cx... validated to reproduce the mechanical mechanics based force field for carbon QMFF-Cx by fitting to results from density functional theory . A third, eclipsed geometry is calculated to be much higher in energy. The QMFF-Cx force field leads

  1. A Review of Student Difficulties in Upper-Level Quantum Mechanics

    E-Print Network [OSTI]

    Singh, Chandralekha

    2015-01-01T23:59:59.000Z

    Learning advanced physics, in general, is challenging not only due to the increased mathematical sophistication but also because one must continue to build on all of the prior knowledge acquired at the introductory and intermediate levels. In addition, learning quantum mechanics can be especially challenging because the paradigms of classical mechanics and quantum mechanics are very different. Here, we review research on student reasoning difficulties in learning upper-level quantum mechanics and research on students' problem-solving and metacognitive skills in these courses. Some of these studies were multi-university investigations. The investigations suggest that there is large diversity in student performance in upper-level quantum mechanics regardless of the university, textbook, or instructor and many students in these courses have not acquired a functional understanding of the fundamental concepts. The nature of reasoning difficulties in learning quantum mechanics is analogous to reasoning difficulties...

  2. Quantum Mechanics and the Principle of Least Radix Economy

    E-Print Network [OSTI]

    Vladimir Garcia-Morales

    2015-01-08T23:59:59.000Z

    A new variational method, the principle of least radix economy, is formulated. The mathematical and physical relevance of the radix economy, also called digit capacity, is established, showing how physical laws can be derived from this concept in a unified way. The principle reinterprets and generalizes the principle of least action yielding two classes of physical solutions: least action paths and quantum wavefunctions. A new physical foundation of the Hilbert space of quantum mechanics is then accomplished and it is used to derive the Schr\\"odinger and Dirac equations and the breaking of the commutativity of spacetime geometry. The formulation provides an explanation of how determinism and random statistical behavior coexist in spacetime and a framework is developed that allows dynamical processes to be formulated in terms of chains of digits. These methods lead to a new (pre-geometrical) foundation for Lorentz transformations and special relativity. The Parker-Rhodes combinatorial hierarchy is encompassed within our approach and this leads to an estimate of the interaction strength of the electromagnetic and gravitational forces that agrees with the experimental values to an error of less than one thousandth. Finally, it is shown how the principle of least-radix economy naturally gives rise to Boltzmann's principle of classical statistical thermodynamics. A new expression for a general (path-dependent) nonequilibrium entropy is proposed satisfying the Second Law of Thermodynamics.

  3. Frame transforms, star products and quantum mechanics on phase space

    E-Print Network [OSTI]

    P. Aniello; V. I. Man'ko; G. Marmo

    2008-04-10T23:59:59.000Z

    Using the notions of frame transform and of square integrable projective representation of a locally compact group $G$, we introduce a class of isometries (tight frame transforms) from the space of Hilbert-Schmidt operators in the carrier Hilbert space of the representation into the space of square integrable functions on the direct product group $G\\times G$. These transforms have remarkable properties. In particular, their ranges are reproducing kernel Hilbert spaces endowed with a suitable 'star product' which mimics, at the level of functions, the original product of operators. A 'phase space formulation' of quantum mechanics relying on the frame transforms introduced in the present paper, and the link of these maps with both the Wigner transform and the wavelet transform are discussed.

  4. Classical and quantum-mechanical phase space distributions

    E-Print Network [OSTI]

    Thomas Kiesel

    2013-06-21T23:59:59.000Z

    We examine the notion of nonclassicality in terms of quasiprobability distributions. In particular, we do not only ask if a specific quasiprobability can be interpreted as a classical probability density, but require that characteristic features of classical electrodynamics are resembled. We show that the only quasiprobabilities which correctly describe the superposition principle of classical electromagnetic fields are the $s$-parameterized quasiprobabilities. Furthermore, the Glauber-Sudarshan P function is the only quantum-mechanical quasiprobability which is transformed at a classical attenuator in the same way as a classical probability distribution. This result strengthens the definition of nonclassicality in terms of the P function, in contrast to possible definitions in terms of other quasiprobabilities.

  5. Generally covariant quantum mechanics on noncommutative configuration spaces

    SciTech Connect (OSTI)

    Kopf, Tomas; Paschke, Mario [Mathematical Institute, Silesian University, Na Rybnicku 1, 74601 Opava (Czech Republic); Institut fuer Mathematik, Einsteinstrasse 62, 48149 Muenster (Germany)

    2007-11-15T23:59:59.000Z

    We generalize the previously given algebraic version of 'Feynman's proof of Maxwell's equations' to noncommutative configuration spaces. By doing so, we also obtain an axiomatic formulation of nonrelativistic quantum mechanics over such spaces, which, in contrast to most examples discussed in the literature, does not rely on a distinguished set of coordinates. We give a detailed account of several examples, e.g., C{sup {infinity}}(Q)xM{sub n}(C) which leads to non-Abelian Yang-Mills theories, and of noncommutative tori T{sub {theta}}{sup d}. Moreover, we examine models over the Moyal-deformed plane R{sub {theta}}{sup 2}. Assuming the conservation of electrical charges, we show that in this case the canonical uncertainty relation [x{sub k},x{sub l}]=ig{sub kl} with metric g{sub kl} is only consistent if g{sub kl} is constant.

  6. CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical : 10.1021/jp500313j #12;Abstract Carbon dioxide adsorption isotherms have been computed for the Metal derived from quantum mechanical calculations has been used to model adsorption isotherms within a MOF

  7. Quantum Theory of Cavity-Assisted Sideband Cooling of Mechanical Motion Florian Marquardt,1

    E-Print Network [OSTI]

    Clerk, Aashish

    using bulk refrigeration, but it may be feasible using nonequilibrium cooling techniques analo- gousQuantum Theory of Cavity-Assisted Sideband Cooling of Mechanical Motion Florian Marquardt,1 Joe P (Received 22 January 2007; published 28 August 2007) We present a quantum-mechanical theory of the cooling

  8. Mechanism for thermoelectric figure-of-merit enhancement in regimented quantum dot superlattices

    E-Print Network [OSTI]

    Mechanism for thermoelectric figure-of-merit enhancement in regimented quantum dot superlattices propose a mechanism for enhancement of the thermoelectric figure-of-merit in regimented quantum dot, as a result, to the thermoelectric figure-of-merit enhancement. To maximize the improvement, one has to tune

  9. An Investigation on the Basic Conceptual Foundations of Quantum Mechanics by Using the Clifford Algebra

    E-Print Network [OSTI]

    Elio Conte

    2011-06-14T23:59:59.000Z

    We review our approach to quantum mechanics adding also some new interesting results. We start by giving proof of two important theorems on the existence of the and Clifford algebras. This last algebra gives proof of the von Neumann basic postulates on the quantum measurement explaining thus in an algebraic manner the wave function collapse postulated in standard quantum theory. In this manner we reach the objective to expose a self-consistent version of quantum mechanics. We give proof of the quantum like Heisenberg uncertainty relations, the phenomenon of quantum Mach Zender interference as well as quantum collapse in some cases of physical interest We also discuss the problem of time evolution of quantum systems as well as the changes in space location. We also give demonstration of the Kocken-Specher theorem, and also we give an algebraic formulation and explanation of the EPR . By using the same approach we also derive Bell inequalities. Our formulation is strongly based on the use of idempotents that are contained in Clifford algebra. Their counterpart in quantum mechanics is represented by the projection operators that are interpreted as logical statements, following the basic von Neumann results. Using the Clifford algebra we are able to invert such result. According to the results previously obtained by Orlov in 1994, we are able to give proof that quantum mechanics derives from logic. We show that indeterminism and quantum interference have their origin in the logic.

  10. State Transfer Between a Mechanical Oscillator and Microwave Fields in the Quantum Regime

    E-Print Network [OSTI]

    T. A. Palomaki; J. W. Harlow; J. D. Teufel; R. W. Simmonds; K. W. Lehnert

    2012-06-25T23:59:59.000Z

    Recently, macroscopic mechanical oscillators have been coaxed into a regime of quantum behavior, by direct refrigeration [1] or a combination of refrigeration and laser-like cooling [2, 3]. This exciting result has encouraged notions that mechanical oscillators may perform useful functions in the processing of quantum information with superconducting circuits [1, 4-7], either by serving as a quantum memory for the ephemeral state of a microwave field or by providing a quantum interface between otherwise incompatible systems [8, 9]. As yet, the transfer of an itinerant state or propagating mode of a microwave field to and from a mechanical oscillator has not been demonstrated owing to the inability to agilely turn on and off the interaction between microwave electricity and mechanical motion. Here we demonstrate that the state of an itinerant microwave field can be coherently transferred into, stored in, and retrieved from a mechanical oscillator with amplitudes at the single quanta level. Crucially, the time to capture and to retrieve the microwave state is shorter than the quantum state lifetime of the mechanical oscillator. In this quantum regime, the mechanical oscillator can both store and transduce quantum information.

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

    SciTech Connect (OSTI)

    Al-Hashimi, M.H., E-mail: hashimi@itp.unibe.ch [Albert Einstein Center for Fundamental Physics, Institute for Theoretical Physics, Bern University, Sidlerstrasse 5, CH-3012 Bern (Switzerland); Salman, M., E-mail: msalman@qu.edu.qa [Department of Mathematics, Statistics, and Physics, Qatar University, Al Tarfa, Doha 2713 (Qatar); Shalaby, A., E-mail: amshalab@qu.edu.qa [Department of Mathematics, Statistics, and Physics, Qatar University, Al Tarfa, Doha 2713 (Qatar); Physics Department, Faculty of Science, Mansoura University (Egypt); Wiese, U.-J., E-mail: wiese@itp.unibe.ch [Albert Einstein Center for Fundamental Physics, Institute for Theoretical Physics, Bern University, Sidlerstrasse 5, CH-3012 Bern (Switzerland); Center for Theoretical Physics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA (United States)

    2013-10-15T23:59:59.000Z

    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.

  12. A necessary and sufficient condition to play games in quantum mechanical settings

    E-Print Network [OSTI]

    Sahin Kaya Ozdemir; Junichi Shimamura; Nobuyuki Imoto

    2007-03-01T23:59:59.000Z

    Quantum game theory is a multidisciplinary field which combines quantum mechanics with game theory by introducing non-classical resources such as entanglement, quantum operations and quantum measurement. By transferring two-player-two strategy (2x2) dilemma containing classical games into quantum realm, dilemmas can be resolved in quantum pure strategies if entanglement is distributed between the players who use quantum operations. Moreover, players receive the highest sum of payoffs available in the game, which are otherwise impossible in classical pure strategies. Encouraged by the observation of rich dynamics of physical systems with many interacting parties and the power of entanglement in quantum versions of 2x2 games, it became generally accepted that quantum versions can be easily extended to N-player situations by simply allowing N-partite entangled states. In this article, however, we show that this is not generally true because the reproducibility of classical tasks in quantum domain imposes limitations on the type of entanglement and quantum operators. We propose a benchmark for the evaluation of quantum and classical versions of games, and derive the necessary and sufficient conditions for a physical realization. We give examples of entangled states that can and cannot be used, and the characteristics of quantum operators used as strategies.

  13. Cosmological Rotation of Quantum-Mechanical Origin and Anisotropy of the Microwave Background

    E-Print Network [OSTI]

    L. P. Grishchuk

    1993-10-06T23:59:59.000Z

    It is shown that rotational cosmological perturbations can be generated in the early Universe, similarly to gravitational waves. The generating mechanism is quantum-mechanical in its nature, and the created perturbations should now be placed in squeezed vacuum quantum states. The physical conditions under which the phenomenon can occur are formulated. The generated perturbations can contribute to the large-angular-scale anisotropy of the cosmic microwave background radiation. An exact formula is derived for the angular correlation function of the temperature variations caused by the quantum-mechanically generated rotational perturbations. The multipole expansion begins from the dipole component. The comparison with the case of gravitational waves is made.

  14. On the Mechanism of Above Room Temperature Superconductivity and Superfluidity by Relativistic Quantum Mechanics

    E-Print Network [OSTI]

    Reginald B. Little

    2014-03-27T23:59:59.000Z

    A comprehensive theory of superconductivity (SC) and superfluidity (SF) is presented of new types III and IV at temperatures into millions of degrees involving phase transitions of fermions in heat reservoirs to form general relativistic triple quasi-particles of 3 fermions interacting to boson-fermion pairs. Types 0, I, and II SC/SF are deduced from such triples as: thermally dressed, relativistic fermionic vortices; spin coupled, dressed, fermionic vortical pairs (diamagnetic bosons); and spinrevorbitally coupled, dressed fermionic, vortical pairs (ferromagnetic bosons). All known SC, SF and trends in critical temperatures (Tc) are thereby explained. The recently observed SC/SF in nano-graphene systems is explained. The above room temperature SC/SF is predicted and modeled by transformations of intense thermal boson populations of heat reservoirs to relativistic mass, weight, spin and magnetism for further reasoning over compression to electricity, weak phenomena and strong phenomena for connecting general relativism and quantum mechanics.

  15. On the Mechanism of Above Room Temperature Superconductivity and Superfluidity by Relativistic Quantum Mechanics

    E-Print Network [OSTI]

    Reginald B. Little

    2015-04-23T23:59:59.000Z

    A comprehensive theory of superconductivity (SC) and superfluidity (SF) is presented of new types III and IV at temperatures into millions of degrees involving phase transitions of fermions in heat reservoirs to form general relativistic triple quasi-particles of 3 fermions interacting to boson-fermion pairs. Types 0, I, and II SC/SF are deduced from such triples as: thermally dressed, relativistic fermionic vortices; spin coupled, dressed, fermionic vortical pairs (diamagnetic bosons); and spinrevorbitally coupled, dressed fermionic, vortical pairs (ferromagnetic bosons). All known SC, SF and trends in critical temperatures (Tc) are thereby explained. The recently observed SC/SF in nano-graphene systems is explained. The above room temperature SC/SF is predicted and modeled by transformations of intense thermal boson populations of heat reservoirs to relativistic mass, weight, spin and magnetism for further reasoning over compression to electricity, weak phenomena and strong phenomena for connecting general relativism and quantum mechanics.

  16. Quantum Ground State and Single Phonon Control of a Mechanical Resonator

    E-Print Network [OSTI]

    Martinis, John M.

    -limited measurements must then be demonstrated. Here, using conventional cryo- genic refrigeration, we show that we can, eases the stringent temperature requirements, and when combined with quantum optics-based refrigeration conventional cryogenic refrigeration, we show that we can demonstrably cool a mechanical mode to its quantum

  17. A Short-Time Quantum Mechanical Expansion Approach to Vibrational Relaxation Eran Rabani*,

    E-Print Network [OSTI]

    Rabani, Eran

    A Short-Time Quantum Mechanical Expansion Approach to Vibrational Relaxation Eran Rabani*, School" molecule embedded in a "quantum" host is approached from the perspective of a short-time expansion that depend on both position and momentum. A simple ansatz is used to connect the short-time and long

  18. Quantum-mechanical description of Lense-Thirring effect for relativistic scalar particles

    E-Print Network [OSTI]

    Alexander J. Silenko

    2014-08-10T23:59:59.000Z

    Exact expression for the Foldy-Wouthuysen Hamiltonian of scalar particles is used for a quantum-mechanical description of the relativistic Lense-Thirring effect. The exact evolution of the angular momentum operator in the Kerr field approximated by a spatially isotropic metric is found. The quantum-mechanical description of the full Lense-Thirring effect based on the Laplace-Runge-Lenz vector is given in the nonrelativistic and weak-field approximation. Relativistic quantum-mechanical equations for the velocity and acceleration operators are obtained. The equation for the acceleration defines the Coriolis-like and centrifugal-like accelerations and presents the quantum-mechanical description of the frame-dragging effect.

  19. Tungsten-dependent formaldehyde ferredoxin oxidoreductase: Reaction mechanism from quantum chemical calculations

    E-Print Network [OSTI]

    Liao, Rongzhen

    Tungsten-dependent formaldehyde ferredoxin oxidoreductase: Reaction mechanism from quantum chemical theory Enzyme catalysis Formaldehyde ferredoxin oxidoreductase from Pyrococcus furiosus is a tungsten the formaldehyde substrate binds directly to the tungsten ion. WVI =O then performs a nucleophilic attack

  20. Application of quantum theory of electrons to the mechanical and thermal properties of metals 

    E-Print Network [OSTI]

    Peng, Hwan-Wu

    The first successful application of quantum mechanics to the problem of metallic cohesion was made by Wigner and Seitz (1938) They appoximated sodium metal by a number of isolated spheres of equal atomic volume and integrated, ...

  1. Unitary dilation models of Turing machines in quantum mechanics

    SciTech Connect (OSTI)

    Benioff, P. [Environmental Assessment Division, Building 900, Argonne National Laboratory, Argonne, Illinois 60439 (United States)] [Environmental Assessment Division, Building 900, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    1995-05-01T23:59:59.000Z

    A goal of quantum-mechanical models of the computation process is the description of operators that model changes in the information-bearing degrees of freedom. Iteration of the operators should correspond to steps in the computation, and the final state of halting computations should be stable under iteration. The problem is that operators constructed directly from the process description do not have these properties. In general these operators annihilate the halted state. If information-erasing steps are present, there are additional problems. These problems are illustrated in this paper by consideration of operators for two simple one-step processes and two simple Turing machines. In general the operators are not unitary and, if erasing steps are present, they are not even contraction operators. Various methods of extension or dilation to unitary operators are discussed. Here unitary power dilations are considered as a solution to these problems. It is seen that these dilations automatically provide a good solution to the initial- and final-state problems. For processes with erasing steps, recording steps must be included prior to the dilation, but only for the steps that erase information. Hamiltonians for these processes are also discussed. It is noted that {ital H}, described by exp({minus}{ital iH}{Delta})={ital U}{sup {ital T}}, where {ital U}{sup {ital T}} is a unitary step operator for the process and {Delta} a time interval, has complexity problems. These problems and those noted above are avoided here by the use of the Feynman approach to constructing Hamiltonians directly from the unitary power dilations of the model operators. It is seen that the Hamiltonians so constructed have some interesting properties.

  2. On the justification of applying quantum strategies to the Prisoners' Dilemma and mechanism design

    E-Print Network [OSTI]

    Haoyang Wu

    2010-07-08T23:59:59.000Z

    The Prisoners' Dilemma is perhaps the most famous model in the field of game theory. Consequently, it is natural to investigate its quantum version when one considers to apply quantum strategies to game theory. There are two main results in this paper: 1) The well-known Prisoners' Dilemma can be categorized into three types and only the third type is adaptable for quantum strategies. 2) As a reverse problem of game theory, mechanism design provides a better circumstance for quantum strategies than game theory does.

  3. Quantum Statistical Mechanics. I. Decoherence, Wave Function Collapse, and the von Neumann Density Matrix

    E-Print Network [OSTI]

    Phil Attard

    2013-11-25T23:59:59.000Z

    The probability operator is derived from first principles for an equilibrium quantum system. It is also shown that the superposition states collapse into a mixture of states giving the conventional von Neumann trace form for the quantum average. The mechanism for the collapse is found to be quite general: it results from the conservation law for a conserved, exchangeable variable (such as energy) and the entanglement of the total system wave function that necessarily follows. The relevance of the present results to the einselection mechanism for decoherence, to the quantum measurement problem, and to the classical nature of the macroscopic world are discussed.

  4. Supporting Kibble-Zurek Mechanism in Quantum Ising Model through a Trapped Ion

    E-Print Network [OSTI]

    Jin-Ming Cui; Yun-Feng Huang; Zhao Wang; Dong-Yang Cao; Jian Wang; Wei-Min Lv; Yong Lu; Le Luo; Adolfo del Campo; Yong-Jian Han; Chuan-Feng Li; Guang-Can Guo

    2015-05-21T23:59:59.000Z

    Progress in quantum simulation has fostered the research on far-from-equilibrium dynamics. The Kibble-Zurek mechanism is the paradigmatic framework to account for the non adiabatic critical dynamics of a system driven across a phase transition in a finite time. Its study in the quantum regime is hindered by the requisite of ground state cooling. We report the experimental quantum simulation of critical dynamics in the transverse-field Ising model by a set of non-equilibrium processes in the pseudo-momentum space, that can be probed with high accuracy using a single trapped ion. Our results support the validity of the Kibble-Zurek mechanism in the quantum regime and advance the quantum simulation of critical systems far-away from equilibrium.

  5. A Non-Local Reality: Is there a Phase Uncertainty in Quantum Mechanics?

    E-Print Network [OSTI]

    Elizabeth S. Gould; Niayesh Afshordi

    2014-07-15T23:59:59.000Z

    A century after the advent of Quantum Mechanics and General Relativity, both theories enjoy incredible empirical success, constituting the cornerstones of modern physics. Yet, paradoxically, they suffer from deep-rooted, so-far intractable, conflicts. Motivations for violations of the notion of relativistic locality include the Bell's inequalities for hidden variable theories, the cosmological horizon problem, and Lorentz-violating approaches to quantum geometrodynamics, such as Horava-Lifshitz gravity. Here, we explore a recent proposal for a "real ensemble" non-local description of quantum mechanics, in which "particles" can copy each others' observable values AND phases, independent of their spatial separation. We first specify the exact theory, ensuring that it is consistent and has (ordinary) quantum mechanics as a fixed point, where all particles with the same values for a given observable have the same phases. We then study the stability of this fixed point numerically, and analytically, for simple models. We provide evidence that most systems (in our study) are locally stable to small deviations from quantum mechanics, and furthermore, the phase variance per value of the observable, as well as systematic deviations from quantum mechanics, decay as $\\sim$ (Energy$\\times$Time)$^{-2n}$, where $n \\geq 1$. Interestingly, this convergence is controlled by the absolute value of energy (and not energy difference), suggesting a possible connection to gravitational physics. Finally, we discuss different issues related to this theory, as well as potential novel applications for the spectrum of primordial cosmological perturbations and the cosmological constant problem.

  6. Playing games in quantum mechanical settings: A necessary and sufficient condition

    E-Print Network [OSTI]

    Junichi Shimamura; Sahin Kaya Ozdemir; Nobuyuki Imoto

    2005-08-15T23:59:59.000Z

    A number of recent studies have focused on novel features in game theory when the games are played using quantum mechanical toolbox (entanglement, unitary operators, measurement). Researchers have concentrated in two-player-two strategy, 2x2, dilemma containing classical games, and transferred them into quantum realm showing that in quantum pure strategies dilemmas in such games can be resolved if entanglement is distributed between the players armed with quantum operations. Moreover, it became clear that the players receive the highest sum of payoffs available in the game, which are otherwise impossible in classical pure strategies. Encouraged by the observation of rich dynamics of physical systems with many interacting parties and the power of entanglement in quantum versions of 2x2 games, it became generally accepted that quantum versions can be easily extended to N-player situations by simply allowing N-partite entangled states. In this article, however, we show that this is not generally true because the reproducibility of classical tasks in quantum domain imposes limitations on the type of entanglement and quantum operators. We propose a benchmark for the evaluation of quantum and classical versions of games, and derive the necessary and sufficient conditions for a physical realization. We give examples of entangled states that can and cannot be used, and the characteristics of quantum operators used as strategies.

  7. Quantum mechanical aspects of friction and electric resistance in microscopic problems with applications to radiation physics

    E-Print Network [OSTI]

    Ulmer, W

    2015-01-01T23:59:59.000Z

    Friction incorporates the close connection between classical mechanics in irreversible thermodynamics. The translation to a quantum mechanical foundation is not trivial and requires a generalization of the Lagrange function. A change to electromagnetic circuits appears to more adequate, since the electric analogue (Ohms law) is related to scatter of electrons at lattice vibrations.

  8. A note on the Landauer principle in quantum statistical mechanics

    E-Print Network [OSTI]

    Vojkan Jaksic; Claude-Alain Pillet

    2014-05-30T23:59:59.000Z

    The Landauer principle asserts that the energy cost of erasure of one bit of information by the action of a thermal reservoir in equilibrium at temperature T is never less than $kTlog 2$. We discuss Landauer's principle for quantum statistical models describing a finite level quantum system S coupled to an infinitely extended thermal reservoir R. Using Araki's perturbation theory of KMS states and the Avron-Elgart adiabatic theorem we prove, under a natural ergodicity assumption on the joint system S+R, that Landauer's bound saturates for adiabatically switched interactions. The recent work of Reeb and Wolf on the subject is discussed and compared.

  9. n the microcosmos of quantum mechanics, phenomena abound that

    E-Print Network [OSTI]

    Nielsen, Steven O.

    , can appear to behave as a water wave in one instance and as a discrete particle in another. Both. These waves interfere, producing a series of light and dark fringes when projected onto a screen [see point or another.) 86 SCIENTIFIC AMERICAN December 1994 The Duality in Matter and Light In quantum

  10. States in the Hilbert space formulation and in the phase space formulation of quantum mechanics

    SciTech Connect (OSTI)

    Tosiek, J., E-mail: tosiek@p.lodz.pl; Brzykcy, P., E-mail: 800289@edu.p.lodz.pl

    2013-05-15T23:59:59.000Z

    We consider the problem of testing whether a given matrix in the Hilbert space formulation of quantum mechanics or a function considered in the phase space formulation of quantum theory represents a quantum state. We propose several practical criteria for recognising states in these two versions of quantum physics. After minor modifications, they can be applied to check positivity of any operators acting in a Hilbert space or positivity of any functions from an algebra with a ?-product of Weyl type. -- Highlights: ? Methods of testing whether a given matrix represents a quantum state. ? The Stratonovich–Weyl correspondence on an arbitrary symplectic manifold. ? Criteria for checking whether a function on a symplectic space is a Wigner function.

  11. Cosmological Perturbations of Quantum-Mechanical Origin and Anisotropy of the Microwave Background

    E-Print Network [OSTI]

    L. P. Grishchuk

    1993-04-01T23:59:59.000Z

    Cosmological perturbations generated quantum-mechanically (as a particular case, during inflation) possess statistical properties of squeezed quantum states. The power spectra of the perturbations are modulated and the angular distribution of the produced temperature fluctuations of the CMBR is quite specific. An exact formula is derived for the angular correlation function of the temperature fluctuations caused by squeezed gravitational waves. The predicted angular pattern can, in principle, be revealed by the COBE-type observations.

  12. How to check quantum mechanics independently (Reply to arXiv:1505.04293)

    E-Print Network [OSTI]

    Yuri I. Ozhigov

    2015-06-17T23:59:59.000Z

    This is the reply to the paper of Andrei Khrennikov arXiv:1505.04293 in which he expresses dissatisfaction with that the rough data in quantum experiments is not easily available and compares it with the open rough data in genetics. I try to explain why quantum experiments rough data is closed and why it differs radically from the biological. I also tried to answer the more thorny issue: is it possible to check quantum mechanics independently of other humans, e.g. trusting nobody.

  13. Discrete Phase Space: Quantum mechanics and non-singular potential functions

    E-Print Network [OSTI]

    Das, Anadijiban

    2015-01-01T23:59:59.000Z

    The three-dimensional potential equation, motivated by representations of quantum mechanics, is investigated in four different scenarios: (i) In the usual Euclidean space $\\mathbb{E}_{3}$ where the potential is singular but invariant under the continuous inhomogeneous orthogonal group $\\mathcal{I}O(3)$. The invariance under the translation subgroup is compared to the corresponding unitary transformation in the Schr\\"{o}dinger representation of quantum mechanics. This scenario is well known but serves as a reference point for the other scenarios. (ii) Next, the discrete potential equation as a partial difference equation in a three-dimensional lattice space is studied. In this arena the potential is non-singular but invariance under $\\mathcal{I}O(3)$ is broken. This is the usual picture of lattice theories and numerical approximations. (iii) Next we study the six-dimensional continuous phase space. Here a phase space representation of quantum mechanics is utilized. The resulting potential is singular but posse...

  14. Testing Born's Rule in Quantum Mechanics with a Triple Slit Experiment

    E-Print Network [OSTI]

    Urbasi Sinha; Christophe Couteau; Zachari Medendorp; Immo Söllner; Raymond Laflamme; Rafael Sorkin; Gregor Weihs

    2008-11-13T23:59:59.000Z

    In Mod. Phys. Lett. A 9, 3119 (1994), one of us (R.D.S) investigated a formulation of quantum mechanics as a generalized measure theory. Quantum mechanics computes probabilities from the absolute squares of complex amplitudes, and the resulting interference violates the (Kolmogorov) sum rule expressing the additivity of probabilities of mutually exclusive events. However, there is a higher order sum rule that quantum mechanics does obey, involving the probabilities of three mutually exclusive possibilities. We could imagine a yet more general theory by assuming that it violates the next higher sum rule. In this paper, we report results from an ongoing experiment that sets out to test the validity of this second sum rule by measuring the interference patterns produced by three slits and all the possible combinations of those slits being open or closed. We use attenuated laser light combined with single photon counting to confirm the particle character of the measured light.

  15. On a Link between Classical Phenomenological Laws of Gases and Quantum Mechanics

    E-Print Network [OSTI]

    Yarman, Tolga; Korfali, Onder

    2008-01-01T23:59:59.000Z

    In this paper we find a connection between the macroscopic classical laws of gases and the quantum mechanical description of molecules, composing an ideal gas. In such a gas, the motion of each individual molecule can be considered independently on all other molecules, and thus the macroscopic parameters of ideal gas, like pressure P and temperature T, can be introduced as a result of simple averaging over all individual motions of molecules. It is shown that for an ideal gas enclosed in a macroscopic cubic box of volume V, the constant, in the classical law of adiabatic expansion, i.e.PV^5/3=const, can be derived, based on quantum mechanics. Physical implications of the result we disclose are discussed. In any case, our finding proves, seemingly for the first time, a macroscopic manifestation of a quantum mechanical behavior, and this in relation to classical thermodynamics.

  16. On a Link between Classical Phenomenological Laws of Gases and Quantum Mechanics

    E-Print Network [OSTI]

    Tolga Yarman; Alexander Kholmetskii; Onder Korfali

    2008-05-29T23:59:59.000Z

    In this paper we find a connection between the macroscopic classical laws of gases and the quantum mechanical description of molecules, composing an ideal gas. In such a gas, the motion of each individual molecule can be considered independently on all other molecules, and thus the macroscopic parameters of ideal gas, like pressure P and temperature T, can be introduced as a result of simple averaging over all individual motions of molecules. It is shown that for an ideal gas enclosed in a macroscopic cubic box of volume V, the constant, in the classical law of adiabatic expansion, i.e.PV^5/3=const, can be derived, based on quantum mechanics. Physical implications of the result we disclose are discussed. In any case, our finding proves, seemingly for the first time, a macroscopic manifestation of a quantum mechanical behavior, and this in relation to classical thermodynamics.

  17. Quantum Mechanical Corrections to Simulated Shock Hugoniot Temperatures

    SciTech Connect (OSTI)

    Goldman, N; Reed, E; Fried, L E

    2009-07-17T23:59:59.000Z

    The authors present a straightforward method for the inclusion of quantum nuclear vibrational effects in molecular dynamics calculations of shock Hugoniot temperatures. Using a grueneisen equation of state and a quasi-harmonic approximation to the vibrational energies, they derive a simple, post-processing method for calculation of the quantum corrected Hugoniot temperatures. They have used our novel technique on ab initio simulations of both shock compressed water and methane. Our results indicate significantly closer agreement with all available experimental temperature data for these two systems. Our formalism and technique can be easily applied to a number of different shock compressed molecular liquids or covalent solids, and has the potential to decrease the large uncertainties inherent in many experimental Hugoniot temperature measurements of these systems.

  18. Fractal energy carpets in non-Hermitian Hofstadter quantum mechanics

    E-Print Network [OSTI]

    Chernodub, M N

    2015-01-01T23:59:59.000Z

    We study the non-Hermitian Hofstadter dynamics of a quantum particle with biased motion on a square lattice in the background of a magnetic field. We show that in quasi-momentum space the energy spectrum is an overlap of infinitely many inequivalent fractals. The energy levels in each fractal are space-filling curves with Hausdorff dimension 2. The band structure of the spectrum is similar to a fractal spider net in contrast to the Hofstadter butterfly for unbiased motion.

  19. Generalized contexts and consistent histories in quantum mechanics

    SciTech Connect (OSTI)

    Losada, Marcelo [Instituto de Física Rosario, Pellegrini 250, 2000 Rosario (Argentina); Laura, Roberto, E-mail: rlaura@fceia.unr.edu.ar [Facultad de Ciencias Exactas, Ingeniería y Agrimensura, Pellegrini 250, 2000 Rosario (Argentina); Instituto de Física Rosario, Pellegrini 250, 2000 Rosario (Argentina)

    2014-05-15T23:59:59.000Z

    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.

  20. Modelling Quantum Mechanics by the Quantumlike Description of the Electric Signal Propagation in Transmission Lines

    E-Print Network [OSTI]

    R. Fedele; M. A. Man'ko; V. I. Man'ko; V. G. Vaccaro

    2002-07-30T23:59:59.000Z

    It is shown that the transmission line technology can be suitably used for simulating quantum mechanics. Using manageable and at the same time non-expensive technology, several quantum mechanical problems can be simulated for significant tutorial purposes. The electric signal envelope propagation through the line is governed by a Schrodinger-like equation for a complex function, representing the low-frequency component of the signal, In this preliminary analysis, we consider two classical examples, i.e. the Frank-Condon principle and the Ramsauer effect.

  1. A closed formula for the barrier transmission coefficient in quaternionic quantum mechanics

    SciTech Connect (OSTI)

    De Leo, Stefano; Leonardi, Vinicius; Pereira, Kenia [Department of Applied Mathematics, State University of Campinas, SP 13083-970, Campinas (Brazil); Ducati, Gisele [CMCC, Federal University of ABC, SP 09210-170, Santo Andre (Brazil)

    2010-11-15T23:59:59.000Z

    In this paper, we analyze, by using a matrix approach, the dynamics of a nonrelativistic particle in presence of a quaternionic potential barrier. The matrix method used to solve the quaternionic Schroedinger equation allows us to obtain a closed formula for the transmission coefficient. Up to now, in quaternionic quantum mechanics, almost every discussion on the dynamics of nonrelativistic particle was motivated by or evolved from numerical studies. A closed formula for the transmission coefficient stimulates an analysis of qualitative differences between complex and quaternionic quantum mechanics and by using the stationary phase method, gives the possibility to discuss transmission times.

  2. A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method

    E-Print Network [OSTI]

    Miller, William H.

    A novel discrete variable representation for quantum mechanical reactive scattering via the S. Phys. 88, 6233 ( 1988) ] for quantum reactive scattering. (It can also be readily used for quantum. INTRODUCTION The last three to four years have seen a "great leap for- ward" in the ability to carry out

  3. Quantum Mechanics with a Momentum-Space Artificial Magnetic Field

    E-Print Network [OSTI]

    Hannah M. Price; Tomoki Ozawa; Iacopo Carusotto

    2014-11-19T23:59:59.000Z

    The Berry curvature is a geometrical property of an energy band which acts as a momentum space magnetic field in the effective Hamiltonian describing single-particle quantum dynamics. We show how this perspective may be exploited to study systems directly relevant to ultracold gases and photonics. Given the exchanged roles of momentum and position, we demonstrate that the global topology of momentum space is crucially important. We propose an experiment to study the Harper-Hofstadter Hamiltonian with a harmonic trap that will illustrate the advantages of this approach and that will also constitute the first realization of magnetism on a torus.

  4. Optomechanically-induced-transparency cooling of massive mechanical resonators to the quantum ground state

    E-Print Network [OSTI]

    Liu, Yong-Chun; Luan, Xingsheng; Wong, Chee Wei

    2015-01-01T23:59:59.000Z

    Ground state cooling of massive mechanical objects remains a difficult task restricted by the unresolved mechanical sidebands. We propose an optomechanically-induced-transparency cooling scheme to achieve ground state cooling of mechanical motion without the resolved sideband condition in a pure optomechanical system with two mechanical modes coupled to the same optical cavity mode. We show that ground state cooling is achievable for sideband resolution $\\omega_{m}/\\kappa$ as low as 0.003. This provides a new route for quantum manipulation of massive macroscopic devices and high-precision measurements.

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

    E-Print Network [OSTI]

    Zhang, Yiteng; Kais, Sabre

    2015-01-01T23:59:59.000Z

    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 o...

  6. Developing and Researching PhET simulations for Teaching Quantum Mechanics S. B. McKagan,1

    E-Print Network [OSTI]

    Colorado at Boulder, University of

    (PhET) Project, known for its interactive computer simulations for teaching and learning physics, now includes 18 simulations on quantum mechanics designed to improve learning of this difficult subject. OurDeveloping and Researching PhET simulations for Teaching Quantum Mechanics S. B. McKagan,1 K. K

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

    SciTech Connect (OSTI)

    Gray, S.K. [Argonne National Laboratory, IL (United States)

    1993-12-01T23:59:59.000Z

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

  8. Branch dependence in the "consistent histories" approach to quantum mechanics

    E-Print Network [OSTI]

    Thomas Müller

    2006-11-12T23:59:59.000Z

    In the consistent histories formalism one specifies a family of histories as an exhaustive set of pairwise exclusive descriptions of the dynamics of a quantum system. We define branching families of histories, which strike a middle ground between the two available mathematically precise definitions of families of histories, viz., product families and Isham's history projector operator formalism. The former are too narrow for applications, and the latter's generality comes at a certain cost, barring an intuitive reading of the ``histories''. Branching families retain the intuitiveness of product families, they allow for the interpretation of a history's weight as a probability, and they allow one to distinguish two kinds of coarse-graining, leading to reconsidering the motivation for the consistency condition.

  9. Philosophy of mind and the problem of free will in the light of quantum mechanics

    E-Print Network [OSTI]

    Henry P. Stapp

    2008-05-01T23:59:59.000Z

    Defects occasioned by the advent of quantum mechanics are described in detail of recent arguments by John Searle and by Jaegwon Kim pertaining to the question of the complete reducibility to the physical of the apparent capacity of a person's conscious thoughts to affect the behaviour of that person's physically described brain.

  10. Correlation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical Chemical Concepts

    E-Print Network [OSTI]

    Goddard III, William A.

    crossing in reactions still lags far behind. Theoretical approaches to extracting the underlying chemicalCorrelation Analysis of Chemical Bonds (CACB) II: Quantum Mechanical Operators for Classical of the statistical covariance of the previous operator. Here the bonds correlation relates to bond exchange processes

  11. Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations

    E-Print Network [OSTI]

    Liao, Rongzhen

    Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations Rong hydratase is a tungsten-dependent enzyme that cata- lyzes the nonredox hydration of acetylene metalloenzyme cluster approach Tungsten is the heaviest metal in biology and plays prominent roles in carbon

  12. Philosophy of Mind and the Problem of FreeWill in the Light of Quantum Mechanics.

    SciTech Connect (OSTI)

    Stapp, Henry; Stapp, Henry P

    2008-04-01T23:59:59.000Z

    Arguments pertaining to the mind-brain connection and to the physical effectiveness of our conscious choices have been presented in two recent books, one by John Searle, the other by Jaegwon Kim. These arguments are examined, and it is argued that the difficulties encountered arise from a defective understanding and application of a pertinent part of contemporary science, namely quantum mechanics.

  13. 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)

    2006-08-15T23:59:59.000Z

    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.

  14. WKB and MAF Quantization Rules for Spatially Confined Quantum Mechanical Systems

    E-Print Network [OSTI]

    A. Sinha; R. Roychoudhury

    1999-10-15T23:59:59.000Z

    A formalism is developed to obtain the energy eigenvalues of spatially confined quantum mechanical systems in the framework of The usual WKB and MAF methods. The technique is applied to three different cases,viz one dimensional Harmonic Oscillators,Quartic Oscillators and a boxed-in charged particle in electric field.

  15. Beyond the Stalemate: Conscious MInd-Body - Quantum Mechanics - Free Will - Possible Panpsychism - Possible Interpretation of Quantum Enigma

    E-Print Network [OSTI]

    Kauffman, Stuart

    2014-01-01T23:59:59.000Z

    I wish to discuss a large, interwoven set of topics pointed at in the title above. Much of what I say is highly speculative, some is testable, some is, at present, surely not. It is, I hope, useful, to set these ideas forth for our consideration. What I shall say assumes quantum measurement is real, and that Bohm's interpretation of Quantum Mechanics is not true. The Stalemate: In our contemporary neurobiology and much of the philosophy of mind post Descartes we are classical physics machines and either mindless, or mind is at best epiphenomenal and can have no consequences for the physical world. The first main point of this paper is that we are not forced to this conclusion, but must give up total reliance on classical physics.

  16. Quantum mechanics in phase space: First order comparison between the Wigner and the Fermi function

    E-Print Network [OSTI]

    G. Benenti; G. Strini

    2009-09-08T23:59:59.000Z

    The Fermi g_F(x,p) function provides a phase space description of quantum mechanics conceptually different from that based on the the Wigner function W(x,p). In this paper, we show that for a peaked wave packet the g_F(x,p)=0 curve approximately corresponds to a phase space contour level of the Wigner function and provides a satisfactory description of the wave packet's size and shape. Our results show that the Fermi function is an interesting tool to investigate quantum fluctuations in the semiclassical regime.

  17. Graphs whose normalized Laplacian matrices are separable as density matrices in quantum mechanics

    E-Print Network [OSTI]

    Chai Wah Wu

    2014-07-23T23:59:59.000Z

    Recently normalized Laplacian matrices of graphs are studied as density matrices in quantum mechanics. Separability and entanglement of density matrices are important properties as they determine the nonclassical behavior in quantum systems. In this note we look at the graphs whose normalized Laplacian matrices are separable or entangled. In particular, we show that the number of such graphs is related to the number of 0-1 matrices that are line sum symmetric and to the number of graphs with at least one vertex of degree 1.

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

    E-Print Network [OSTI]

    Yiteng Zhang; Gennady P. Berman; Sabre Kais

    2015-03-23T23:59:59.000Z

    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.

  19. Vacuum fluctuations the clue for a realistic interpretation of quantum mechanics

    E-Print Network [OSTI]

    Emilio Santos

    2012-08-22T23:59:59.000Z

    Arguments are gived for the plausibility that quantum mechanics is a stochastic theory and that many quantum phenomena derive from the existence of a real noise consisting of vacuum fluctuations of all fundamental fields existing in nature. Planck's constant appears as the parameter fixing the scale of the fluctuations. Hints for an intuitive explanation are offered for some typical quantum features, like the uncertainty principle or the particle behaviour of fields. It is proposed that the recent discovery of dark energy in the universe is an argument for the reality of the vacuum fluctuations. A study is made of the compatibility of the model with the results of performed tests of Bell\\'{}s inequalities.

  20. Orthogonal-state-based cryptography in quantum mechanics and local post-quantum theories

    E-Print Network [OSTI]

    S. Aravinda; Anindita Banerjee; Anirban Pathak; R. Srikanth

    2015-03-16T23:59:59.000Z

    We introduce the concept of cryptographic reduction, in analogy with a similar concept in computational complexity theory. In this framework, class $A$ of crypto-protocols reduces to protocol class $B$ in a scenario $X$, if for every instance $a$ of $A$, there is an instance $b$ of $B$ and a secure transformation $X$ that reproduces $a$ given $b$, such that the security of $b$ guarantees the security of $a$. Here we employ this reductive framework to study the relationship between security in quantum key distribution (QKD) and quantum secure direct communication (QSDC). We show that replacing the streaming of independent qubits in a QKD scheme by block encoding and transmission (permuting the order of particles block by block) of qubits, we can construct a QSDC scheme. This forms the basis for the \\textit{block reduction} from a QSDC class of protocols to a QKD class of protocols, whereby if the latter is secure, then so is the former. Conversely, given a secure QSDC protocol, we can of course construct a secure QKD scheme by transmitting a random key as the direct message. Then the QKD class of protocols is secure, assuming the security of the QSDC class which it is built from. We refer to this method of deduction of security for this class of QKD protocols, as \\textit{key reduction}. Finally, we propose an orthogonal-state-based deterministic key distribution (KD) protocol which is secure in some local post-quantum theories. Its security arises neither from geographic splitting of a code state nor from Heisenberg uncertainty, but from post-measurement disturbance.

  1. Process, System, Causality, and Quantum Mechanics, A Psychoanalysis of Animal Faith

    E-Print Network [OSTI]

    H. Pierre Noyes; Tom Etter

    1998-08-06T23:59:59.000Z

    We shall argue in this paper that a central piece of modern physics does not really belong to physics at all but to elementary probability theory. Given a joint probability distribution J on a set of random variables containing x and y, define a link between x and y to be the condition x=y on J. Define the {\\it state} D of a link x=y as the joint probability distribution matrix on x and y without the link. The two core laws of quantum mechanics are the Born probability rule, and the unitary dynamical law whose best known form is the Schrodinger's equation. Von Neumann formulated these two laws in the language of Hilbert space as prob(P) = trace(PD) and D'T = TD respectively, where P is a projection, D and D' are (von Neumann) density matrices, and T is a unitary transformation. We'll see that if we regard link states as density matrices, the algebraic forms of these two core laws occur as completely general theorems about links. When we extend probability theory by allowing cases to count negatively, we find that the Hilbert space framework of quantum mechanics proper emerges from the assumption that all D's are symmetrical in rows and columns. On the other hand, Markovian systems emerge when we assume that one of every linked variable pair has a uniform probability distribution. By representing quantum and Markovian structure in this way, we see clearly both how they differ, and also how they can coexist in natural harmony with each other, as they must in quantum measurement, which we'll examine in some detail. Looking beyond quantum mechanics, we see how both structures have their special places in a much larger continuum of formal systems that we have yet to look for in nature.

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

    SciTech Connect (OSTI)

    Merz, K. M.

    2004-07-19T23:59:59.000Z

    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. Free-fall in a uniform gravitational field in non-commutative quantum mechanics

    E-Print Network [OSTI]

    K. H. C. Castello-Branco; A. G. Martins

    2011-05-23T23:59:59.000Z

    We study the free-fall of a quantum particle in the context of noncommutative quantum mechanics (NCQM). Assuming noncommutativity of the canonical type between the coordinates of a two-dimensional configuration space, we consider a neutral particle trapped in a gravitational well and exactly solve the energy eigenvalue problem. By resorting to experimental data from the GRANIT experiment, in which the first energy levels of freely falling quantum ultracold neutrons were determined, we impose an upper-bound on the noncommutativity parameter. We also investigate the time of flight of a quantum particle moving in a uniform gravitational field in NCQM. This is related to the weak equivalence principle. As we consider stationary, energy eigenstates, i.e., delocalized states, the time of flight must be measured by a quantum clock, suitably coupled to the particle. By considering the clock as a small perturbation, we solve the (stationary) scattering problem associated and show that the time of flight is equal to the classical result, when the measurement is made far from the turning point. This result is interpreted as an extension of the equivalence principle to the realm of NCQM.

  4. Free-fall in a uniform gravitational field in noncommutative quantum mechanics

    SciTech Connect (OSTI)

    Castello-Branco, K. H. C. [Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, Av. Trabalhador Sao-Carlense, 400, Sao Carlos, Sao Paulo 13560-970 (Brazil); Martins, A. G. [Departamento de Ciencias Naturais, Universidade do Estado do Para, Av. Djalma Dutra, s/n, Belem, Para 66113-200 (Brazil)

    2010-10-15T23:59:59.000Z

    We study the free-fall of a quantum particle in the context of noncommutative quantum mechanics (NCQM). Assuming noncommutativity of the canonical type between the coordinates of a two-dimensional configuration space, we consider a neutral particle trapped in a gravitational well and exactly solve the energy eigenvalue problem. By resorting to experimental data from the GRANIT experiment, in which the first energy levels of freely falling quantum ultracold neutrons were determined, we impose an upper-bound on the noncommutativity parameter. We also investigate the time of flight of a quantum particle moving in a uniform gravitational field in NCQM. This is related to the weak equivalence principle. As we consider stationary, energy eigenstates, i.e., delocalized states, the time of flight must be measured by a quantum clock, suitably coupled to the particle. By considering the clock as a small perturbation, we solve the (stationary) scattering problem associated and show that the time of flight is equal to the classical result, when the measurement is made far from the turning point. This result is interpreted as an extension of the equivalence principle to the realm of NCQM.

  5. Classical limits of quantum mechanics on a non-commutative configuration space

    SciTech Connect (OSTI)

    Benatti, Fabio [Department of Physics, University of Trieste and INFN, Sezione di Trieste, Strada Costiera 11, I-34051 Trieste (Italy)] [Department of Physics, University of Trieste and INFN, Sezione di Trieste, Strada Costiera 11, I-34051 Trieste (Italy); Gouba, Laure [The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste (Italy)] [The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, I-34151 Trieste (Italy)

    2013-06-15T23:59:59.000Z

    We consider a model of non-commutative quantum mechanics given by two harmonic oscillators over a non-commutative two dimensional configuration space. We study possible ways of removing the non-commutativity based on the classical limit context known as anti-Wick quantization. We show that removal of non-commutativity from the configuration space and from the canonical operators is not commuting operation.

  6. Noncommutative Unification of General Relativity with Quantum Mechanics and Canonical Gravity Quantization

    E-Print Network [OSTI]

    M. Heller; W. Sasin

    2000-01-24T23:59:59.000Z

    The groupoid approach to noncommutative unification of general relativity with quantum mechanics is compared with the canonical gravity quantization. It is shown that by restricting the corresponding noncommutative algebra to its (commutative) subalgebra, which determines the space-time slicing, an algebraic counterpart of superspace (space of 3-metrics) can be obtained. It turns out that when this space-time slicing emerges the universe is already in its commutative regime. We explore the consequences of this result.

  7. A quantum mechanical scheme to reduce radiation damage in electron microscopy

    E-Print Network [OSTI]

    Okamoto, Hiroshi; Fink, Hans-Werner

    2015-01-01T23:59:59.000Z

    We show that radiation damage to unstained biological specimens is not an intractable problem in electron microscopy. When a structural hypothesis of a specimen is available, quantum mechanical principles allow us to verify the hypothesis with a very low electron dose. Realization of such a concept requires precise control of the electron wave front. Based on a diffractive electron optical implementation, we demonstrate the feasibility of this new method by both experimental and numerical investigations.

  8. A quantum mechanical scheme to reduce radiation damage in electron microscopy

    E-Print Network [OSTI]

    Hiroshi Okamoto; Tatiana Latychevskaia; Hans-Werner Fink

    2015-06-24T23:59:59.000Z

    We show that radiation damage to unstained biological specimens is not an intractable problem in electron microscopy. When a structural hypothesis of a specimen is available, quantum mechanical principles allow us to verify the hypothesis with a very low electron dose. Realization of such a concept requires precise control of the electron wave front. Based on a diffractive electron optical implementation, we demonstrate the feasibility of this new method by both experimental and numerical investigations.

  9. Inelastic neutron scattering, Raman and DFT investigations of...

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

    Inelastic neutron scattering, Raman and DFT investigations of the adsorption of phenanthrenequinone on onion-like carbon Daniela M. Anjos a , Alexander I. Kolesnikov a , Zili Wu a...

  10. approximate dft method: Topics by E-print Network

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

    method for the calculation of the electronic in the success of DFT The optimization of new functionals depends on two factors: the functional form must of the...

  11. Quantum corrected non-thermal radiation spectrum from the tunnelling mechanism

    E-Print Network [OSTI]

    Subenoy Chakraborty; Subhajit Saha; Christian Corda

    2015-05-28T23:59:59.000Z

    Tunnelling mechanism is today considered a popular and widely used method in describing Hawking radiation. However, in relation to black hole (BH) emission, this mechanism is mostly used to obtain the Hawking temperature by comparing the probability of emission of an outgoing particle with the Boltzmann factor. On the other hand, Banerjee and Majhi reformulated the tunnelling framework deriving a black body spectrum through the density matrix for the outgoing modes for both the Bose-Einstein distribution and the Fermi-Dirac distribution. In contrast, Parikh and Wilczek introduced a correction term performing an exact calculation of the action for a tunnelling spherically symmetric particle and, as a result, the probability of emission of an outgoing particle corresponds to a non-strictly thermal radiation spectrum. Recently, one of us (C. Corda) introduced a BH effective state and was able to obtain a non-strictly black body spectrum from the tunnelling mechanism corresponding to the probability of emission of an outgoing particle found by Parikh and Wilczek. The present work introduces the quantum corrected effective temperature and the corresponding quantum corrected effective metric is written using Hawking's periodicity arguments. Thus, we obtain further corrections to the non-strictly thermal BH radiation spectrum as the final distributions take into account both the BH dynamical geometry during the emission of the particle and the quantum corrections to the semiclassical Hawking temperature.

  12. An ultra-low dissipation micro-oscillator for quantum opto-mechanics

    E-Print Network [OSTI]

    E. Serra; A. Borrielli; F. S. Cataliotti; F. Marin; F. Marino; A. Pontin; G. A. Prodi; M. Bonaldi

    2012-08-30T23:59:59.000Z

    Generating non-classical states of light by opto-mechanical coupling depends critically on the mechanical and optical properties of micro-oscillators and on the minimization of thermal noise. We present an oscillating micro-mirror with a mechanical quality factor Q = 2.6x10^6 at cryogenic temperature and a Finesse of 65000, obtained thanks to an innovative approach to the design and the control of mechanical dissipation. Already at 4 K with an input laser power of 2 mW, the radiation-pressure quantum fluctuations become the main noise source, overcoming thermal noise. This feature makes our devices particularly suitable for the production of pondero-motive squeezing.

  13. Emission mechanisms of bulk GaN and InGaN quantum wells prepared by lateral epitaxial overgrowth

    E-Print Network [OSTI]

    Bowers, John

    Emission mechanisms of bulk GaN and InGaN quantum wells prepared by lateral epitaxial overgrowth S for publication 5 January 1999 The emission mechanisms of bulk GaN and InGaN quantum wells QWs were studied suggest that TDs simply reduce the net volume of light-emitting area. This effect is less pronounced in InGaN

  14. High-sensitivity optical monitoring of a micro-mechanical resonator with a quantum-limited optomechanical sensor

    E-Print Network [OSTI]

    O. Arcizet; P. -F. Cohadon; T. Briant; M. Pinard; A. Heidmann; J. -M. Mackowski; C. Michel; L. Pinard; O. Francais; L. Rousseau

    2006-05-19T23:59:59.000Z

    We experimentally demonstrate the high-sensitivity optical monitoring of a micro-mechanical resonator and its cooling by active control. Coating a low-loss mirror upon the resonator, we have built an optomechanical sensor based on a very high-finesse cavity (30000). We have measured the thermal noise of the resonator with a quantum-limited sensitivity at the 10^-19 m/rootHz level, and cooled the resonator down to 5K by a cold-damping technique. Applications of our setup range from quantum optics experiments to the experimental demonstration of the quantum ground state of a macroscopic mechanical resonator.

  15. Computer simulations of local anesthetic mechanisms: Quantum chemical investigation of procaine

    SciTech Connect (OSTI)

    Smith, Jeremy C [ORNL; Bondar, A.N. [University of California, Irvine; Suhai, Sandor [German Cancer Research Center, Heidelberg; Frangopol, P.T. [Institute of Atomic Physics, Bucharest Roumania

    2007-02-01T23:59:59.000Z

    A description at the atomic level of detail of the interaction between local anesthetics, lipid membranes and membrane proteins, is essential for understanding the mechanism of local anesthesia. The importance of performing computer simulations to decipher the mechanism of local anesthesia is discussed here in the context of the current status of understanding of the local anesthetics action. As a first step towards accurate simulations of the interaction between local anesthetics, proteins, lipid and water molecules, here we use quantum mechanical methods to assess the charge distribution and structural properties of procaine in the presence and in the absence of water molecules. The calculations indicate that, in the absence of hydrogen-bonding water molecules, protonated procaine strongly prefers a compact structure enabled by intramolecular hydrogen bonding. In the presence of water molecules the torsional energy pro?le of procaine is modified, and hydrogen bonding to water molecules is favored relative to intra-molecular hydrogen bonding.

  16. Non-commutative Quantum Mechanics in Three Dimensions and Rotational Symmetry

    E-Print Network [OSTI]

    Debabrata Sinha; Biswajit Chakraborty; Frederik G Scholtz

    2011-08-12T23:59:59.000Z

    We generalize the formulation of non-commutative quantum mechanics to three dimensional non-commutative space. Particular attention is paid to the identification of the quantum Hilbert space in which the physical states of the system are to be represented, the construction of the representation of the rotation group on this space, the deformation of the Leibnitz rule accompanying this representation and the implied necessity of deforming the co-product to restore the rotation symmetry automorphism. This also implies the breaking of rotational invariance on the level of the Schroedinger action and equation as well as the Hamiltonian, even for rotational invariant potentials. For rotational invariant potentials the symmetry breaking results purely from the deformation in the sense that the commutator of the Hamiltonian and angular momentum is proportional to the deformation.

  17. Abstract. We present a method to treat the solvent ef-ficiently in hybrid quantum mechanical/molecular me-

    E-Print Network [OSTI]

    Dinner, Aaron

    Abstract. We present a method to treat the solvent ef- ficiently in hybrid quantum mechanical, the central reactive region is treated quan- tum mechanically to allow key bonds to be made and broken, while the surrounding non-reactive region is treated classically to make the calculations computa- tionally feasible

  18. On the Irreps of the N-Extended Supersymmetric Quantum Mechanics and Their Fusion Graphs

    E-Print Network [OSTI]

    Francesco Toppan

    2006-12-27T23:59:59.000Z

    In this talk we review the classification of the irreducible representations of the algebra of the N-extended one-dimensional supersymmetric quantum mechanics presented in hep-th/0511274. We answer some issues raised in hep-th/0611060, proving the agreement of the results here contained with those in hep-th/0511274. We further show that the fusion algebra of the 1D N-extended supersymmetric vacua introduced in hep-th/0511274 admits a graphical presentation. The N=2 graphs are here explicitly presented for the first time.

  19. Quantum mechanics forbids an initial or final singularity in a closed FRW universe

    E-Print Network [OSTI]

    T. R. Mongan

    1999-03-07T23:59:59.000Z

    The existence of singularities in a closed FRW universe depends on the assumption that general relativity is valid for distances less than the Planck length. However, stationary state wave functions of the Schrodinger equation for a closed radiation-dominated FRW universe derived by Elbaz et al (General Relativity and Gravitation 29, 481, 1997) are zero at zero radius of curvature. Thus, even if general relativity is assumed valid at distances less than the Planck length, quantum mechanics seems to forbid singularities in a closed FRW universe.

  20. Noncommutative quantum mechanics of simple matter systems interacting with circularly polarized gravitational waves

    E-Print Network [OSTI]

    Sunandan Gangopadhyay; Anirban Saha; Swarup Saha

    2014-09-11T23:59:59.000Z

    The response of a test particle, both for the free case and under the harmonic oscillator potential, to circularly polarized gravitational waves is investigated in a noncommutative quantum mechanical setting. The system is quantized following the prescription in \\cite{ncgw1}. Standard algebraic techniques are then employed to solve the Hamiltonian of the system. The solutions, in both cases, show signatures of the coordinate noncommutativity. In the harmonic oscillator case, this signature plays a key role in altering the resonance point and the oscillation frequency of the system.

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

    SciTech Connect (OSTI)

    Makrlik, Emanuel [Czech University of Life Sciences, Prague, Kamy´cká; Toman, Petr [Institute of Macromolecular Chemistry, Prague; Vanura, Petr [Institute of Chemical Technology, Prague, Czech Republic; Moyer, Bruce A [ORNL

    2013-01-01T23:59:59.000Z

    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.

  2. Phase Space Quantum Mechanics on the Anti-De Sitter Spacetime and its Poincaré Contraction

    E-Print Network [OSTI]

    A. M. El Gradechi; S. De Bièvre

    1992-10-26T23:59:59.000Z

    In this work we propose an alternative description of the quantum mechanics of a massive and spinning free particle in anti-de~Sitter spacetime, using a phase space rather than a spacetime representation. The regularizing character of the curvature appears clearly in connection with a notion of localization in phase space which is shown to disappear in the zero curvature limit. We show in particular how the anti-de~Sitter optimally localized (coherent) states contract to plane waves as the curvature goes to zero. In the first part we give a detailed description of the classical theory {\\it \\a la Souriau\\/}. This serves as a basis for the quantum theory which is constructed in the second part using methods of geometric quantization. The invariant positive K\\"ahler polarization that selects the anti-de~Sitter quantum elementary system is shown to have as zero curvature limit the Poincar\\'e polarization which is no longer K\\"ahler. This phenomenon is then related to the disappearance of the notion of localization in the zero curvature limit.

  3. Statistical mechanics of Coulomb gases as quantum theory on Riemann surfaces

    SciTech Connect (OSTI)

    Gulden, T.; Janas, M.; Koroteev, P.; Kamenev, A., E-mail: kamenev@physics.umn.edu [University of Minnesota, Department of Physics (United States)

    2013-09-15T23:59:59.000Z

    Statistical mechanics of a 1D multivalent Coulomb gas can be mapped onto non-Hermitian quantum mechanics. We use this example to develop the instanton calculus on Riemann surfaces. Borrowing from the formalism developed in the context of the Seiberg-Witten duality, we treat momentum and coordinate as complex variables. Constant-energy manifolds are given by Riemann surfaces of genus g {>=} 1. The actions along principal cycles on these surfaces obey the ordinary differential equation in the moduli space of the Riemann surface known as the Picard-Fuchs equation. We derive and solve the Picard-Fuchs equations for Coulomb gases of various charge content. Analysis of monodromies of these solutions around their singular points yields semiclassical spectra as well as instanton effects such as the Bloch bandwidth. Both are shown to be in perfect agreement with numerical simulations.

  4. Additional degrees of freedom associated with position measurements in non-commutative quantum mechanics

    E-Print Network [OSTI]

    CM Rohwer; FG Scholtz

    2012-06-06T23:59:59.000Z

    In this thesis we shall demonstrate that a measurement of position alone in non-commutative space cannot yield complete information about the quantum state of a particle. Indeed, the formalism used entails a description that is non-local in that it requires all orders of positional derivatives through the star product that is used ubiquitously to map operator multiplication onto function multiplication in non-commutative systems. It will be shown that there exist several equivalent local descriptions, which are arrived at via the introduction of additional degrees of freedom. Consequently non-commutative quantum mechanical position measurements necessarily confront us with some additional structure which is necessary to specify quantum states completely. The remainder of the thesis, will involve investigations into the physical interpretation of these additional degrees of freedom. For one particular local formulation, the corresponding classical theory will be used to demonstrate that the concept of extended, structured objects emerges quite naturally and unavoidably there. This description will be shown to be equivalent to one describing a two-charge harmonically interacting composite in a strong magnetic field found by Susskind. It will be argued that these notions also extend naturally to the quantum level, and constraints will be shown to arise there. A further local formulation will be introduced, with an interpretation in terms of objects located at a point with a certain angular momentum about that point. This again enforces the idea of particles that are not point-like. Both local descriptions make explicit the additional structure which is encoded more subtly in the non-local description. Additional degrees of freedom introduced by local descriptions may also be thought of as gauge degrees of freedom in a gauge-invariant formulation of the theory.

  5. The Extended Bloch Representation of Quantum Mechanics. Explaining Superposition, Interference and Entanglement

    E-Print Network [OSTI]

    Diederik Aerts; Massimiliano Sassoli de Bianchi

    2015-04-19T23:59:59.000Z

    The extended Bloch representation of quantum mechanics was recently derived to offer a (hidden-measurement) solution to the measurement problem. In this article we use it to investigate the geometry of superposition and entangled states, explaining the interference effects, and the entanglement correlations, in terms of the different orientations that a state-vector can take within the generalized Bloch sphere. We also introduce a tensorial determination of the generators of SU(N), particularly suitable to describe multipartite systems, from the viewpoint of the sub-entities. We then use it to show that non-product states admit a general description in which the sub-entities can always remain in well-defined states, even when they are entangled. Therefore, the completed version of quantum mechanics provided by the extended Bloch representation, in which the density operators are also representative of pure states, allows to solve not only the well-known measurement problem, but also the lesser-known entanglement problem. This because we no longer need to give up the general physical principle saying that a composite entity exists, and therefore is in a pure state, if and only if its components also exist, and therefore are in well-defined pure states.

  6. Vacuum Fluctuation (1): the Same Basis of the Relativity and the Quantum Mechanics

    E-Print Network [OSTI]

    Xing-Hao Ye

    2007-11-09T23:59:59.000Z

    The aim of this paper is to reveal the deep relationship between matter and vacuum, and to seek for the same physical basis of the relativity and the quantum mechanics. In doing this, three postulates of vacuum fluctuation are proposed first, the basic premises of the relativity and the quantum mechanics including the velocity limit, the energy-frequency relation and the de Broglie wavelength expression of any matter particles are deduced then. As applications, the idea is used to analyze the Compton effect and the electron-positron annihilation. It is found that the calculation becomes simple, and the physical meaning gets clear. The simplicity comes from the power of the three postulates. To illustrate this, the basic conclusions of the special theory of relativity such as the relations of mass-velocity, mass-energy, energy-momentum, time dilation and length contraction are further deduced. In addition, the significance of the investigation of vacuum fluctuation in the unification of the physical theories is pointed out.

  7. Spin Matrix Theory: A quantum mechanical model of the AdS/CFT correspondence

    E-Print Network [OSTI]

    Troels Harmark; Marta Orselli

    2014-10-31T23:59:59.000Z

    We introduce a new quantum mechanical theory called Spin Matrix theory (SMT). The theory is interacting with a single coupling constant g and is based on a Hilbert space of harmonic oscillators with a spin index taking values in a Lie (super)algebra representation as well as matrix indices for the adjoint representation of U(N). We show that SMT describes N=4 super-Yang-Mills theory (SYM) near zero-temperature critical points in the grand canonical phase diagram. Equivalently, SMT arises from non-relativistic limits of N=4 SYM. Even though SMT is a non-relativistic quantum mechanical theory it contains a variety of phases mimicking the AdS/CFT correspondence. Moreover, the infinite g limit of SMT can be mapped to the supersymmetric sector of string theory on AdS_5 x S^5. We study SU(2) SMT in detail. At large N and low temperatures it is a theory of spin chains that for small g resembles planar gauge theory and for large g a non-relativistic string theory. When raising the temperature a partial deconfinement transition occurs due to finite-N effects. For sufficiently high temperatures the partially deconfined phase has a classical regime. We find a matrix model description of this regime at any coupling g. Setting g=0 it is a theory of N^2+1 harmonic oscillators while for large g it becomes 2N harmonic oscillators.

  8. Quantum mechanical approaches to in silico enzyme characterization and drug design

    SciTech Connect (OSTI)

    Nilmeier, J P; Fattebert, J L; Jacobson, M P; Kalyanaraman, C

    2012-01-17T23:59:59.000Z

    The astonishing, exponentially increasing rates of genome sequencing has led to one of the most significant challenges for the biological and computational sciences in the 21st century: assigning the likely functions of the encoded proteins. Enzymes represent a particular challenge, and a critical one, because the universe of enzymes is likely to contain many novel functions that may be useful for synthetic biology, or as drug targets. Current approaches to protein annotation are largely based on bioinformatics. At the simplest level, this annotation involves transferring the annotations of characterized enzymes to related sequences. In practice, however, there is no simple, sequence based criterion for transferring annotations, and bioinformatics alone cannot propose new enzymatic functions. Structure-based computational methods have the potential to address these limitations, by identifying potential substrates of enzymes, as we and others have shown. One successful approach has used in silico 'docking' methods, more commonly applied in structure-based drug design, to identify possible metabolite substrates. A major limitation of this approach is that it only considers substrate binding, and does not directly assess the potential of the enzyme to catalyze a particular reaction using a particular substrate. That is, substrate binding affinity is necessary but not sufficient to assign function. A reaction profile is ultimately what is needed for a more complete quantitative description of function. To address this rather fundamental limitation, they propose to use quantum mechanical methods to explicitly compute transition state barriers that govern the rates of catalysis. Although quantum mechanical, and mixed quantum/classical (QM/MM), methods have been used extensively to investigate enzymatic reactions, the focus has been primarily on elucidating complex reaction mechanisms. Here, the key catalytic steps are known, and they use these methods quantify substrate specificity. That is, we bring the power of quantum mechanics to bear on the problem of annotating enzyme function, which is a novel approach. Although it has been clear to us at the Jacobson group for some time that enzyme specificity may be encoded in transition states, rather than simply substrate recognition, the main limitation has always been computational expense. Using a hierarchy of different methods, they can reduce the list of plausible substrates of an enzyme to a small number in most cases, but even identifying the transition states for a dozen plausible substrates requires significant computational effort, beyond what is practical using standard QM/MM methods. For this project, they have chosen two enzyme superfamilies which they have used as 'model systems' for functional assignment. The enolase superfamily is a large group of {alpha}-{beta} barrel enzymes with highly diverse substrates and chemical transformations. Despite decades of work, over a third of the superfamily remains unassigned, which means that the remaining cases are by definition difficult to assign. They have focused on acid sugar dehydratases, and have considerable expertise on the matter. They are also interested in the isoprenoid synthase superfamily, which is of central interest to the synthetic biology community, because these enzymes are used by nature to create complex rare natural products of medicinal value. the most notable example of this is the artemisinin, an antimalarial compound that is found in trace amounts in the wormwod root. From the standpoint of enzyme function assignment, these enzymes are intriguing because they use a small number of chemically simple substrates to generate, potentially, tens of thousands of different products. Hence, substrate binding specificity is only a small part of the challenge; the key is determining how the enzyme directs the carbocation chemistry to specific products. These more complex modeling approaches clearly require quantum mechanical methods.

  9. Quantum/Classical Mechanical Comparison of Cation-Interactions between Tetramethylammonium and Benzene

    E-Print Network [OSTI]

    Sussman, Joel L.

    and Benzene Clifford Felder, Hua-Liang Jiang,,§,|, Wei-Liang Zhu,§,| Kai-Xian Chen,§ Israel Silman, Simone A-methyl groups with a benzene ring, by use of density-functional theory (DFT) methods B3LYP/6-31G* and B3LYP/6 profiles of the complex as benzene was moved away from TMA in 0.2 Å intervals. Hence it is possible to use

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

    Broader source: Energy.gov (indexed) [DOE]

    dimer PBE LDA Exp CCSD(T) LDA PBE vdW Interaction between H 2 and Carbon PBE Graphene CCSD(T) LDA Benzene omitted in the LDA and GGA van der Walls (vdW)-DFT: Langreth,...

  11. New Development of Self-Interaction Corrected DFT for Extended...

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

    DFT-SIC calculation can be carried out efficiently even for extended systems. Using this new development the formation energies of defects in 3C-SiC were calculated and compared...

  12. Molecular Quantum Mechanics 2010: From Methylene to DNA and Beyond Conference Support

    SciTech Connect (OSTI)

    None

    2013-05-15T23:59:59.000Z

    This grant was $12500 for partial support of an international conference, Molecular Quantum Mechanics 2010, which was held on the campus of the University of California, Berkeley, from 24 to 29 May 2010. The conference involved more than 250 participants. The conference schedule ran from as early as 8:00 AM to as late as 10:30 PM at night, in order to accommodate six historical lectures, 16 plenary lectures, 42 invited talks and two very strong poster sessions containing 143 contributed posters. Since 1989, the Molecular Quantum Mechanics (MQM) series of international conferences has show- cased the frontiers of research in quantum chemistry with a strong focus on basic theory and algorithms, as well as highlights of topical applications. Both were strongly in evidence at MQM 2010. At the same time as embracing the future, the MQM conferences also honour the lifetime contributions of some of the most prominent scientists in the field of theoretical and computational quantum chemistry. MQM 2010 recognised the work of Prof. Henry F. ‘Fritz’ Schaefer of the Center for Computational Chemistry at the University of Georgia, who was previously on the faculty at Berkeley The travel of invited speakers was partially covered by sponsorships from Dell Computer, Hewlett-Packard, Journal of Chemical Theory and Computation, Virginia Tech College of Science, Molecular Physics, Q-Chem Inc and the American Institute of Physics. By contrast, the conference grant from the Department of Energy was used to provide fellowships and scholarships to enable graduate students and postdoctoral fellows to attend the meeting, and thereby broaden the participation of young scientists at a meeting where in the past most of the attendees have been more senior faculty researchers. We believe that we were very successful in this regard: 118 students and postdocs attended out of the total of 256 participants. In detail, the DOE sponsorship money was partially used for dormitory scholarships that covered the cost of shared accommodation for students and postdocs at Berkeley dormitories. This covered the $200-$305 cost of a shared room for the 5-day duration of the conference. The only condition of these scholarships was that the awardee must present a poster at the meeting. Approximately $7565 was spent for these dormitory scholarships. The remaining expenditures of $4800 was used for 12 merit scholarships which were awarded to students whose poster presentations were judged the best at the conference. This amount covered a significant part of their travel and registration fees.

  13. Propagation of uncertainties in the nuclear DFT models

    E-Print Network [OSTI]

    Markus Kortelainen

    2014-09-04T23:59:59.000Z

    Parameters of the nuclear density functional theory (DFT) models are usually adjusted to experimental data. As a result they carry certain theoretical error, which, as a consequence, carries out to the predicted quantities. In this work we address the propagation of theoretical error, within the nuclear DFT models, from the model parameters to the predicted observables. In particularly, the focus is set on the Skyrme energy density functional models.

  14. Cosmology with a Decaying Vacuum Energy Parametrization Derived from Quantum Mechanics

    E-Print Network [OSTI]

    Szydlowski, Marek; Urbanowski, Krzysztof

    2015-01-01T23:59:59.000Z

    Within the quantum mechanical treatment of the decay problem one finds that at late times $t$ the survival probability of an unstable state cannot have the form of an exponentially decreasing function of time $t$ but it has an inverse power-like form. This is a general property of unstable states following from basic principles of quantum theory. The consequence of this property is that in the case of false vacuum states the cosmological constant becomes dependent on time: $\\Lambda - \\Lambda_{\\text{bare}}\\equiv \\Lambda(t) -\\Lambda_{\\text{bare}} \\sim 1/t^{2}$. We construct the cosmological model with decaying vacuum energy density and matter for solving the cosmological constant problem and the coincidence problem. We show the equivalence of the proposed decaying false vacuum cosmology with the $\\Lambda(t)$ cosmologies (the $\\Lambda(t)$CDM models). The cosmological implications of the model of decaying vacuum energy (dark energy) are discussed. We constrain the parameters of the model with decaying vacuum usin...

  15. Numerical investigations of Supersymmetric Yang-Mills Quantum Mechanics with 4 supercharges

    E-Print Network [OSTI]

    Zbigniew Ambrozinski; Piotr Korcyl

    2014-12-01T23:59:59.000Z

    We report on our non-perturbative investigations of supersymmetric Yang-Mills quantum mechanics with 4 supercharges. We employ two independent numerical methods. First of them is the cut Fock space method whose numerical implementation was recently generalized to include the SU(N) gauge group. It allowed us to calculate for the first time the spectrum of the model with SU(3) symmetry in all fermionic sectors. Independently, we implemented the Rational Hybrid Monte Carlo algorithm and reproduced the accessible part of the low-energy spectrum of the model with SU(2) gauge symmetry. We argue that by simulating at imaginary chemical potential one can get access to observables defined in sectors of Hilbert space with a given quark number.

  16. Quantum-mechanical calculation of carrier distribution in MOS accumulation and strong inversion layers

    SciTech Connect (OSTI)

    Lee, Chien-Wei; Hwu, Jenn-Gwo [Graduate Institute of Electronics Engineering/ Department of Electrical Engineering, National Taiwan University, Taipei, 10617, Taiwan (China)] [Graduate Institute of Electronics Engineering/ Department of Electrical Engineering, National Taiwan University, Taipei, 10617, Taiwan (China)

    2013-10-15T23:59:59.000Z

    We derive a statistical physics model of two-dimensional electron gas (2DEG) and propose an accurate approximation method for calculating the quantum-mechanical effects of metal-oxide-semiconductor (MOS) structure in accumulation and strong inversion regions. We use an exponential surface potential approximation in solving the quantization energy levels and derive the function of density of states in 2D to 3D transition region by applying uncertainty principle and Schrödinger equation in k-space. The simulation results show that our approximation method and theory of density of states solve the two major problems of previous researches: the non-negligible error caused by the linear potential approximation and the inconsistency of density of states and carrier distribution in 2D to 3D transition region.

  17. Quantum mechanical Hamiltonian models of discrete processes that erase their own histories: application to Turing machines

    SciTech Connect (OSTI)

    Benioff, P.A.

    1981-01-01T23:59:59.000Z

    Work done before on the construction of quantum mechanical Hamiltonian models of Turing machines and general descrete processes is extended here to include processes which erase their own histories. The models consist of three phases, the forward process phase in which a map T is iterated and a history of iterations is generated, a copy phase which is activated if and only if T reaches a fix point, and an erase phase which erases the iteration history, undoes the iterations of T and recovers the initial state except for the copy system. A ballast system is used to stop the evolution at the desired state. The general model so constructed is applied to Turing machines. The main changes are that the system undergoing the evolution corresponding to T iterations becomes three systems corresponding to the internal machine, the computation tape, and computation head. Also the copy phase becomes more complex since it is desired that this correspond also to a copying Turing machine.

  18. Orbital HP-Clouds for Solving Schr?dinger Equation inQuantum Mechanics

    SciTech Connect (OSTI)

    Chen, J; Hu, W; Puso, M

    2006-10-19T23:59:59.000Z

    Solving Schroedinger equation in quantum mechanics presents a challenging task in numerical methods due to the high order behavior and high dimension characteristics in the wave functions, in addition to the highly coupled nature between wave functions. This work introduces orbital and polynomial enrichment functions to the partition of unity for solution of Schroedinger equation under the framework of HP-Clouds. An intrinsic enrichment of orbital function and extrinsic enrichment of monomial functions are proposed. Due to the employment of higher order basis functions, a higher order stabilized conforming nodal integration is developed. The proposed methods are implemented using the density functional theory for solution of Schroedinger equation. Analysis of several single and multi-electron/nucleus structures demonstrates the effectiveness of the proposed method.

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

    SciTech Connect (OSTI)

    B?aszak, Maciej, E-mail: blaszakm@amu.edu.pl; Doma?ski, Ziemowit, E-mail: ziemowit@amu.edu.pl

    2014-05-15T23:59:59.000Z

    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.

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

    E-Print Network [OSTI]

    Liviu-Adrian Cotfas

    2012-09-05T23:59:59.000Z

    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 Schrodinger type equation.

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

    SciTech Connect (OSTI)

    Stauch, Tim; Dreuw, Andreas, E-mail: dreuw@uni-heidelberg.de [Interdisciplinary Center for Scientific Computing, University of Heidelberg, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany)] [Interdisciplinary Center for Scientific Computing, University of Heidelberg, Im Neuenheimer Feld 368, 69120 Heidelberg (Germany)

    2014-04-07T23:59:59.000Z

    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.

  2. An experimental test of the non-classicality of quantum mechanics using an unmovable and indivisible system

    E-Print Network [OSTI]

    Xi Kong; Mingjun Shi; Fazhan Shi; Pengfei Wang; Pu Huang; Qi Zhang; Chenyong Ju; Changkui Duan; Sixia Yu; Jiangfeng Du

    2012-10-03T23:59:59.000Z

    Quantum mechanics provides a statistical description about nature, and thus would be incomplete if its statistical predictions could not be accounted for by some realistic models with hidden variables. There are, however, two powerful theorems against the hidden-variable theories showing that certain quantum features cannot be reproduced based on two rationale premises of locality, Bell's theorem, and noncontextuality, due to Bell, Kochen and Specker (BKS). Noncontextuality is independent of nonlocality, and the contextuality manifests itself even in a single object. Here we report an experimental verification of quantum contextuality by a single spin-1 electron system at room temperature. Such a three-level system is indivisible and then we close the compatibility loophole which exists in the experiments performed on bipartite systems. Our results confirm the quantum contextuality to be the intrinsic property of single particles.

  3. Contact Resistance for "End-Contacted" Metal-Graphene and Metal-Nanotube Interfaces from Quantum Mechanics

    E-Print Network [OSTI]

    Goddard III, William A.

    resistance of "end-contacted" metal electrode-graphene and metal electrode-carbon nanotube (CNT) interfaces for five metals, Ti, Pd, Pt, Cu, and Au, based on the first-principles quantum mechanical (QM) density atoms) is 107 k for Ti, 142 k for Pd, 149 k for Pt, 253 k for Cu, and 187 k for Au. This can be compared

  4. Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator Program

    E-Print Network [OSTI]

    Simons, Jack

    Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. Tau of Gdan´sk, 80-952 Gdan´sk, Poland, Chemical Sciences Division, Fundamental Sciences Directorate, Pacific of finding low-energy tautomers of a molecule. The procedure consists of (i) combinatorial generation

  5. Calculation of the electron two slit experiment using a quantum mechanical variational principle

    SciTech Connect (OSTI)

    Harrison, Alan K. [Los Alamos National Laboratory

    2012-04-17T23:59:59.000Z

    A nonlocal relativistic variational principle (VP) has recently been proposed as an alternative to the Dirac wave equation of standard quantum mechanics. We apply that principle to the electron two-slit experiment. The detection system is modelled as a screen made of atoms, any one of which can be excited by the incident electron, but we avoid restricting the detection mechanism further. The VP is shown to predict that, at the time the electron reaches the screen, its wavefunction will be localized to the neighborhood of a single atom, resulting in a position-type measurement. In an ensemble of such experiments ('identically prepared' except that the initial phase of the wavefunction - the hidden variable in the VP formulation - is sampled over the expected uniform distribution), the distribution of measured positions will reproduce the interference pattern predicted by the Dirac equation. We also demonstrate that with a detection system designed fundamentally to detect the electron's transverse wavelength rather than its position, the VP predicts that one such mode will be detected, that is, a wavelength measurement will result. Finally, it is shown that these results are unchanged in the 'delayed choice' variant of the experiment.

  6. On generalized probabilities: correlation polytopes for automaton logic and generalized urn models, extensions of quantum mechanics and parameter cheats

    E-Print Network [OSTI]

    Karl Svozil

    2001-06-29T23:59:59.000Z

    Three extensions and reinterpretations of nonclassical probabilities are reviewed. (i) We propose to generalize the probability axiom of quantum mechanics to self-adjoint positive operators of trace one. Furthermore, we discuss the Cartesian and polar decomposition of arbitrary normal operators and the possibility to operationalize the corresponding observables. Thereby we review and emphasize the use of observables which maximally represent the context. (ii) In the second part, we discuss Pitowsky polytopes for automaton logic as well as for generalized urn models and evaluate methods to find the resulting Boole-Bell type (in)equalities. (iii) Finally, so-called ``parameter cheats'' are introduced, whereby parameters are transformed bijectively and nonlinearly in such a way that classical systems mimic quantum correlations and vice versa. It is even possible to introduce parameter cheats which violate the Boole-Bell type inequalities stronger than quantum ones, thereby trespassing the Tsirelson limit. The price to be paid is nonuniformity.

  7. Non-Geometric Fluxes, Quasi-Hopf Twist Deformations and Nonassociative Quantum Mechanics

    E-Print Network [OSTI]

    Dionysios Mylonas; Peter Schupp; Richard J. Szabo

    2014-10-24T23:59:59.000Z

    We analyse the symmetries underlying nonassociative deformations of geometry in non-geometric R-flux compactifications which arise via T-duality from closed strings with constant geometric fluxes. Starting from the non-abelian Lie algebra of translations and Bopp shifts in phase space, together with a suitable cochain twist, we construct the quasi-Hopf algebra of symmetries that deforms the algebra of functions and the exterior differential calculus in the phase space description of nonassociative R-space. In this setting nonassociativity is characterised by the associator 3-cocycle which controls non-coassociativity of the quasi-Hopf algebra. We use abelian 2-cocycle twists to construct maps between the dynamical nonassociative star product and a family of associative star products parametrized by constant momentum surfaces in phase space. We define a suitable integration on these nonassociative spaces and find that the usual cyclicity of associative noncommutative deformations is replaced by weaker notions of 2-cyclicity and 3-cyclicity. Using this star product quantization on phase space together with 3-cyclicity, we formulate a consistent version of nonassociative quantum mechanics, in which we calculate the expectation values of area and volume operators, and find coarse-graining of the string background due to the R-flux.

  8. Quantum-mechanical nonequivalence of metrics of centrally symmetric uncharged gravitational field

    E-Print Network [OSTI]

    M. V. Gorbatenko; V. P. Neznamov

    2013-08-02T23:59:59.000Z

    Quantum-mechanical analysis shows that the metrics of a centrally symmetric uncharged gravitational field, which are exact solutions of the general relativity equations, are physically non-equivalent. The classical Schwarzschield metric and the Schwarzschild metrics in isotropic and harmonic coordinates provide for the existence of stationary bound states of Dirac particles with a real energy spectrum. The Hilbert condition g_{00}>0 is responsible for zero values of the wave functions under the "event horizon" that leads to the absence of Hawking radiation. For the Eddington-Finkelstein and Painleve-Gullstrand metrics, stationary bound states of spin-half particles cannot exist because Dirac Hamiltonians are non-Hermitian. For these metrics, the condition g_{00}>0 also leads to the absence of Hawking evaporation. For the Finkelstein-Lemaitre and Kruskal metrics, Dirac Hamiltonians are explicitly time-dependent, and stationary bound states of spin-half particles cannot exist for them. The Hilbert condition for these metrics does not place any constraints on the domains of the wave functions. Hawking evaporation of black holes is possible in this case. The results can lead to revisiting some concepts of the standard cosmological model related to the evolution of the universe and interaction of collapsars with surrounding matter.

  9. 204 Mechanical Engineering and Materials Science 205 of Architecture. The campus-wide Rice Quantum Institute is also active in the research

    E-Print Network [OSTI]

    Richards-Kortum, Rebecca

    204 Mechanical Engineering and Materials Science 205 of Architecture. The campus-wide Rice Quantum. Degree Requirements for B.A., B.S.M.E. in Mechanical Engineering or B.A., B.S.M.S. in Materials Science and Engineering The B.A. program in either mechanical engineering or materials science

  10. A Conclusive Experimentation Evidences that Mental States Follow Quantum Mechanics. Further Experimentation Indicates that in Mind States Bell Inequality Violation is Possible

    E-Print Network [OSTI]

    Elio Conte; Andrei Yuri Khrennikov; Orlando Todarello; Antonio Federici; Joseph P. Zbilut

    2008-04-10T23:59:59.000Z

    In the first part of the paper we reach an experimental final confirmation that mental states follow quantum mechanics. In the second part further experimentation indicates that in mind states Bell inequality violation is possible.

  11. How do quantum effects change conclusions about heterogeneous cluster behavior based on classical mechanics simulations?

    E-Print Network [OSTI]

    Le Roy, Robert J.

    February 1998 Comparisons of classical and quantum Monte Carlo simulation of SF6­ Ar n and SF6­ Ne n clusters are used to examine whether certain novel types of behavior seen in classical simulations of SF6­ Ar n and SF6­ Kr n persist when quantum effects are taken into account. For mixed clusters formed

  12. Wave-Particle Duality Revitalized: Consequences, Applications and Relativistic Quantum Mechanics

    E-Print Network [OSTI]

    Himanshu Chauhan; Swati Rawal; R. K. Sinha

    2011-10-19T23:59:59.000Z

    The proposed paper presents the unobserved inadequacies in de Broglie's concepts of wave-particle duality and matter waves in the year 1923. The commonly admitted quantum energy or frequency expression h{\

  13. Efficiency loss mechanisms in colloidal quantum-dot light-emitting diodes

    E-Print Network [OSTI]

    Shirasaki, Yasuhiro

    2013-01-01T23:59:59.000Z

    Saturated and tunable emission colors make colloidal quantum-dot light-emitting diodes (QD-LEDs) interesting for the next generation of display and lighting technologies. However, there still remain various hurdles to the ...

  14. Entropic Dynamics: from Entropy and Information Geometry to Hamiltonians and Quantum Mechanics

    E-Print Network [OSTI]

    Ariel Caticha; Daniel Bartolomeo; Marcel Reginatto

    2014-12-17T23:59:59.000Z

    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 Schroedinger equation follows naturally from information geometry.

  15. Simulation of quantum-mechanical supersymmetry in a Cooper-pair box shunted by a Josephson rhombus

    E-Print Network [OSTI]

    Jascha Ulrich; Daniel Otten; Fabian Hassler

    2015-03-13T23:59:59.000Z

    Supersymmetries in quantum mechanics offer a way to obtain degeneracies in the excitation spectrum which do not originate from selection rules. The mechanism behind the degeneracies is the same as the one that leads to the miraculous cancellations of divergences in supersymmetric field theories found in the high energy physics context. Even though of importance, there is up to now no realistic proposal of non-integrable systems that show level degeneracies due to a supersymmetric structure. Here, we propose an implementation of a quantum-mechanical supersymmetry in a Cooper-pair box shunted by a Josephson junction rhombus which is effectively $\\pi$-periodic in the superconducting phase difference. For a characteristic ratio between the strength of the $2\\pi$- and the $\\pi$-periodic junction, we find a two-fold degeneracy of all the energy levels all the way from the weak junction/charge qubit limit to the strong junction/transmon regime. We provide explicit values for the parameters of the rhombus and show that tuning in and out of the supersymmetric point is easily achieved by varying an external gate voltage. We furthermore discuss a microwave experiment to detect the supersymmetry and conclude that it could indeed be simulated with currently existing Josephson junction technology.

  16. Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Frauke Gra1ter,, Sonja M. Schwarzl,, Annick Dejaegere,| Stefan Fischer,*, and

    E-Print Network [OSTI]

    Gräter, Frauke

    Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Mechanics Frauke of the complexes are predicted (the "docking" problem) as well as in how the free energy is calculated from)solvation during the binding process.3 Typically, binding free energies calculated with these methods have average

  17. Quantum Thermodynamics

    E-Print Network [OSTI]

    Ronnie Kosloff

    2013-05-10T23:59:59.000Z

    Quantum thermodynamics addresses the emergence of thermodynamical laws from quantum mechanics. The link is based on the intimate connection of quantum thermodynamics with the theory of open quantum systems. Quantum mechanics inserts dynamics into thermodynamics giving a sound foundation to finite-time-thermodynamics. The emergence of the 0-law I-law II-law and III-law of thermodynamics from quantum considerations is presented. The emphasis is on consistence between the two theories which address the same subject from different foundations. We claim that inconsistency is the result of faulty analysis pointing to flaws in approximations.

  18. Quantum robots and quantum computers

    SciTech Connect (OSTI)

    Benioff, P.

    1998-07-01T23:59:59.000Z

    Validation of a presumably universal theory, such as quantum mechanics, requires a quantum mechanical description of systems that carry out theoretical calculations and systems that carry out experiments. The description of quantum computers is under active development. No description of systems to carry out experiments has been given. A small step in this direction is taken here by giving a description of quantum robots as mobile systems with on board quantum computers that interact with different environments. Some properties of these systems are discussed. A specific model based on the literature descriptions of quantum Turing machines is presented.

  19. New interpretation of the atomic spectra and other quantum phenomena: A mixed mechanism of classical $LC$ circuits and quantum wave-particle duality

    E-Print Network [OSTI]

    X. Q. Huang

    2006-04-04T23:59:59.000Z

    We study the energy conversion laws of the macroscopic harmonic $LC $ oscillator, the electromagnetic wave (photon) and the hydrogen atom. As our analysis indicates that the energies of these apparently different systems obey exactly the same energy conversion law. Based on our results and the wave-particle duality of electron, we find that the atom in fact is a natural microscopic $LC$ oscillator. In the framework of classical electromagnetic field theory we analytically obtain, for the hydrogen atom, the quantized electron orbit radius. Without the adaptation of any other fundamental principles of quantum mechanics, we present a reasonable explanation of the polarization of photon, the Zeeman effect, Selection rules and Pauli exclusion principle. Particularly, it is found that a pairing Pauli electron can move closely and steadily in a DNA-like double helical electron orbit. Our results also reveal an essential connection between electron spin and the intrinsic helical movement of electron and indicate that the spin itself is the effect of quantum confinement. In addition, a possible physical mechanism of superconductivity and the deeper physical understandings of the electron mass, zero point energy, and the hardness property of electron are also provided. Finally, we show analytically that the Dirac's quantization of magnetic monopole is merely a special handed electron at absolute zero-temperature, which strongly suggests that any efforts to seek for the magneticmonopole in real space will be entirely in vain. Furthermore, it appears that the electron's spin and the magnetic monopole are actually two different concepts for one possible physical phenomenon.

  20. An Alternate Mechanism for Creating Functional Sub-micrometer Superconducting Quantum Interference Devices

    E-Print Network [OSTI]

    Ford, Arlene C.

    2011-08-08T23:59:59.000Z

    , the micro-SQUID (microscopic superconducting quantum interference device), can be used to detect very small changes in magnetic flux. Most low Tc micro-SQUIDs (LTS) are made from aluminum or niobium. While an aluminum SQUID is relatively easy to fabricate...

  1. Thermodynamics and equilibrium structure of Ne38 cluster: Quantum mechanics versus classical

    E-Print Network [OSTI]

    Mandelshtam, Vladimir A.

    . For example, although the heat capacity Cv T around the "solid-liquid" transition temperature T 10 K MC simulations are implemented in the parallel tempering framework. The classical heat capacity Cv do not play an essential role in the thermodynamics of Ne38, the quantum heat capacity

  2. Quantum Mechanical Disclosure of the Classical Adiabatic Constancy of PVg for an Ideal Gas, and for a Photon Gas

    E-Print Network [OSTI]

    Arik, Metin; Kholmetskii, Alexander L

    2009-01-01T23:59:59.000Z

    Previously, we established a connection between the macroscopic classical laws of gases and the quantum mechanical description of molecules of an ideal gas (T. Yarman et al. arXiv:0805.4494). In such a gas, the motion of each molecule can be considered independently on all other molecules, and thus the macroscopic parameters of the ideal gas, like pressure P and temperature T, can be introduced as a result of simple averaging over all individual motions of the molecules. It was shown that for an ideal gas enclosed in a macroscopic cubic box of volume V, the constant, arising along with the classical law of adiabatic expansion, i.e. PV5/3=constant, can be explicitly derived based on quantum mechanics, so that the constant comes to be proportional to h^2/m; here h is the Planck Constant, and m is the relativistic mass of the molecule the gas is made of. In this article we show that the same holds for a photon gas, although the related setup is quite different than the previous ideal gas setup. At any rate, we c...

  3. 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)

    2014-04-24T23:59:59.000Z

    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.

  4. Calculating and visualizing the density of states for simple quantum mechanical systems

    E-Print Network [OSTI]

    Declan Mulhall; Matthew Moelter

    2014-06-27T23:59:59.000Z

    We present a graphical approach to understanding the degeneracy, density of states, and cumulative state number for some simple quantum systems. By taking advantage of basic computing operations we define a straightforward procedure for determining the relationship between discrete quantum energy levels and the corresponding density of states and cumulative level number. The density of states for a particle in a rigid box of various shapes and dimensions is examined and graphed. It is seen that the dimension of the box, rather than its shape, is the most important feature. In addition, we look at the density of states for a multi-particle system of identical bosons built on the single-particle spectra of those boxes. A simple model is used to explain how the $N$-particle density of states arises from the single particle system it is based on.

  5. Quantum Statistical Mechanics. IV. Non-Equilibrium Probability Operator and Stochastic, Dissipative Schrodinger Equation

    E-Print Network [OSTI]

    Phil Attard

    2014-06-23T23:59:59.000Z

    The probability operator for a generic non-equilibrium quantum system is derived. The corresponding stochastic, dissipative Schr\\"odinger equation is also given. The dissipative and stochastic propagators are linked by the fluctuation-dissipation theorem that is derived from the unitary condition on the time propagator. The dissipative propagator is derived from thermodynamic force and entropy fluctuation operators that are in general non-linear.

  6. Consistent Cosmology, Dynamic Relativity and Causal Quantum Mechanics as Unified Manifestations of the Symmetry of Complexity

    E-Print Network [OSTI]

    Andrei P. Kirilyuk

    2014-05-14T23:59:59.000Z

    The universal symmetry, or conservation, of complexity underlies any law or principle of system dynamics and describes the unceasing transformation of dynamic information into dynamic entropy as the unique way to conserve their sum, the total dynamic complexity. Here we describe the real world structure emergence and dynamics as manifestation of the universal symmetry of complexity of initially homogeneous interaction between two protofields. It provides the unified complex-dynamic, causally complete origin of physically real, 3D space, time, elementary particles, their properties (mass, charge, spin, etc.), quantum, relativistic, and classical behaviour, as well as fundamental interaction forces, including naturally quantized gravitation. The old and new cosmological problems (including "dark" mass and energy) are basically solved for this explicitly emerging, self-tuning world structure characterised by strictly positive (and large) energy-complexity. A general relation is obtained between the numbers of world dimensions and fundamental forces, excluding plausible existence of hidden dimensions. The unified, causally explained quantum, classical, and relativistic properties (and types of behaviour) are generalised to all higher levels of complex world dynamics. The real world structure, dynamics, and evolution are exactly reproduced by the probabilistic dynamical fractal, which is obtained as the truly complete general solution of a problem and the unique structure of the new mathematics of complexity. We outline particular, problem-solving applications of always exact, but irregularly structured symmetry of unreduced dynamic complexity to microworld dynamics, including particle physics, genuine quantum chaos, real nanobiotechnology, and reliable genomics.

  7. Quantum Theory of particles and fields as an extension of a probabilistic variational approach to classical mechanics and classical field theory. I

    E-Print Network [OSTI]

    Matteo Villani

    2009-07-28T23:59:59.000Z

    A theoretical scheme, based on a probabilistic generalization of the Hamilton's principle, is elaborated to obtain an unified description of more general dynamical behaviors determined both from a lagrangian function and by mechanisms not contemplated by this function. Within this scheme, quantum mechanics, classical field theory and a quantum theory for scalar fields are discussed. As a by-product of the probabilistic scheme for classical field theory, the equations of the De Donder-Weyl theory for multi-dimensional variational problems are recovered.

  8. New mechanism for nonlocality from string theory: UV-IR quantum entanglement and its imprints on the CMB

    SciTech Connect (OSTI)

    Minton, Gregory; Sahakian, Vatche [Harvey Mudd College, Physics Department, 241 Platt Boulevard, Claremont, California 91711 (United States)

    2008-01-15T23:59:59.000Z

    Puff field theories (PFT) arise as the decoupling limits of D3 branes in a Melvin universe and exhibit spatially nonlocal dynamics. Unlike other realizations of nonlocality in string theory, PFTs have full SO(3) rotational symmetry. In this work, we analyze the strongly coupled regime of a PFT through gravitational holography. We find a novel mechanism at the heart of the phenomenon of nonlocality: a quantum entanglement of UV and IR dynamics. In the holographic bulk, this translates to an apparent horizon splitting the space into two regions--with the UV completion of the PFT sitting at the horizon. We unravel this intricate UV-IR setting and devise a prescription for computing correlators that extends the original dictionary of holographic renormalization group. We then implement a cosmological scenario where PFT correlators set the initial conditions for primordial fluctuations. We compute the associated power spectrum of the cosmic microwave background and find that the scenario allows for a distinct stringy signature.

  9. Beyond quantum mechanics? Hunting the 'impossible' atoms (Pauli Exclusion Principle violation and spontaneous collapse of the wave function at test)

    E-Print Network [OSTI]

    Piscicchia, K; Bartalucci, S; Bassi, A; Bertolucci, S; Berucci, C; Bragadireanu, A M; Cargnelli, M; Clozza, A; De Paolis, L; Di Matteo, S; Donadi, S; d'Uffizi, A; Egger, J-P; Guaraldo, C; Iliescu, M; Ishiwatari, T; Laubenstein, M; Marton, J; Milotti, E; Pietreanu, D; Ponta, T; Sbardella, E; Scordo, A; Shi, H; Sirghi, D L; Sirghi, F; Sperandio, L; Doce, O Vazquez; Zmeskal, J

    2015-01-01T23:59:59.000Z

    The development of mathematically complete and consistent models solving the so-called "measurement problem", strongly renewed the interest of the scientific community for the foundations of quantum mechanics, among these the Dynamical Reduction Models posses the unique characteristic to be experimentally testable. In the first part of the paper an upper limit on the reduction rate parameter of such models will be obtained, based on the analysis of the X-ray spectrum emitted by an isolated slab of germanium and measured by the IGEX experiment. The second part of the paper is devoted to present the results of the VIP (Violation of the Pauli exclusion principle) experiment and to describe its recent upgrade. The VIP experiment established a limit on the probability that the Pauli Exclusion Principle (PEP) is violated by electrons, using the very clean method of searching for PEP forbidden atomic transitions in copper.

  10. Comment on [open quotes]Nonlocality, counterfactuals, and quantum mechanics[close quotes

    SciTech Connect (OSTI)

    Stapp, H.P. (Lawrence Berkeley National Laboratory, University of California at Berkely, Berkeley, California 94720 (United States))

    1999-09-01T23:59:59.000Z

    A recent proof [H. P. Stapp, Am. J. Phys. [bold 65], 300 (1997)], formulated in the symbolic language of modal logic, claims to show that contemporary quantum theory, viewed as a set of rules that allow us to calculate statistical predictions among certain kinds of observations, cannot be imbedded in any rational framework that conforms to the principles that (1) the experimenters[close quote] choices of which experiments they will perform can be considered to be free choices, (2) outcomes of measurements are unique, and (3) the free choices just mentioned have no backward-in-time effects of any kind. This claim is similar to Bell[close quote]s theorem, but much stronger, because no reality assumption alien to quantum philosophy is used. The paper being commented on [W. Unruh, Phys. Rev. A [bold 59], 126 (1999)] argues that some such reality assumption has been [open quotes]smuggled[close quotes] in. That argument is examined here and shown, I believe, to be defective. [copyright] [ital 1999] [ital The American Physical Society

  11. Empirical Distributions of DFT-Domain Speech Coefficients Based on Estimated Speech Variances

    E-Print Network [OSTI]

    obtained from a short-time discrete Fourier transform (DFT) in the context of speech enhancement frameworks. The distribution of clean speech spectral coefficients is of great importance for speech enhancement algorithmsEmpirical Distributions of DFT-Domain Speech Coefficients Based on Estimated Speech Variances Timo

  12. Using the DFT For Data Analysis MATH 418, PDE LAB Spring 2013

    E-Print Network [OSTI]

    Bardsley, John

    use of the discrete Fourier transform (DFT), a way of numerically computing the Fourier transform 1: In the m-file DataAnal.m on the website, the DFT is used to find the frequency components compute the power spectrum, which is defined by P(y) = |fft(y)|2 /N, where N is the number of elements

  13. Fast and accurate direct MDCT to DFT conversion with arbitrary window functions

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    1 Fast and accurate direct MDCT to DFT conversion with arbitrary window functions Shuhua Zhang* and Laurent Girin Abstract--In this paper, we propose a method for direct con- version of MDCT coefficients of the MDCT-to- DFT conversion matrices into a Toeplitz part plus a Hankel part. The latter is split

  14. Applied quantum mechanics 1 Applied Quantum Mechanics

    E-Print Network [OSTI]

    Levi, Anthony F. J.

    3D T 0 K( ) 3 5 ---EF= E3D T K( ) 3 2 ---kBT= E2D T 0 K( ) 1 2 ---EF= E2D T K( ) kBT= a x1 x2 . Your answer should include a print out of your computer program and plots. Problem 7.2 (a) Show that (b) A semiconductor consists of a valance band with electron energy dispersion relation and a conduction band

  15. Explicit Green operators for quantum mechanical Hamiltonians. I. The hydrogen atom

    E-Print Network [OSTI]

    Heinz-Jürgen Flad; Gohar Harutyunyan; Reinhold Schneider; Bert-Wolfgang Schulze

    2010-03-16T23:59:59.000Z

    We study a new approach to determine the asymptotic behaviour of quantum many-particle systems near coalescence points of particles which interact via singular Coulomb potentials. This problem is of fundamental interest in electronic structure theory in order to establish accurate and efficient models for numerical simulations. Within our approach, coalescence points of particles are treated as embedded geometric singularities in the configuration space of electrons. Based on a general singular pseudo-differential calculus, we provide a recursive scheme for the calculation of the parametrix and corresponding Green operator of a nonrelativistic Hamiltonian. In our singular calculus, the Green operator encodes all the asymptotic information of the eigenfunctions. Explicit calculations and an asymptotic representation for the Green operator of the hydrogen atom and isoelectronic ions are presented.

  16. Noncommutative quantum mechanics of a harmonic oscillator under linearized gravitational waves

    E-Print Network [OSTI]

    Anirban Saha; Sunandan Gangopadhyay; Swarup Saha

    2011-06-09T23:59:59.000Z

    We consider the quantum dynamics of a harmonic oscillator in noncommutative space under the influence of linearized gravitational waves (GW) in the long wave-length and low-velocity limit. Following the prescription in \\cite{ncgw1} we quantize the system. The Hamiltonian of the system is solved by using standard algebraic iterative methods. The solution shows signatures of the coordinate noncommutativity via alterations in the oscillation frequency of the harmonic oscillator system from its commutative counterpart. Moreover, it is found that the response of the harmonic oscillator to periodic GW, when their frequencies match, will oscillate with a time scale imposed by the NC parameter. We expect this noncommutative signature to show up as some noise source in the GW detection experiments since the recent phenomenological upper-bounds set on spatial noncommutative parameter implies a length-scale comparable to the length-variations due to the passage of gravitational waves, detectable in the present day GW detectors.

  17. A bird's eye view of quantum computers

    E-Print Network [OSTI]

    Giuliano Benenti; Giuliano Strini

    2007-03-13T23:59:59.000Z

    Quantum computers are discussed in the general framework of computation, the laws of physics and the foundations of quantum mechanics.

  18. Triplet absorption in carbon nanotubes: a TD-DFT study

    E-Print Network [OSTI]

    Sergei Tretiak

    2007-02-13T23:59:59.000Z

    We predict properties of triplet excited states in single-walled carbon nanotubes (CNTs) using a time-dependent density-functional theory (TD-DFT). We show that the lowest triplet state energy in CNTs to be about 0.2-0.3 eV lower than the lowest singlet states. Like in $\\pi$-conjugated polymers, the lowest CNT triplets are spatially localized. These states show strong optical absorption at about 0.5-0.6 eV to the higher lying delocalized triplet states. These results demonstrate striking similarity of the electronic features between CNTs and $\\pi$-conjugated polymers and provide explicit guidelines for spectroscopic detection of CNT triplet states.

  19. Representation of quantum mechanical resonances in the Lax-Phillips Hilbert space

    SciTech Connect (OSTI)

    Strauss, Y.; Horwitz, L. P.; Eisenberg, E.

    2000-01-01T23:59:59.000Z

    We discuss the quantum Lax-Phillips theory of scattering and unstable systems. In this framework, the decay of an unstable system is described by a semigroup. The spectrum of the generator of the semigroup corresponds to the singularities of the Lax-Phillips S-matrix. In the case of discrete (complex) spectrum of the generator of the semigroup, associated with resonances, the decay law is exactly exponential. The states corresponding to these resonances (eigenfunctions of the generator of the semigroup) lie in the Lax-Phillips Hilbert space, and therefore all physical properties of the resonant states can be computed. We show that the Lax-Phillips S-matrix is unitarily related to the S-matrix of standard scattering theory by a unitary transformation parametrized by the spectral variable ? of the Lax-Phillips theory. Analytic continuation in ? has some of the properties of a method developed some time ago for application to dilation analytic potentials. We work out an illustrative example using a Lee-Friedrichs model for the underlying dynamical system.

  20. Quantum mechanical study of solvent effects in a prototype S{sub N}2 reaction in solution: Cl{sup ?} attack on CH{sub 3}Cl

    SciTech Connect (OSTI)

    Kuechler, Erich R. [BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087 (United States) [BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087 (United States); Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431 (United States); York, Darrin M., E-mail: york@biomaps.rutgers.edu [BioMaPS Institute and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854-8087 (United States)

    2014-02-07T23:59:59.000Z

    The nucleophilic attack of a chloride ion on methyl chloride is an important prototype S{sub N}2 reaction in organic chemistry that is known to be sensitive to the effects of the surrounding solvent. Herein, we develop a highly accurate Specific Reaction Parameter (SRP) model based on the Austin Model 1 Hamiltonian for chlorine to study the effects of solvation into an aqueous environment on the reaction mechanism. To accomplish this task, we apply high-level quantum mechanical calculations to study the reaction in the gas phase and combined quantum mechanical/molecular mechanical simulations with TIP3P and TIP4P-ew water models and the resulting free energy profiles are compared with those determined from simulations using other fast semi-empirical quantum models. Both gas phase and solution results with the SRP model agree very well with experiment and provide insight into the specific role of solvent on the reaction coordinate. Overall, the newly parameterized SRP Hamiltonian is able to reproduce both the gas phase and solution phase barriers, suggesting it is an accurate and robust model for simulations in the aqueous phase at greatly reduced computational cost relative to comparably accurate ab initio and density functional models.

  1. Copenhagen Quantum Mechanics Emerges from a Deterministic Schroedinger Theory in 11 Dimensional Spacetime Including Weak Field Gravitation

    E-Print Network [OSTI]

    Gerold Doyen; Deiana Drakova

    2014-08-12T23:59:59.000Z

    We construct a world model consisting of a matter field living in 4 dimensional spacetime and a gravitational field living in 11 dimensional spacetime. The seven hidden dimensions are compactified within a radius estimated by reproducing the particle - wave characteristic of diffraction experiments. In the presence of matter fields the gravitational field develops localized modes with elementary excitations called gravonons which are induced by the sources (massive particles). The final world model treated here contains only gravonons and a scalar matter field. The solution of the Schroedinger equation for the world model yields matter fields which are localized in the 4 dimensional subspace. The localization has the following properties: (i) There is a chooser mechanism for the selection of the localization site. (ii) The chooser selects one site on the basis of minor energy differences and differences in the gravonon structure between the sites, which appear statistical. (iii) The changes from one localization site to a neighbouring one take place in a telegraph-signal like manner. (iv) The times at which telegraph like jumps occur dependent on subtleties of the gravonon structure which appear statistical. (v) The fact that the dynamical law acts in the configuration space of fields living in 11 dimensional spacetime lets the events observed in 4 dimensional spacetime appear non-local. In this way the phenomenology of Copenhagen quantum mechanics is obtained without the need of introducing the process of collapse and a probabilistic interpretation of the wave function. Operators defining observables need not be introduced. All experimental findings are explained in a deterministic way as a consequence of the time development of the wave function in configuration space according to Schroedinger's equation.

  2. Quantum Mechanics in Space--Time: the Feynman Path Amplitude Description of Physical Optics, de Broglie Matter Waves and Quark and Neutrino Flavour Oscillations

    E-Print Network [OSTI]

    J. H. Field

    2005-03-02T23:59:59.000Z

    Feynman's laws of quantum dynamics are concisely stated, discussed in comparison with other formulations of quantum mechanics and applied to selected problems in the physical optics of photons and massive particles as well as flavour oscillations. The classical wave theory of light is derived from these laws for the case in which temporal variation of path amplitudes may be neglected, whereas specific experiments, sensitive to the temporal properties of path amplitudes, are suggested. The reflection coefficient of light from the surface of a transparent medium is found to be markedly different to that predicted by the classical Fresnel formula. Except for neutrino oscillations, good agreement is otherwise found with previous calculations of spatially dependent quantum interference effects.

  3. Quantum correlation between the selection of the problem and that of the solution sheds light on the mechanism of the quantum speed-up

    SciTech Connect (OSTI)

    Castagnoli, Giuseppe [Via San Bernardo 9/A, I-16030 Pieve Ligure (Genova) (Italy)

    2010-11-15T23:59:59.000Z

    In classical problem solving, there is, of course, correlation between the selection of the problem on the part of Bob (the problem setter) and that of the solution on the part of Alice (the problem solver). In quantum problem solving, this correlation becomes quantum. This means that Alice contributes to selecting 50% of the information that specifies the problem. As the solution is a function of the problem, this gives to Alice advanced knowledge of 50% of the information that specifies the solution. Both the quadratic and exponential speed-ups are explained by the fact that quantum algorithms start from this advanced knowledge.

  4. Analysis of the quantum-mechanical equivalence of the metrics of a centrally symmetric uncharged gravitational field

    E-Print Network [OSTI]

    M. V. Gorbatenko; V. P. Neznamov

    2014-11-08T23:59:59.000Z

    In the paper we analyze the quantum-mechanical equivalence of the metrics of a centrally symmetric uncharged gravitational field. We consider the Schwarzschild metrics in the spherical, isotropic and harmonic coordinates, and the Eddington-Finkelstein, Painleve-Gullstrand, Lemaitre-Finkelstein, Kruskal metrics. The scope of the analysis includes domains of the wave functions of Dirac's equation, hermiticity of Hamiltonians, and the possibility of existence of stationary bound states of spin-half particles. The constraint on the domain of the wave functions of the Hamiltonian in a Schwarzschild field in spherical coordinates (r > r_{0}) resulting from the fulfillment of Hilbert's condition g_{00} > 0 also holds in other coordinates for all the metrics considered. The self-adjoint Hamiltonians for the Schwarzschild metrics in the spherical, isotropic and harmonic coordinates and also for the Eddington-Finkelstein and Painleve-Gullstrand metrics are Hermitian, and for them the existence of stationary bound states of spin-half particles is possible. The self-adjoint Hamiltonians for non-stationary Lemaitre-Finkelstein and Kruskal metrics have the explicit dependence on the temporal coordinates and stationary bound states of spin-half particles cannot be defined for these Hamiltonians. The results of this study can be useful when addressing the issues related to the evolution of the universe and interaction of collapsars with surrounding matter.

  5. Computer as a physical system: a microscopic quantum mechanical Hamiltonian model of computers represented by Turing machines

    SciTech Connect (OSTI)

    Benioff, P.

    1980-01-01T23:59:59.000Z

    A microscopic quantum mechanical model of computers as represented by Turing machines is constructed. It is shown that for each number N and Turing machine Q there exists a Hamiltonian H/sub N//sup Q/ and a class of appropriate initial states such that, if PSI/sub Q//sup N/(0) is such an initial state, then PSI/sub Q//sup N/(t) = exp(-iH/sub N//sup Q/t) PSI/sub Q//sup N/(0) correctly describes at times t/sub 3/, t/sub 6/,..., t/sub 3N/ model states that correspond to the completion of the first, second,..., Nth computation step of Q. The model parameters can be adjusted so that for an arbitrary time interval ..delta.. around t/sub 3/, t/sub 6/,..., t/sub 3N/, the machine part of PSI/sub Q//sup N/(t) is stationary. 1 figure.

  6. Property of Zero-Energy Flows and Creations and Annihilations of Vortices in Quantum Mechanics

    E-Print Network [OSTI]

    Tsunehiro Kobayashi

    2003-01-09T23:59:59.000Z

    Time-dependent processes accompanied by vortex creations and annihilations are investigated in terms of the eigenstates in conjugate spaces of Gel'fand triplets in 2-dimensions. Creations and annihilations of vortices are described by the insertions of unstable eigenstates with complex-energy eigenvalues into stable states written by the superposition of eigenstates with zero-energy eigenvalues. Some concrete examples are presented in terms of the eigenfunctions of the 2-dimensional parabolic potential barrier, i.e., $-m \\gamma^2 (x^2+y^2)/2$. We show that the processes accompanied by vortex creations and annihilations can be analyzed in terms of the eigenfunctions in the conjugate spaces of Gel'fand triplets. Throughout these examinations we point out three interesting properties of the zero-energy flows. (i) Mechanisms using the zero-energy flows are absolutely economical from the viewpoint of energy consumption. (ii) An enormous amount of informations can be discriminated in terms of the infinite variety of the zero-energy flows. (iii) The zero-energy flow patterns are absolutely stable in any disturbance by inserting arbitrary decaying flows with complex-energy eigenvalues.

  7. Quantum Thermodynamic Cycles and Quantum Heat Engines (II)

    E-Print Network [OSTI]

    H. T. Quan

    2009-03-09T23:59:59.000Z

    We study the quantum mechanical generalization of force or pressure, and then we extend the classical thermodynamic isobaric process to quantum mechanical systems. Based on these efforts, we are able to study the quantum version of thermodynamic cycles that consist of quantum isobaric process, such as quantum Brayton cycle and quantum Diesel cycle. We also consider the implementation of quantum Brayton cycle and quantum Diesel cycle with some model systems, such as single particle in 1D box and single-mode radiation field in a cavity. These studies lay the microscopic (quantum mechanical) foundation for Szilard-Zurek single molecule engine.

  8. A DFT + U study of cerium solubility in LaZrO. | EMSL

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

    solution exhibits a reduced charge state. Citation: Wang XJ, HY Xiao, X Zu, and WJ Weber.2012."A DFT + U study of cerium solubility in La?Zr?O?."Journal of Nuclear Materials...

  9. Appropriate SCF basis sets for orbital studies of galaxies and a `quantum-mechanical' method to compute them

    E-Print Network [OSTI]

    Constantinos Kalapotharakos; Christos Efthymiopoulos; Nikos Voglis

    2007-09-06T23:59:59.000Z

    We address the question of an appropriate choice of basis functions for the self-consistent field (SCF) method of simulation of the N-body problem. Our criterion is based on a comparison of the orbits found in N-body realizations of analytical potential-density models of triaxial galaxies, in which the potential is fitted by the SCF method using a variety of basis sets, with those of the original models. Our tests refer to maximally triaxial Dehnen gamma-models for values of $\\gamma$ in the range 0<=gamma<=1. When an N-body realization of a model is fitted by the SCF method, the choice of radial basis functions affects significantly the way the potential, forces, or derivatives of the forces are reproduced, especially in the central regions of the system. We find that this results in serious discrepancies in the relative amounts of chaotic versus regular orbits, or in the distributions of the Lyapunov characteristic exponents, as found by different basis sets. Numerical tests include the Clutton-Brock and the Hernquist-Ostriker (HO) basis sets, as well as a family of numerical basis sets which are `close' to the HO basis set. The family of numerical basis sets is parametrized in terms of a quantity $\\epsilon$ which appears in the kernel functions of the Sturm-Liouville (SL) equation defining each basis set. The HO basis set is the $\\epsilon=0$ member of the family. We demonstrate that grid solutions of the SL equation yielding numerical basis sets introduce large errors in the variational equations of motion. We propose a quantum-mechanical method of solution of the SL equation which overcomes these errors. We finally give criteria for a choice of optimal value of $\\epsilon$ and calculate the latter as a function of the value of gamma.

  10. Quantum Signatures of Spacetime Graininess Quantum Signatures of Spacetime

    E-Print Network [OSTI]

    Quantum Field Theory on Noncommutative Spacetime Implementing Poincaré Symmetry Hopf Algebras, Drinfel Quantum Mechanics on Noncommutative Spacetime 4 Quantum Field Theory on Noncommutative Spacetime Covariant Derivatives and Field Strength Noncommutative Gauge Theories 6 Signatures of Spin

  11. NMR quantum information processing

    E-Print Network [OSTI]

    Dawei Lu; Aharon Brodutch; Jihyun Park; Hemant Katiyar; Tomas Jochym-O'Connor; Raymond Laflamme

    2015-01-07T23:59:59.000Z

    Quantum computing exploits fundamentally new models of computation based on quantum mechanical properties instead of classical physics, and it is believed that quantum computers are able to dramatically improve computational power for particular tasks. At present, nuclear magnetic resonance (NMR) has been one of the most successful platforms amongst all current implementations. It has demonstrated universal controls on the largest number of qubits, and many advanced techniques developed in NMR have been adopted to other quantum systems successfully. In this review, we show how NMR quantum processors can satisfy the general requirements of a quantum computer, and describe advanced techniques developed towards this target. Additionally, we review some recent NMR quantum processor experiments. These experiments include benchmarking protocols, quantum error correction, demonstrations of algorithms exploiting quantum properties, exploring the foundations of quantum mechanics, and quantum simulations. Finally we summarize the concepts and comment on future prospects.

  12. Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange

    SciTech Connect (OSTI)

    Bylaska, Eric J.; Tsemekhman, Kiril L.; Baden, Scott B.; Weare, John H.; Jonsson, Hannes

    2011-01-15T23:59:59.000Z

    One of the more persistent failures of conventional density functional theory (DFT) methods has been their failure to yield localized charge states such as polarons, excitons and solitons in solid-state and extended systems. It has been suggested that conventional DFT functionals, which are not self-interaction free, tend to favor delocalized electronic states since self-interaction creates a Coulomb barrier to charge localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact exchange (hybrid-DFT, e.g. B3LYP and PBE0) have shown promise in localizing charge states and predicting accurate band gaps and reaction barriers. We have developed a parallel algorithm for implementing exact exchange into pseudopotential plane-wave density functional theory and we have implemented it in the NWChem program package. The technique developed can readily be employed in plane-wave DFT programs. Furthermore, atomic forces and stresses are straightforward to implement, making it applicable to both confined and extended systems, as well as to Car-Parrinello ab initio molecular dynamic simulations. This method has been applied to several systems for which conventional DFT methods do not work well, including calculations for band gaps in oxides and the electronic structure of a charge trapped state in the Fe(II) containing mica, annite.

  13. Quantum Hydrodynamics

    E-Print Network [OSTI]

    Khan, Shabbir A

    2013-01-01T23:59:59.000Z

    Quantum plasma physics is a rapidly evolving research field with a very inter-disciplinary scope of potential applications, ranging from nano-scale science in condensed matter to the vast scales of astrophysical objects. The theoretical description of quantum plasmas relies on various approaches, microscopic or macroscopic, some of which have obvious relation to classical plasma models. The appropriate model should, in principle, incorporate the quantum mechanical effects such as diffraction, spin statistics and correlations, operative on the relevant scales. However, first-principle approaches such as quantum Monte Carlo and density functional theory or quantum-statistical methods such as quantum kinetic theory or non-equilibrium Green's functions require substantial theoretical and computational efforts. Therefore, for selected problems, alternative simpler methods have been put forward. In particular, the collective behavior of many-body systems is usually described within a self-consistent scheme of parti...

  14. Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

    E-Print Network [OSTI]

    Fujihashi, Yuta; Ishizaki, Akihito

    2015-01-01T23:59:59.000Z

    Recently, nuclear vibrational contribution signatures in 2D electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the e...

  15. IEEEJOURNAL OF QUANTUM ELECTRONICS, VOL. QE-16, NO. 3, MARCH 1980 373 Internal Photoemission Mechanisms at Interfaces

    E-Print Network [OSTI]

    Teich, Malvin C.

    electron transition mechanisms. tum efficiencyassociatedwith the mechanismsindicatedby arrows 3 and 4

  16. Qualia are Quantum Leaps

    E-Print Network [OSTI]

    Svetlichny, George

    2011-01-01T23:59:59.000Z

    I contemplate the idea that the subjective world and quantum state reductions are one and the same. If true, this resolves with one stroke both the quantum mechanical measurement problem and the hard problem of consciousness.

  17. Qualia are Quantum Leaps

    E-Print Network [OSTI]

    George Svetlichny

    2011-04-13T23:59:59.000Z

    I contemplate the idea that the subjective world and quantum state reductions are one and the same. If true, this resolves with one stroke both the quantum mechanical measurement problem and the hard problem of consciousness.

  18. Hydrogen storage in LiAlH4 : Predictions of the crystal structures and reaction mechanisms of intermediate phases from quantum mechanics

    E-Print Network [OSTI]

    Goddard III, William A.

    Hydrogen storage in LiAlH4 : Predictions of the crystal structures and reaction mechanisms in decomposition of the potential hydrogen storage material LiAlH4 . First, we explore the decomposition mechanism of monoclinic LiAlH4 into monoclinic Li3AlH6 plus face-centered cubic fcc Al and hydrogen. We find

  19. An Introduction to Quantum Control

    E-Print Network [OSTI]

    James, Matthew

    , stochastic control, quantum control, systems biology, networks, etc modern control #12;Quantum Control: Control of physical systems whose behaviour is dominated by the laws of quantum mechanics. 2003: Dowling of Quantum Control: controller quantum system control actions #12;· Closed loop - control actions depend

  20. Circumveiloped by Obscuritads. The nature of interpretation in quantum mechanics, hermeneutic circles and physical reality, with cameos of James Joyce and Jacques Derrida

    E-Print Network [OSTI]

    F. A. Muller

    2014-06-21T23:59:59.000Z

    The quest for finding the right interpretation of Quantum Mechanics (QM) is as old als QM and still has not ended, and may never end. The question what an interpretation of QM is has hardly ever been raised explicitly, let alone answered. We raise it and answer it. Then the quest for the right interpretation can continue self-consciously, for we then know exactly what we are after. We present a list of minimal requirements that something has to meet in order to qualify as an interpretation of QM. We also raise, as a side issue, the question how the discourse on the interpretation of QM relates to hermeneutics in Continental Philosophy.

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

    SciTech Connect (OSTI)

    Albayrak, Cigdem, E-mail: calbayrak@sinop.edu.tr; Kosar, Basak [Sinop University, Faculty of Education (Turkey); Odabasoglu, Mustafa [Pamukkale University, Chemical Technology Program (Turkey); Bueyuekguengoer, Orhan [Ondokuz Mayis University, Faculty of Arts and Sciences (Turkey)

    2010-12-15T23:59:59.000Z

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

  2. DFT --Das Future Tool ``Das Future Tool'' was the title of the group T-shirt1 that we

    E-Print Network [OSTI]

    Ziegler, Tom

    TRIBUTE DFT -- Das Future Tool ``Das Future Tool'' was the title of the group T-shirt1 that we had article ``Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics and considered it just another semi-empirical method.2 Tom, however, realized that DFT was ``Das Future Tool

  3. Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional Luis A. Agapito,1, 2

    E-Print Network [OSTI]

    Curtarolo, Stefano

    the true energy of the many-body system of the electrons and the approxi- mate energy that we can computeReformulation of DFT+U as a pseudo-hybrid Hubbard density functional Luis A. Agapito,1, 2 Stefano have seen two competing approaches unfold to address these problems: DFT+U and hybrid exact exchange

  4. Remarks on an attempted axiomatisation of Quantum Mechanics, due to Lucien Hardy, and Ten Theses on Hilbert's Sixth Problem and Quantum Measurement

    E-Print Network [OSTI]

    Joseph F. Johnson

    2006-06-15T23:59:59.000Z

    From the standpoint of Hilbert's Sixth Problem, which is the axiomatisation of Physics, the famous paper of Lucien Hardy's, Quantum Theory from Five Reasonable Axioms, is not relevant. The present paper argues that Hardy does not give a physical definition of `limit', and if we assume the usual mathematical definition of limit of a sequence, he fails to define a sequence in physical terms to which the usual definition is applicable. We argue that one should not, in fact, try to define probability in terms of the usual notion of limit of a sequence of results of a measurement because of seemingly insurmountable difficulties in axiomatising the notion of function or sequence in this context. Von Plato's and the authour's work (see http:arxiv.org/abs/quant-ph/0502124 and euclid.unh.edu/~jjohnson/axiomatics.html for larger context and further references) on the definition of physical probability needs to be used in this context. We conclude with ten theses on quantum measurement, from the standpoint of the Hilbert problem.

  5. Fabrication of planar quantum magnetic disk structure using electron beam lithography, reactive ion etching, and chemical mechanical polishing

    E-Print Network [OSTI]

    Fabrication of planar quantum magnetic disk structure using electron beam lithography, reactive ion, Department of Electrical Engineering, University of Minnesota, Minneapolis, Minnesota 55455 Received 2 June's size and location, and reactive ion etching was used to form an SiO2 template. Nickel electroplating

  6. InGaAs tunnel diodes for the calibration of semi-classical and quantum mechanical band-to-band tunneling models

    SciTech Connect (OSTI)

    Smets, Quentin; Verreck, Devin; Vandervorst, Wilfried; Groeseneken, Guido; Heyns, Marc M. [Imec, Kapeldreef 75, 3001 Heverlee (Belgium); KULeuven, 3001 Leuven (Belgium); Verhulst, Anne S.; Rooyackers, Rita; Merckling, Clément; Simoen, Eddy; Collaert, Nadine; Thean, Voon Y. [Imec, Kapeldreef 75, 3001 Heverlee (Belgium); Van De Put, Maarten; Sorée, Bart [Imec, Kapeldreef 75, 3001 Heverlee (Belgium); Universiteit Antwerpen, 2020 Antwerpen (Belgium)

    2014-05-14T23:59:59.000Z

    Promising predictions are made for III-V tunnel-field-effect transistor (FET), but there is still uncertainty on the parameters used in the band-to-band tunneling models. Therefore, two simulators are calibrated in this paper; the first one uses a semi-classical tunneling model based on Kane's formalism, and the second one is a quantum mechanical simulator implemented with an envelope function formalism. The calibration is done for In{sub 0.53}Ga{sub 0.47}As using several p+/intrinsic/n+ diodes with different intrinsic region thicknesses. The dopant profile is determined by SIMS and capacitance-voltage measurements. Error bars are used based on statistical and systematic uncertainties in the measurement techniques. The obtained parameters are in close agreement with theoretically predicted values and validate the semi-classical and quantum mechanical models. Finally, the models are applied to predict the input characteristics of In{sub 0.53}Ga{sub 0.47}As n- and p-lineTFET, with the n-lineTFET showing competitive performance compared to MOSFET.

  7. TjT^f'Dft Ris#-R-442 Department of Reactor

    E-Print Network [OSTI]

    Tf tf 4 otgiooRfc ©TjT^f'Dft Ris#-R-442 iK Department of Reactor Technology Annual Progress Report-R-442 DEPARTMENT OF REACTOR TECHNOLOGY ANNUAL PROGRESS REPORT 1 January - 31 December 1980 Abstract. The activities of the Department of Reactor Tech- nology at Riso during 1980 are described. The work is presented

  8. On the Quantum Aspects of Geophysics

    E-Print Network [OSTI]

    F. Darabi

    2004-10-10T23:59:59.000Z

    We introduce a simple quantum mechanical justification for the formation of folded mountains. It is very appealing to develop this idea to a theory of {\\it Quantum Geophysics}

  9. Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics

    E-Print Network [OSTI]

    Goddard III, William A.

    Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum barriers for intraoctahedral and interoctahedral proton transfers. We find activation energy Ea values of 0.48 and 0.49 eV for the intraoctahedral proton transfers on O­O edges 2.58 and 2.59 Å of ZrO6 and YO6

  10. Ab-initio friction forces on the nanoscale: A DFT study of fcc Cu(111)

    E-Print Network [OSTI]

    Wolloch, Michael; Mohn, Peter; Redinger, Josef; Vernes, András

    2014-01-01T23:59:59.000Z

    While there are a number of models that tackle the problem of calculating friction forces on the atomic level, providing a completely parameter-free approach remains a challenge. Here we present a quasi-static model to obtain an approximation to the nanofrictional response of dry, wearless systems based on quantum mechanical all-electron calculations. We propose a mechanism to allow dissipative sliding, which relies on atomic relaxations. We define two different ways of calculating the mean nanofriction force, both leading to an exponential friction-versus-load behavior for all sliding directions. Since our approach does not impose any limits on lengths and directions of the sliding paths, we investigate arbitrary sliding directions for an fcc Cu(111) interface and detect two periodic paths which form the upper and lower bound of nanofriction. For long aperiodic paths the friction force convergences to a value in between these limits. For low loads we retrieve the Derjaguin generalization of Amontons-Coulomb ...

  11. Some foundational aspects of quantum computers and quantum robots.

    SciTech Connect (OSTI)

    Benioff, P.; Physics

    1998-01-01T23:59:59.000Z

    This paper addresses foundational issues related to quantum computing. The need for a universally valid theory such as quantum mechanics to describe to some extent its own validation is noted. This includes quantum mechanical descriptions of systems that do theoretical calculations (i.e. quantum computers) and systems that perform experiments. Quantum robots interacting with an environment are a small first step in this direction. Quantum robots are described here as mobile quantum systems with on-board quantum computers that interact with environments. Included are discussions on the carrying out of tasks and the division of tasks into computation and action phases. Specific models based on quantum Turing machines are described. Differences and similarities between quantum robots plus environments and quantum computers are discussed.

  12. The Vacuum Structure, Special Relativity and Quantum Mechanics Revisited: a Field Theory No-Geometry Approach within the Lagrangian and Hamiltonian Formalisms. Part 2

    E-Print Network [OSTI]

    Nikolai N. Bogolubov, Jr.; Anatoliy K. Prykarpatsky

    2008-10-21T23:59:59.000Z

    The main fundamental principles characterizing the vacuum field structure are formulated and the modeling of the related vacuum medium and charged point particle dynamics by means of devised field theoretic tools are analyzed. The work is devoted to studying the vacuum structure, special relativity, electrodynamics of interacting charged point particles and quantum mechanics, and is a continuation of \\cite{BPT,BRT1}. Based on the vacuum field theory no-geometry approach, the Lagrangian and Hamiltonian reformulation of some alternative classical electrodynamics models is devised. The Dirac type quantization procedure, based on the canonical Hamiltonian formulation, is developed for some alternative electrodynamics models. Within an approach developed a possibility of the combined description both of electrodynamics and gravity is analyzed.

  13. Quantum Computing, Metrology, and Imaging

    E-Print Network [OSTI]

    Hwang Lee; Pavel Lougovski; Jonathan P. Dowling

    2005-06-17T23:59:59.000Z

    Information science is entering into a new era in which certain subtleties of quantum mechanics enables large enhancements in computational efficiency and communication security. Naturally, precise control of quantum systems required for the implementation of quantum information processing protocols implies potential breakthoughs in other sciences and technologies. We discuss recent developments in quantum control in optical systems and their applications in metrology and imaging.

  14. Quantum information processing in continuous time

    E-Print Network [OSTI]

    Childs, Andrew MacGregor, 1977-

    2004-01-01T23:59:59.000Z

    Quantum mechanical computers can solve certain problems asymptotically faster than any classical computing device. Several fast quantum algorithms are known, but the nature of quantum speedup is not well understood, and ...

  15. Revisiting HgCl2: A Solution- and Solid-State 199Hg NMR and ZORA-DFT Computational Study

    E-Print Network [OSTI]

    Taylor, Robert E; Carver, Colin T; Larsen, Ross E; Dmitrenko, Olga; Bai, Shi; Dybowski, Cecil

    2009-01-01T23:59:59.000Z

    7 (1997), 333-336. [26] R. E. Taylor, Concepts Magn. Reson.DFT Computational Study R. E. Taylor 1 *, Colin T. Carver2522 USA *Corresponding author: R. E. Taylor Email address:

  16. DFT-MD approach to TiO2/liquid interface systems for photocatalysis and dye-sensitised solar cell

    E-Print Network [OSTI]

    Katsumoto, Shingo

    DFT-MD approach to TiO2/liquid interface systems for photocatalysis and dye-sensitised solar cell- namics (MD) analysis of TiO2/solution in- terfaces related to photocatalysis and dye- sensitized solar

  17. Quantum Mechanical Treatment of Variable Molecular Composition: From "Alchemical" Changes of State Functions to Rational Compound Design

    E-Print Network [OSTI]

    Chang, K Y Samuel

    2015-01-01T23:59:59.000Z

    "Alchemical" interpolation paths, i.e.~coupling systems along fictitious paths that without realistic correspondence, are frequently used within materials and molecular modeling and simulation protocols for the estimation of relative changes in state functions such as free energies. We discuss alchemical changes in the context of quantum chemistry, and present illustrative numerical results for the changes of HOMO eigenvalues of the He atom due to a linear alchemical teleportation---the simultaneous annihilation and creation of nuclear charges at different locations. To demonstrate the predictive power of alchemical first order derivatives (Hellmann-Feynman) the covalent bond potential of hydrogen fluoride and hydrogen chloride is investigated, as well as the van-der-Waals binding in the water-water and water-hydrogen fluoride dimer, respectively. Based on converged electron densities for one configuration, the versatility of alchemical derivatives is exemplified for the screening of entire binding potentials...

  18. Decomposition Pathways of Tetraalkylammonium Hydroxides: Experimental and DFT Studies and Their Implications for Alkaline Exchange Fuel Cell Membranes

    SciTech Connect (OSTI)

    Pivovar, B. S.; Edson, J. B.; Macomber, C. S.; Long, H.; Boncella, J. M.

    2012-01-01T23:59:59.000Z

    The mechanism of the thermal decomposition of a series of alkyl trimethyl ammonium hydroxides ([RMe{sub 3}N][OH], R = Et, n-Pr, i-Bu, PhCH{sub 2}, Me{sub 3}CCH{sub 2}) was studied using TGA, evolved gas analysis and NMR spectroscopy due to the importance of these and related ions in anion exchange fuel cell membranes. Isotopic labeling with deuterium showed that deprotonation of the methyl groups of the ammonium ions by deuteroxide establishes a rapid equilibrium between the tetraalkyl ammonium ions and the nitrogen ylide species and water that scrambles the deuterium with the proton on the methyl groups. The products of the thermal decomposition when R = Et, n-Pr, i-Bu are predominately olefins arising from Hoffmann elimination, while the neopentyl substituted ammonium ion gives only neopentyl trimethyl amine and methanol, the products of S{sub N}2 attack of hydroxide on the methyl groups. DFT studies of these reactions confirm the relative activation barriers that are observed in the experimental decomposition studies.

  19. Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO2 and N2O4

    E-Print Network [OSTI]

    Goddard III, William A.

    States b Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Hypergolic bipropellants are fuel-oxidizer combinations that ignite spontaneously upon mixing at ambient it important to develop computa- tional fluid dynamics (CFD) models to gain insight into the influ- ence

  20. Effect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed and on-the-fly kinetic

    E-Print Network [OSTI]

    Ortiz, Michael

    across several disciplines such as surface chemistry and catalysis, applied physics, metallurgy and on-the-fly kinetic Monte Carlo simulations A. Ramasubramaniam Program in Applied and Computational) Department of Mechanical and Aerospace Engineering and Program in Applied and Computational Mathematics

  1. Quantum loop programs

    E-Print Network [OSTI]

    Mingsheng Ying; Yuan Feng

    2007-01-04T23:59:59.000Z

    Loop is a powerful program construct in classical computation, but its power is still not exploited fully in quantum computation. The exploitation of such power definitely requires a deep understanding of the mechanism of quantum loop programs. In this paper, we introduce a general scheme of quantum loops and describe its computational process. The notions of termination and almost termination are proposed for quantum loops, and the function computed by a quantum loop is defined. To show their expressive power, quantum loops are applied in describing quantum walks. Necessary and sufficient conditions for termination and almost termination of a general quantum loop on any mixed input state are presented. A quantum loop is said to be (almost) terminating if it (almost) terminates on any input state. We show that a quantum loop is almost terminating if and only if it is uniformly almost terminating. It is observed that a small disturbance either on the unitary transformation in the loop body or on the measurement in the loop guard can make any quantum loop (almost) terminating. Moreover, a representation of the function computed by a quantum loop is given in terms of finite summations of matrices. To illustrate the notions and results obtained in this paper, two simplest classes of quantum loop programs, one qubit quantum loops, and two qubit quantum loops defined by controlled gates, are carefully examined.

  2. Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum chemistry study using

    E-Print Network [OSTI]

    Sussman, Joel L.

    Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum earth metal ion±benzene complexes were performed using the density-functional theory (DFT) B3LYP and ab of the al- kaline earth metal ions to benzene may be attributed to s±p and p±p interactions, which are signi

  3. Strongly correlated quantum fluids: ultracold quantum gases, quantum chromodynamic plasmas and holographic duality

    E-Print Network [OSTI]

    Adams, Allan

    Strongly correlated quantum fluids are phases of matter that are intrinsically quantum mechanical and that do not have a simple description in terms of weakly interacting quasiparticles. Two systems that have recently ...

  4. DFT and time-resolved IR investigation of electron transfer between photogenerated 17- and 19-electron organometallic radicals

    SciTech Connect (OSTI)

    Cahoon, James B.; Kling, Matthias F.; Sawyer, Karma R.; Andersen, Lars K.; Harris, Charles B.

    2008-04-30T23:59:59.000Z

    The photochemical disproportionation mechanism of [CpW(CO){sub 3}]{sub 2} in the presence of Lewis bases PR{sub 3} was investigated on the nano- and microsecond time-scales with Step-Scan FTIR time-resolved infrared spectroscopy. 532 nm laser excitation was used to homolytically cleave the W-W bond, forming the 17-electron radicals CpW(CO){sub 3} and initiating the reaction. With the Lewis base PPh{sub 3}, disproportionation to form the ionic products CpW(CO){sub 3}PPh{sub 3}{sup +} and CpW(CO){sub 3}{sup -} was directly monitored on the microsecond time-scale. Detailed examination of the kinetics and concentration dependence of this reaction indicates that disproportionation proceeds by electron transfer from the 19-electron species CpW(CO){sub 3}PPh{sub 3} to the 17-electron species CpW(CO){sub 3}. This result is contrary to the currently accepted disproportionation mechanism which predicts electron transfer from the 19-electron species to the dimer [CpW(CO){sub 3}]{sub 2}. With the Lewis base P(OMe){sub 3} on the other hand, ligand substitution to form the product [CpW(CO){sub 2}P(OMe){sub 3}]{sub 2} is the primary reaction on the microsecond time-scale. Density Functional Theory (DFT) calculations support the experimental results and suggest that the differences in the reactivity between P(OMe){sub 3} and PPh{sub 3} are due to steric effects. The results indicate that radical-to-radical electron transfer is a previously unknown but important process for the formation of ionic products with the organometallic dimer [CpW(CO){sub 3}]{sub 2} and may also be applicable to the entire class of organometallic dimers containing a single metal-metal bond.

  5. Model checking quantum Markov chains

    E-Print Network [OSTI]

    Yuan Feng; Nengkun Yu; Mingsheng Ying

    2013-11-14T23:59:59.000Z

    Although the security of quantum cryptography is provable based on the principles of quantum mechanics, it can be compromised by the flaws in the design of quantum protocols and the noise in their physical implementations. So, it is indispensable to develop techniques of verifying and debugging quantum cryptographic systems. Model-checking has proved to be effective in the verification of classical cryptographic protocols, but an essential difficulty arises when it is applied to quantum systems: the state space of a quantum system is always a continuum even when its dimension is finite. To overcome this difficulty, we introduce a novel notion of quantum Markov chain, specially suited to model quantum cryptographic protocols, in which quantum effects are entirely encoded into super-operators labelling transitions, leaving the location information (nodes) being classical. Then we define a quantum extension of probabilistic computation tree logic (PCTL) and develop a model-checking algorithm for quantum Markov chains.

  6. Model checking quantum Markov chains

    E-Print Network [OSTI]

    Feng, Yuan; Ying, Mingsheng

    2012-01-01T23:59:59.000Z

    Although the security of quantum cryptography is provable based on the principles of quantum mechanics, it can be compromised by the flaws in the design of quantum protocols and the noise in their physical implementations. So, it is indispensable to develop techniques of verifying and debugging quantum cryptographic systems. Model-checking has proved to be effective in the verification of classical cryptographic protocols, but an essential difficulty arises when it is applied to quantum systems: the state space of a quantum system is always a continuum even when its dimension is finite. To overcome this difficulty, we introduce a novel notion of quantum Markov chain, specially suited to model quantum cryptographic protocols, in which quantum effects are entirely encoded into super-operators labelling transitions, leaving the location information (nodes) being classical. Then we define a quantum extension of probabilistic computation tree logic (PCTL) and develop a model-checking algorithm for quantum Markov c...

  7. Quantum dice

    SciTech Connect (OSTI)

    Sassoli de Bianchi, Massimiliano, E-mail: autoricerca@gmail.com

    2013-09-15T23:59:59.000Z

    In a letter to Born, Einstein wrote [42]: “Quantum mechanics is certainly imposing. But an inner voice tells me that it is not yet the real thing. The theory says a lot, but does not really bring us any closer to the secret of the ‘old one.’ I, at any rate, am convinced that He does not throw dice.” In this paper we take seriously Einstein’s famous metaphor, and show that we can gain considerable insight into quantum mechanics by doing something as simple as rolling dice. More precisely, we show how to perform measurements on a single die, to create typical quantum interference effects, and how to connect (entangle) two identical dice, to maximally violate Bell’s inequality. -- Highlights: •Rolling a die is a quantum process admitting a Hilbert space representation. •Rolling experiments with a single die can produce interference effects. •Two connected dice can violate Bell’s inequality. •Correlations need to be created by the measurement, to violate Bell’s inequality.

  8. Mimicking Time Evolution within a Quantum Ground State: Ground-State Quantum Computation, Cloning, and Teleportation

    E-Print Network [OSTI]

    Ari Mizel

    2003-12-09T23:59:59.000Z

    Ground-state quantum computers mimic quantum mechanical time evolution within the amplitudes of a time-independent quantum state. We explore the principles that constrain this mimicking. A no-cloning argument is found to impose strong restrictions. It is shown, however, that there is flexibility that can be exploited using quantum teleportation methods to improve ground-state quantum computer design.

  9. Ab-initio friction forces on the nanoscale: A DFT study of fcc Cu(111)

    E-Print Network [OSTI]

    Michael Wolloch; Gregor Feldbauer; Peter Mohn; Josef Redinger; András Vernes

    2014-08-26T23:59:59.000Z

    While there are a number of models that tackle the problem of calculating friction forces on the atomic level, providing a completely parameter-free approach remains a challenge. Here we present a quasi-static model to obtain an approximation to the nanofrictional response of dry, wearless systems based on quantum mechanical all-electron calculations. We propose a mechanism to allow dissipative sliding, which relies on atomic relaxations. We define two different ways of calculating the mean nanofriction force, both leading to an exponential friction-versus-load behavior for all sliding directions. Since our approach does not impose any limits on lengths and directions of the sliding paths, we investigate arbitrary sliding directions for an fcc Cu(111) interface and detect two periodic paths which form the upper and lower bound of nanofriction. For long aperiodic paths the friction force convergences to a value in between these limits. For low loads we retrieve the Derjaguin generalization of Amontons-Coulomb kinetic friction law which appears to be valid all the way down to the nanoscale. We observe a non-vanishing Derjaguin-offset even for atomically flat surfaces in dry contact.

  10. Dynamics of observables and exactly solvable quantum problems: Using time-dependent density functional theory to control quantum systems

    E-Print Network [OSTI]

    Mehdi Farzanehpour; I. V. Tokatly

    2015-06-29T23:59:59.000Z

    We use analytic (current) density-potential maps of time-dependent (current) density functional theory (TD(C)DFT) to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control signal) and the corresponding solution of the Schr\\"odinger equation are parametrized analytically in terms of the basic TD(C)DFT observables. We describe the general reconstruction strategy and illustrate it with a number of explicit examples. First we consider the real space one-particle dynamics driven by a time-dependent electromagnetic field and recover, from the general TDDFT reconstruction formulas, the known exact solution for a driven oscillator with a time-dependent frequency. Then we use analytic maps of the lattice TD(C)DFT to control quantum dynamics in a discrete space. As a first example we construct a time-dependent potential which generates prescribed dynamics on a tight-binding chain. Then our method is applied to the dynamics of spin-1/2 driven by a time dependent magnetic field. We design an analytic control pulse that transfers the system from the ground to excited state and vice versa. This pulse generates the spin flip thus operating as a quantum NOT gate.

  11. Molecular simulations studies of gas adsorption in metal–organic frameworks 

    E-Print Network [OSTI]

    Chen, Linjiang

    2014-06-30T23:59:59.000Z

    Using computational tools ranging from molecular simulations – including both Monte Carlo and molecular dynamics methods – to quantum mechanical (QM) calculations (primarily at density functional theory (DFT) level), ...

  12. aggression control mechanisms: Topics by E-print Network

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

    A feedback mechanism based on hamiltonian tracking Quantum Physics (arXiv) Summary: Enviroment - caused dissipation disrupts the hamiltonian evolution of all quantum systems...

  13. autocrine feedback mechanism: Topics by E-print Network

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

    A feedback mechanism based on hamiltonian tracking Quantum Physics (arXiv) Summary: Enviroment - caused dissipation disrupts the hamiltonian evolution of all quantum systems...

  14. Simulating the Quantum Magnet

    E-Print Network [OSTI]

    Axel Friedenauer; Hector Schmitz; Jan Tibor Glückert; Diego Porras; Tobias Schätz

    2008-02-27T23:59:59.000Z

    To gain deeper insight into the dynamics of complex quantum systems we need a quantum leap in computer simulations. We can not translate quantum behaviour arising with superposition states or entanglement efficiently into the classical language of conventional computers. The final solution to this problem is a universal quantum computer [1], suggested in 1982 and envisioned to become functional within the next decade(s); a shortcut was proposed via simulating the quantum behaviour of interest in a different quantum system, where all parameters and interactions can be controlled and the outcome detected sufficiently well. Here we study the feasibility of a quantum simulator based on trapped ions [2]. We experimentally simulate the adiabatic evolution of the smallest non-trivial spin system from the paramagnetic into the (anti-)ferromagnetic order with a quantum magnetisation for two spins of 98%, controlling and manipulating all relevant parameters of the Hamiltonian independently via electromagnetic fields. We prove that the observed transition is not driven by thermal fluctuations, but of quantum mechanical origin, the source of quantum fluctuations in quantum phase transitions [3]. We observe a final superposition state of the two degenerate spin configurations for the ferromagnetic and the antiferromagnetic order, respectively. These correspond to deterministically entangled states achieved with a fidelity up to 88%. Our work demonstrates a building block for simulating quantum spin-Hamiltonians with trapped ions. The method has potential for scaling to a higher number of coupled spins [2].

  15. Superradiant Quantum Heat Engine

    E-Print Network [OSTI]

    Ali Ü. C. Hardal; Özgür E. Müstecapl?oglu

    2015-04-22T23:59:59.000Z

    Quantum physics revolutionized classical disciplines of mechanics, statistical physics, and electrodynamics. One branch of scientific knowledge however seems untouched: thermodynamics. Major motivation behind thermodynamics is to develop efficient heat engines. Technology has a trend to miniaturize engines, reaching to quantum regimes. Development of quantum heat engines (QHEs) requires emerging field of quantum thermodynamics. Studies of QHEs debate whether quantum coherence can be used as a resource. We explore an alternative where it can function as an effective catalyst. We propose a QHE which consists of a photon gas inside an optical cavity as the working fluid and quantum coherent atomic clusters as the fuel. Utilizing the superradiance, where a cluster can radiate quadratically faster than a single atom, we show that the work output becomes proportional to the square of the number of the atoms. In addition to practical value of cranking up QHE, our result is a fundamental difference of a quantum fuel from its classical counterpart.

  16. Trajectories without quantum uncertainties

    E-Print Network [OSTI]

    Eugene S. Polzik; Klemens Hammerer

    2014-05-13T23:59:59.000Z

    A common knowledge suggests that trajectories of particles in quantum mechanics always have quantum uncertainties. These quantum uncertainties set by the Heisenberg uncertainty principle limit precision of measurements of fields and forces, and ultimately give rise to the standard quantum limit in metrology. With the rapid developments of sensitivity of measurements these limits have been approached in various types of measurements including measurements of fields and acceleration. Here we show that a quantum trajectory of one system measured relatively to the other "reference system" with an effective negative mass can be quantum uncertainty--free. The method crucially relies on the generation of an Einstein-Podolsky-Rosen entangled state of two objects, one of which has an effective negative mass. From a practical perspective these ideas open the way towards force and acceleration measurements at new levels of sensitivity far below the standard quantum limit.

  17. Quantum Field Theory and Representation Theory

    E-Print Network [OSTI]

    Woit, Peter

    Quantum Field Theory and Representation Theory Peter Woit woit@math.columbia.edu Department of Mathematics Columbia University Quantum Field Theory and Representation Theory ­ p.1 #12;Outline of the talk · Quantum Mechanics and Representation Theory: Some History Quantum Field Theory and Representation Theory

  18. Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies

    E-Print Network [OSTI]

    Goddard III, William A.

    Chemisorption of (CHx and C2Hy) Hydrocarbons on Pt(111) Clusters and Surfaces from DFT Studies Timo that these hydrocarbons all bind covalently (-bonds) to the surface, in agreement with the studies by Kua and Goddard on small Pt clusters. In nearly every case the structure of the adsorbed hydrocarbon achieves a saturated

  19. The DFT+Umol method and its application to the adsorption of CO on platinum model clusters

    SciTech Connect (OSTI)

    Soini, Thomas M.; Krüger, Sven [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany)] [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany); Rösch, Notker, E-mail: roesch@mytum.de [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany) [Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching (Germany); Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, No. 16-16 Connexis, Singapore 138632 (Singapore)

    2014-05-07T23:59:59.000Z

    Semi-local DFT approximations are well-known for their difficulty with describing the correct site preference for the adsorption of CO molecules on (111) surfaces of several late transition metals. To address this problem originating from a residual self-interaction in the CO LUMO, we present the DFT+Umol approach which generalizes the empirical DFT+U correction to fragment molecular orbitals. This correction is applied to examine CO adsorption energies at various sites on the (111) facets of cuboctahedral clusters Pt{sub m}(CO){sub 8} (m = 79, 140, 225). The DFT+Umol correction leaves the electronic ground state of metal clusters, in particular their d-band structure, essentially unchanged, affecting almost exclusively the energy of the CO LUMO. As a result, that correction is significantly stronger for complexes at hollow sites, hence increases the propensity for adsorption at top sites. We also analyze competing edge effects on the (111) facets of the cluster models.

  20. Gravitomagnetism and Spinor Quantum Mechanics

    SciTech Connect (OSTI)

    Adler, Ronald J.; /Stanford U., HEPL /San Francisco State U.; Chen, Pisin; /Taiwan, Natl. Taiwan U. /KIPAC, Menlo Park /SLAC; Varani, Elisa; /Unlisted; ,

    2012-09-14T23:59:59.000Z

    We give a systematic treatment of a spin 1=2 particle in a combined electromagnetic field and a weak gravitational field that is produced by a slowly moving matter source. This paper continues previous work on a spin zero particle, but it is largely self-contained and may serve as an introduction to spinors in a Riemann space. The analysis is based on the Dirac equation expressed in generally covariant form and coupled minimally to the electromagnetic field. The restriction to a slowly moving matter source, such as the earth, allows us to describe the gravitational field by a gravitoelectric (Newtonian) potential and a gravitomagnetic (frame-dragging) vector potential, the existence of which has recently been experimentally verified. Our main interest is the coupling of the orbital and spin angular momenta of the particle to the gravitomagnetic field. Specifically we calculate the gravitational gyromagnetic ratio as g{sub g} = 1 ; this is to be compared with the electromagnetic gyromagnetic ratio of g{sub e} = 2 for a Dirac electron.

  1. Large scale quantum mechanical enzymology

    E-Print Network [OSTI]

    Lever, Greg

    2014-10-07T23:59:59.000Z

    , during which many words of wisdom were imparted on me that I shall remember for a long time. Of course I can not forget my office mates who have always made TCM fun and interesting who, in chronological order, are Sam, Emma, Andrew, Daniel, Gen, Edgar...

  2. Study of the growth mechanisms of GaN/(Al, Ga)N quantum dots: Correlation between structural and optical properties

    SciTech Connect (OSTI)

    Sergent, S. [CRHEA-CNRS, Rue Bernard Gregory, Sophia Antipolis, 06560 Valbonne (France); Universite de Nice Sophia Antipolis, Parc Valrose, F-06102 Nice Cedex 2 (France); Damilano, B.; Huault, T.; Brault, J.; Tottereau, O.; Vennegues, P.; Leroux, M.; Semond, F.; Massies, J. [CRHEA-CNRS, Rue Bernard Gregory, Sophia Antipolis, 06560 Valbonne (France); Korytov, M.

    2011-03-01T23:59:59.000Z

    The ammonia-based molecular beam epitaxy of GaN/(Al, Ga)N quantum dots is investigated using reflection high-energy electron diffraction, atomic force microscopy, transmission electron microscopy and photoluminescence. The main steps of the formation kinetics are identified and the influence of diffusion and evaporation processes on both the quantum dot and the wetting layer morphology is addressed. The correlation between the optical and structural properties of such structures finally allows for the analysis of matter exchanges between the quantum dots and the wetting layer during capping.

  3. DFT Investigation of Osmium Terpyridinyl Complexes as Potential Optical Limiting Materials

    E-Print Network [OSTI]

    Alok, Shashwat

    2015-01-01T23:59:59.000Z

    The development of optical power limiting materials is important to protect individuals or materials from intense laser irradiation. The photophysical behavior of Os(II) polypyridinyl complexes having aromatic hydrocarbon terpyridyl ligands has received considerable attention as systems exhibiting intramolecular energy transfer to yield a long excited states lifetime. Here we present a focused discussion to illustrate the photophysical behavior of transition metal complexes with modified terpyridyl ligands, utilizing density functional theory. Our DFT studies of the excited state behavior of Os(II) complexes containing pyrene-vinylene derived terpyridine (pyr-v-tpy) ligands can be applied to the development of optical limiting materials controlling the laser power at longer wavelength range.

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

    SciTech Connect (OSTI)

    Vijayakumar, M.; Hu, Jian Z.

    2013-10-15T23:59:59.000Z

    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.

  5. Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

    E-Print Network [OSTI]

    Nakata, Ayako; Miyazaki, Tsuyoshi

    2015-01-01T23:59:59.000Z

    We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within a cutoff, have been recently proposed to reduce the number of support functions to the minimal basis while keeping the accuracy of a large basis [J. Chem. Theory Comput., 2014, 10, 4813]. The coefficients were determined by using the local filter diagonalization (LFD) method [Phys. Rev. B, 2009, 80, 205104]. We analyse the effect of numerical optimization of the coefficients produced by the LFD method. Tests on crystalline silicon, a benzene molecule and hydrated DNA systems show that the optimization improves the accuracy of the multi-site support functions with small cutoffs. It is also confirmed that the optimization guarantees the variational energy minimizations with multi-site support functions.

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

    SciTech Connect (OSTI)

    Desnavi, Sameerah, E-mail: sameerah-desnavi@zhcet.ac.in [Department of Electronic Engineering, ZHCET, Aligarh Muslim University, Aligarh-202002 (India); Chakraborty, Brahmananda; Ramaniah, Lavanya M. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

    2014-04-24T23:59:59.000Z

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

  7. Superradiant Quantum Heat Engine

    E-Print Network [OSTI]

    Ali Ü. C. Hardal; Özgür E. Müstecapl?oglu

    2015-03-12T23:59:59.000Z

    Quantum physics has revolutionized the classical disciplines of mechanics, statistical physics, and electrodynamics. It modernized our society with many advances such as lasers and transistors. One branch of scientific knowledge however seems untouched: thermodynamics. Major motivation behind thermodynamics is to develop efficient heat engines. Technology has a trend to miniaturize engines, reaching to the quantum regimes. Inevitably, development of quantum heat engines (QHEs) requires investigations of thermodynamical principles from quantum mechanical perspective, and motivates the emerging field of quantum thermodynamics. Studies of QHEs debate on whether quantum coherence can be used as a resource. We explore an alternative that quantum coherence can be a catalyst. We propose a QHE which consists of a photon gas inside an optical cavity as the working fluid and quantum coherent atomic clusters as the fuel. Utilizing the superradiance, where a cluster can radiate quadratically faster than a single atom, we show that the work capability of the QHE becomes proportional to the square of the number of the atoms. In addition to practical value of cranking up a QHE, our results reveal a fundamental difference of a quantum fuel from its classical counterpart.

  8. Fault-tolerant quantum computation

    E-Print Network [OSTI]

    Shor, P W

    1996-01-01T23:59:59.000Z

    Recently, it was realized that use of the properties of quantum mechanics might speed up certain computations dramatically. Interest in quantum computation has since been growing. One of the main difficulties of realizing quantum computation is that decoherence tends to destroy the information in a superposition of states in a quantum computer, thus making long computations impossible. A futher difficulty is that inaccuracies in quantum state transformations throughout the computation accumulate, rendering the output of long computations unreliable. It was previously known that a quantum circuit with t gates could tolerate O(1/t) amounts of inaccuracy and decoherence per gate. We show, for any quantum computation with t gates, how to build a polynomial size quantum circuit that can tolerate O(1/(log t)^c) amounts of inaccuracy and decoherence per gate, for some constant c. We do this by showing how to compute using quantum error correcting codes. These codes were previously known to provide resistance to erro...

  9. Einstein and the Quantum

    E-Print Network [OSTI]

    Virendra Singh

    2005-10-24T23:59:59.000Z

    We review here the main contributions of Einstein to the quantum theory. To put them in perspective we first give an account of Physics as it was before him. It is followed by a brief account of the problem of black body radiation which provided the context for Planck to introduce the idea of quantum. Einstein's revolutionary paper of 1905 on light-quantum hypothesis is then described as well as an application of this idea to the photoelectric effect. We next take up a discussion of Einstein's other contributions to old quantum theory. These include (i) his theory of specific heat of solids, which was the first application of quantum theory to matter, (ii) his discovery of wave-particle duality for light and (iii) Einstein's A and B coefficients relating to the probabilities of emission and absorption of light by atomic systems and his discovery of radiation stimulated emission of light which provides the basis for laser action. We then describe Einstein's contribution to quantum statistics viz Bose-Einstein Statistics and his prediction of Bose-Einstein condensation of a boson gas. Einstein played a pivotal role in the discovery of Quantum mechanics and this is briefly mentioned. After 1925 Einstein's contributed mainly to the foundations of Quantum Mechanics. We choose to discuss here (i) his Ensemble (or Statistical) Interpretation of Quantum Mechanics and (ii) the discovery of Einstein-Podolsky-Rosen (EPR) correlations and the EPR theorem on the conflict between Einstein-Locality and the completeness of the formalism of Quantum Mechanics. We end with some comments on later developments.

  10. Quantum Transport in Misoriented Layers of Graphene: Physics and Device Applications

    E-Print Network [OSTI]

    Habib, K M Masum

    2013-01-01T23:59:59.000Z

    calculation of electronic structures are performed with the ab initio quantum mechanical molecular dynamics,

  11. Influence of temperature on the mechanism of carrier injection in light-emitting diodes based on InGaN/GaN multiple quantum wells

    SciTech Connect (OSTI)

    Prudaev, I. A., E-mail: jaia@pochta.ru; Golygin, I. Yu.; Shirapov, S. B.; Romanov, I. S.; Khludkov, S. S.; Tolbanov, O. P. [Tomsk State University (Russian Federation)] [Tomsk State University (Russian Federation)

    2013-10-15T23:59:59.000Z

    The experimental current-voltage characteristics and dependences of the external quantum yield on the current density of light-emitting diodes based on InGaN/GaN multiple quantum wells for the wide temperature range T = 10-400 K are presented. It is shown that, at low-temperatures T < 100 K, the injection of holes into the quantum wells occurs from localized acceptor states. The low-temperature injection of electrons into p-GaN occurs due to quasi-ballistic transport in the region of multiple quantum wells. An increase in temperature leads to an increase in the current which is governed by thermally activated hole and electron injection from the allowed bands of GaN.

  12. Photonic quantum technologies

    E-Print Network [OSTI]

    Jeremy L. O'Brien; Akira Furusawa; Jelena Vu?kovi?

    2010-03-20T23:59:59.000Z

    The first quantum technology, which harnesses uniquely quantum mechanical effects for its core operation, has arrived in the form of commercially available quantum key distribution systems that achieve enhanced security by encoding information in photons such that information gained by an eavesdropper can be detected. Anticipated future quantum technologies include large-scale secure networks, enhanced measurement and lithography, and quantum information processors, promising exponentially greater computation power for particular tasks. Photonics is destined for a central role in such technologies owing to the need for high-speed transmission and the outstanding low-noise properties of photons. These technologies may use single photons or quantum states of bright laser beams, or both, and will undoubtably apply and drive state-of-the-art developments in photonics.

  13. Some Studies in Noncommutative Quantum Field Theories

    E-Print Network [OSTI]

    Sunandan Gangopadhyay

    2008-06-12T23:59:59.000Z

    The central theme of this thesis is to study some aspects of noncommutative quantum mechanics and noncommutative quantum field theory. We explore how noncommutative structures can emerge and study the consequences of such structures in various physical models.

  14. Quantum Equivalence and Quantum Signatures in Heat Engines

    E-Print Network [OSTI]

    Raam Uzdin; Amikam Levy; Ronnie Kosloff

    2015-04-15T23:59:59.000Z

    Quantum heat engines (QHE) are thermal machines where the working substance is quantum. In the extreme case the working medium can be a single particle or a few level quantum system. The study of QHE has shown a remarkable similarity with the standard thermodynamical models, thus raising the issue what is quantum in quantum thermodynamics. Our main result is thermodynamical equivalence of all engine type in the quantum regime of small action. They have the same power, the same heat, the same efficiency, and they even have the same relaxation rates and relaxation modes. Furthermore, it is shown that QHE have quantum-thermodynamic signature, i.e thermodynamic measurements can confirm the presence of quantum coherence in the device. The coherent work extraction mechanism enables power outputs that greatly exceed the power of stochastic (dephased) engines.

  15. Minimal Self-Contained Quantum Refrigeration Machine Based on Four Quantum Dots

    E-Print Network [OSTI]

    Davide Venturelli; Rosario Fazio; Vittorio Giovannetti

    2013-06-22T23:59:59.000Z

    We present a theoretical study of an electronic quantum refrigerator based on four quantum dots arranged in a square configuration, in contact with as many thermal reservoirs. We show that the system implements the basic minimal mechanism for acting as a self-contained quantum refrigerator, by demonstrating heat extraction from the coldest reservoir and the cooling of the nearby quantum-dot.

  16. Lowering barriers in surface reactions through concerted reaction mechanisms Sung Sakong,1

    E-Print Network [OSTI]

    Ulm, Universität

    role in the energy storage and conversion in renewable energy systems [1]. Hence an understanding storage and conversion. All total energy calculations presented in this paper are based on periodic DFT: Surface chemistry, reaction mechanisms, density functional calculations, methanol, hydrogen I

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

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

    Concepcion, Javier J. [Brookhaven National Lab. (BNL), Upton, NY (United States); Zhong, Diane K. [Brookhaven National Lab. (BNL), Upton, NY (United States); Szalda, David J. [Baruch College, New York, NY (United States); Muckerman, James T. [Brookhaven National Lab. (BNL), Upton, NY (United States); Fujita, Etsuko [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2015-01-01T23:59:59.000Z

    We describe here a combined solution-surface-DFT calculations study for complexes of the type [Ru(bda)(L)?] 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)?], revealing key features unavailable from solution studies with sacrificial oxidants.

  18. Coherent states in the quantum multiverse

    E-Print Network [OSTI]

    S. Robles-Perez; Y. Hassouni; P. F. Gonzalez-Diaz

    2009-11-24T23:59:59.000Z

    In this paper, we study the role of coherent states in the realm of quantum cosmology, both in a second-quantized single universe and in a third-quantized quantum multiverse. In particular, most emphasis will be paid to the quantum description of multiverses made up of accelerated universes. We have shown that the quantum states involved at a quantum mechanical multiverse whose single universes are accelerated are given by squeezed states having no classical analogs.

  19. Physical process Mechanical mechanisms

    E-Print Network [OSTI]

    Berlin,Technische Universität

    1 Physical process Generation · Mechanical mechanisms F = m·a · Electric/Magnetic mechanisms F = B·i·l · Fluid dynamic/Hydraulic mechanisms q, p, ij · Thermal/Optical #12;2 Source unit

  20. Who named the quantum defect?

    SciTech Connect (OSTI)

    Rau, A.R.P. [Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Physics and Astronomy; Inokuti, M. [Argonne National Lab., IL (United States). Physics Div.

    1997-08-01T23:59:59.000Z

    The notion of the quantum defect is important in atomic and molecular spectroscopy and also in unifying spectroscopy with collision theory. In the latter context, the quantum defect may be viewed as an ancestor of the phase shift. However, the origin of the term quantum defect does not seem to be explained in standard textbooks. It occurred in a 1921 paper by Schroedinger, preceding quantum mechanics, yet giving the correct meaning as an index of the short-range interactions with the core of an atom. The authors present the early history of the quantum-defect idea, and sketch its recent developments.

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

    SciTech Connect (OSTI)

    Kosar, B., E-mail: bkosar@omu.edu.tr; Albayrak, C. [Sinop University, Faculty of Education (Turkey); Odabasoglu, M. [Pamukkale University, Chemistry Program (Turkey); Bueyuekguengoer, O. [Ondokuz Mayis University, Faculty of Arts and Sciences (Turkey)

    2010-12-15T23:59:59.000Z

    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.

  2. Intrinsic Time Quantum Geometrodynamics

    E-Print Network [OSTI]

    Eyo Eyo Ita III; Chopin Soo; Hoi-Lai Yu

    2015-02-06T23:59:59.000Z

    Quantum Geometrodynamics with intrinsic time development and momentric variables is presented. An underlying SU(3) group structure at each spatial point regulates the theory. The intrinsic time behavior of the theory is analyzed, together with its ground state and primordial quantum fluctuations. Cotton-York potential dominates at early times when the universe was small; the ground state naturally resolves Penrose's Weyl Curvature Hypothesis, and thermodynamic and gravitational `arrows of time' point in the same direction. Ricci scalar potential corresponding to Einstein's General Relativity emerges as a zero-point energy contribution. A new set of fundamental commutation relations without Planck's constant emerges from the unification of Gravitation and Quantum Mechanics.

  3. Intrinsic Time Quantum Geometrodynamics

    E-Print Network [OSTI]

    Ita, Eyo Eyo; Yu, Hoi-Lai

    2015-01-01T23:59:59.000Z

    Quantum Geometrodynamics with intrinsic time development and momentric variables is presented. An underlying SU(3) group structure at each spatial point regulates the theory. The intrinsic time behavior of the theory is analyzed, together with its ground state and primordial quantum fluctuations. Cotton-York potential dominates at early times when the universe was small; the ground state naturally resolves Penrose's Weyl Curvature Hypothesis, and thermodynamic and gravitational `arrows of time' point in the same direction. Ricci scalar potential corresponding to Einstein's General Relativity emerges as a zero-point energy contribution. A new set of fundamental canonical commutation relations without Planck's constant emerges from the unification of Gravitation and Quantum Mechanics.

  4. The Static Quantum Multiverse

    E-Print Network [OSTI]

    Yasunori Nomura

    2012-05-26T23:59:59.000Z

    We consider the multiverse in the intrinsically quantum mechanical framework recently proposed in Refs. [1,2]. By requiring that the principles of quantum mechanics are universally valid and that physical predictions do not depend on the reference frame one chooses to describe the multiverse, we find that the multiverse state must be static---in particular, the multiverse does not have a beginning or end. We argue that, despite its naive appearance, this does not contradict observation, including the fact that we observe that time flows in a definite direction. Selecting the multiverse state is ultimately boiled down to finding normalizable solutions to certain zero-eigenvalue equations, analogous to the case of the hydrogen atom. Unambiguous physical predictions would then follow, according to the rules of quantum mechanics.

  5. On geometry influence on the behavior of a quantum mechanical scalar particle with intrinsic structure in external magnetic and electric fields

    E-Print Network [OSTI]

    O. V. Veko; K. V. Kazmerchuk; E. M. Ovsiyuk; V. V. Kisel; V. M. Red'kov

    2014-11-07T23:59:59.000Z

    Relativistic theory of the Cox's scalar not point-like particle with intrinsic structure is developed on the background of arbitrary curved space-time. It is shown that in the most general form, the extended Proca-like tensor first order system of equations contains non minimal interaction terms through electromagnetic tensor F_{\\alpha \\beta} and Ricci tensor R_{\\alpha \\beta}. In relativistic Cox's theory, the limiting procedure to non-relativistic approximation is performed in a special class of curved space-time models. This theory is specified in simple geometrical backgrounds: Euclid's, Lobachevsky's, and Rie\\-mann's. Wave equation for the Cox's particle is solved exactly in presence of external uniform magnetic and electric fields in the case of Minkowski space. Non-trivial additional structure of the particle modifies the frequency of a quantum oscillator arising effectively in presence if external magnetic field. Extension of these problems to the case of the hyperbolic Lobachevsky space is examined. In presence of the magnetic field, the quantum problem in radial variable has been solved exactly; the quantum motion in z-direction is described by 1-dimensional Schr\\"{o}dinger-like equation in an effective potential which turns out to be too difficult for analytical treatment. In the presence of electric field, the situation is similar. The same analysis has been performed for spherical Riemann space model.

  6. Quantum Locality?

    SciTech Connect (OSTI)

    Stapp, Henry

    2011-11-10T23:59:59.000Z

    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.

  7. Noncommutative Quantum Field Theories

    E-Print Network [OSTI]

    H. O. Girotti

    2003-03-19T23:59:59.000Z

    We start by reviewing the formulation of noncommutative quantum mechanics as a constrained system. Then, we address to the problem of field theories defined on a noncommutative space-time manifold. The Moyal product is introduced and the appearance of the UV/IR mechanism is exemplified. The emphasis is on finding and analyzing noncommutative quantum field theories which are renormalizable and free of nonintegrable infrared singularities. In this last connection we give a detailed discussion of the quantization of the noncommutative Wess-Zumino model as well as of its low energy behavior.

  8. Quantum Plasma Model with Hydrodynamical Phase Transition

    E-Print Network [OSTI]

    Introduction The quantum Jellium model is a system of electrons, interacting via Coulomb forces both with one of Fourier's law of heat conduction for a certain model of interacting atoms, the passage from quantum. The object of the present article is to provide a further quantum mechanical treatment of * Partially

  9. On quantum theories of the mind

    E-Print Network [OSTI]

    Henry P. Stapp

    1997-11-26T23:59:59.000Z

    Replies are given to arguments advanced in this journal that claim to show that it is to nonlinear classical mechanics rather than quantum mechanics that one must look for the physical underpinnings of consciousness.

  10. Quantum realism and quantum surrealism

    E-Print Network [OSTI]

    Mateus Araújo

    2014-08-29T23:59:59.000Z

    In this thesis we explore the questions of what should be considered a "classical" theory, and which aspects of quantum theory cannot be captured by any theory that respects our intuition of classicality. This exploration is divided in two parts: in the first we review classical results of the literature, such as the Kochen-Specker theorem, von Neumann's theorem, Gleason's theorem, as well as more recent ideas, such as the distinction between $\\psi$-ontic and $\\psi$-epistemic ontological models, Spekkens' definition of contextuality, Hardy's ontological excess baggage theorem and the PBR theorem. The second part is concerned with pinning down what should be the "correct" definition of contextuality. We settle down on the definition advocated by Abramsky and Branderburger, motivated by the Fine theorem, and show the connection of this definition with the work of George Boole. This definition allows us to unify the notions of locality and noncontextuality, and use largely the same tools to characterize how quantum mechanics violates these notions of classicality. Exploring this formalism, we find a new family of noncontextuality inequalities. We conclude by reviewing the notion of state-independent contextuality.

  11. Quantum Information Science and Nanotechnology

    E-Print Network [OSTI]

    Alexander Yu. Vlasov

    2009-03-06T23:59:59.000Z

    In this note is touched upon an application of quantum information science (QIS) in nanotechnology area. The laws of quantum mechanics may be very important for nano-scale objects. A problem with simulating of quantum systems is well known and quantum computer was initially suggested by R. Feynman just as the way to overcome such difficulties. Mathematical methods developed in QIS also may be applied for description of nano-devices. Few illustrative examples are mentioned and they may be related with so-called fourth generation of nanotechnology products.

  12. Quantum Lyapunov Exponents

    E-Print Network [OSTI]

    P. Falsaperla; G. Fonte; G. Salesi

    2007-01-16T23:59:59.000Z

    We show that it is possible to associate univocally with each given solution of the time-dependent Schroedinger equation a particular phase flow ("quantum flow") of a non-autonomous dynamical system. This fact allows us to introduce a definition of chaos in quantum dynamics (quantum chaos), which is based on the classical theory of chaos in dynamical systems. In such a way we can introduce quantities which may be appelled "Quantum Lyapunov Exponents". Our approach applies to a non-relativistic quantum-mechanical system of n charged particles; in the present work numerical calculations are performed only for the hydrogen atom. In the computation of the trajectories we first neglect the spin contribution to chaos, then we consider the spin effects in quantum chaos. We show how the quantum Lyapunov exponents can be evaluated and give several numerical results which describe some properties found in the present approach. Although the system is very simple and the classical counterpart is regular, the most non-stationary solutions of the corresponding Schroeodinger equation are "chaotic" according to our definition.

  13. An investigation of precision and scaling issues in nuclear spin and trapped-ion quantum simulators

    E-Print Network [OSTI]

    Clark, Robert J., Ph. D. Massachusetts Institute of Technology

    2009-01-01T23:59:59.000Z

    Quantum simulation offers the possibility of using a controllable quantum-mechanical system to implement the dynamics of another quantum system, performing calculations that are intractable on classical computers for all ...

  14. Tunable quantum beam splitters for coherent manipulation of a solid-state tripartite qubit system

    E-Print Network [OSTI]

    Sun, Guozhu; Wen, Xueda; Mao, Bo; Chen, Jian; Yu, Yang; Wu, Peiheng; Han, Siyuan

    2010-08-10T23:59:59.000Z

    Coherent control of quantum states is at the heart of implementing solid-state quantum processors and testing quantum mechanics at the macroscopic level. Despite significant progress made in recent years in controlling ...

  15. Integrated chips and optical cavities for trapped ion quantum information processing

    E-Print Network [OSTI]

    Leibrandt, David R

    2009-01-01T23:59:59.000Z

    Quantum information processing is a new and exciting field which uses quantum mechanical systems to perform information processing. At the heart of the excitement are quantum computation - which promises efficient algorithms ...

  16. Undergraduate Lecture Notes in Topological Quantum Field Theory

    E-Print Network [OSTI]

    Vladimir G. Ivancevic; Tijana T. Ivancevic

    2008-12-11T23:59:59.000Z

    These third-year lecture notes are designed for a 1-semester course in topological quantum field theory (TQFT). Assumed background in mathematics and physics are only standard second-year subjects: multivariable calculus, introduction to quantum mechanics and basic electromagnetism. Keywords: quantum mechanics/field theory, path integral, Hodge decomposition, Chern-Simons and Yang-Mills gauge theories, conformal field theory

  17. Semiclassical analysis of quantum dynamics

    E-Print Network [OSTI]

    Siyang Yang

    2011-11-15T23:59:59.000Z

    Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using trajectories have achieved great successes in the computer simulations of various systems, but it is difficult to incorporate quantum effects in a robust way. Therefore, improving quantum wavepacket dynamics and incorporating nonadiabatic transitions and quantum effects into classical and semi-classical molecular dynamics is critical as well as challenging. In this paper, we present a MD scheme in which a new set of equations of motion (EOM) are proposed to effectively propagate nuclear trajectories while conserving quantum mechanical energy which is critical for describing quantum effects like tunneling. The new quantum EOM is tested on a one-state one-dimensional and a two-state two-dimensional model nonadiabatic systems. The global quantum force experienced by each trajectory promotes energy redistribution among the bundle of trajectories, and thus helps the individual trajectory tunnel through the potential barrier higher than the energy of the trajectory itself. Construction of the new quantum force and EOM also provides a better way to treat the issue of back-reaction in mixed quantum-classical (MQC) methods, i.e. self-consistency between quantum degrees of freedom (DOF) and classical DOF.

  18. Fault-tolerant quantum computation

    E-Print Network [OSTI]

    Peter W. Shor

    1997-03-05T23:59:59.000Z

    Recently, it was realized that use of the properties of quantum mechanics might speed up certain computations dramatically. Interest in quantum computation has since been growing. One of the main difficulties of realizing quantum computation is that decoherence tends to destroy the information in a superposition of states in a quantum computer, thus making long computations impossible. A futher difficulty is that inaccuracies in quantum state transformations throughout the computation accumulate, rendering the output of long computations unreliable. It was previously known that a quantum circuit with t gates could tolerate O(1/t) amounts of inaccuracy and decoherence per gate. We show, for any quantum computation with t gates, how to build a polynomial size quantum circuit that can tolerate O(1/(log t)^c) amounts of inaccuracy and decoherence per gate, for some constant c. We do this by showing how to compute using quantum error correcting codes. These codes were previously known to provide resistance to errors while storing and transmitting quantum data.

  19. A general-purpose pulse sequencer for quantum computing

    E-Print Network [OSTI]

    Phạm, Paul Tân Thế

    2005-01-01T23:59:59.000Z

    Quantum mechanics presents a more general and potentially more powerful model of computation than classical systems. Quantum bits have many physically different representations which nonetheless share a common need for ...

  20. Ultrafast sources of entangled photons for quantum information processing

    E-Print Network [OSTI]

    Kuzucu, Oktay Onur, 1980-

    2008-01-01T23:59:59.000Z

    Recent advances in quantum information processing (QIP) have enabled practical applications of quantum mechanics in various fields such as cryptography, computation, and metrology. Most of these applications use photons ...

  1. 8.05 Quantum Physics II, Fall 2002

    E-Print Network [OSTI]

    Rajagopal, Krishna, 1965-

    Together 8.05 and 8.06 cover quantum physics with applications drawn from modern physics. General formalism of quantum mechanics: states, operators, Dirac notation, representations, measurement theory. Harmonic oscillator: ...

  2. Functional quantum biology in photosynthesis and magnetoreception

    E-Print Network [OSTI]

    Lambert, Neill; Cheng, Yuan-Chung; Li, Che-Ming; Chen, Guang-Yin; Nori, Franco

    2012-01-01T23:59:59.000Z

    Is there a functional role for quantum mechanics or coherent quantum effects in biological processes? While this question is as old as quantum theory, only recently have measurements on biological systems on ultra-fast time-scales shed light on a possible answer. In this review we give an overview of the two main candidates for biological systems which may harness such functional quantum effects: photosynthesis and magnetoreception. We discuss some of the latest evidence both for and against room temperature quantum coherence, and consider whether there is truly a functional role for coherence in these biological mechanisms. Finally, we give a brief overview of some more speculative examples of functional quantum biology including the sense of smell, long-range quantum tunneling in proteins, biological photoreceptors, and the flow of ions across a cell membrane.

  3. Functional quantum biology in photosynthesis and magnetoreception

    E-Print Network [OSTI]

    Neill Lambert; Yueh-Nan Chen; Yuan-Chung Cheng; Che-Ming Li; Guang-Yin Chen; Franco Nori

    2012-05-04T23:59:59.000Z

    Is there a functional role for quantum mechanics or coherent quantum effects in biological processes? While this question is as old as quantum theory, only recently have measurements on biological systems on ultra-fast time-scales shed light on a possible answer. In this review we give an overview of the two main candidates for biological systems which may harness such functional quantum effects: photosynthesis and magnetoreception. We discuss some of the latest evidence both for and against room temperature quantum coherence, and consider whether there is truly a functional role for coherence in these biological mechanisms. Finally, we give a brief overview of some more speculative examples of functional quantum biology including the sense of smell, long-range quantum tunneling in proteins, biological photoreceptors, and the flow of ions across a cell membrane.

  4. Splitting a C-O bond in dialkylethers with bis(1,2,4-tri-t-butylcyclopentadienyl) cerium-hydride does not occur by a sigma-bond metathesis pathway: a combined experimental and DFT computational study

    SciTech Connect (OSTI)

    Werkema, Evan; Yahia, Ahmed; Maron, Laurent; Eisenstein, Odile; Andersen, Richard

    2010-04-06T23:59:59.000Z

    Addition of diethylether to [1,2,4(Me3C)3C5H2]2CeH, abbreviated Cp'2CeH, gives Cp'2CeOEt and ethane. Similarly, di-n-propyl- or di-n-butylether gives Cp'2Ce(O-n-Pr) and propane or Cp'2Ce(O-n-Bu) and butane, respectively. Using Cp'2CeD, the propane and butane contain deuterium predominantly in their methyl groups. Mechanisms, formulated on the basis of DFT computational studies, show that the reactions begin by an alpha or beta-CH activation with comparable activation barriers but only the beta-CH activation intermediate evolves into the alkoxide product and an olefin. The olefin then inserts into the Ce-H bond forming the alkyl derivative, Cp'2CeR, that eliminates alkane. The alpha-CH activation intermediate is in equilibrium with the starting reagents, Cp'2CeH and the ether, which accounts for the deuterium label in the methyl groups of the alkane. The one-step sigma-bond metathesis mechanism has a much higher activation barrier than either of the two-step mechanisms.

  5. Quantum correlations; quantum probability approach

    E-Print Network [OSTI]

    W. A. Majewski

    2015-05-21T23:59:59.000Z

    This survey gives a comprehensive account of quantum correlations understood as a phenomenon stemming from the rules of quantization. Centered on quantum probability it describes the physical concepts related to correlations (both classical and quantum), mathematical structures, and their consequences. These include the canonical form of classical correlation functionals, general definitions of separable (entangled) states, definition and analysis of quantumness of correlations, description of entanglement of formation, and PPT states. This work is intended both for physicists interested not only in collection of results but also in the mathematical methods justifying them, and mathematicians looking for an application of quantum probability to concrete new problems of quantum theory.

  6. Quantum Darwinism

    SciTech Connect (OSTI)

    Zurek, Wojciech H [Los Alamos National Laboratory

    2008-01-01T23:59:59.000Z

    Quantum Darwinism - proliferation, in the environment, of multiple records of selected states of the system (its information-theoretic progeny) - explains how quantum fragility of individual state can lead to classical robustness of their multitude.

  7. How to model quantum plasmas

    E-Print Network [OSTI]

    G. Manfredi

    2005-05-01T23:59:59.000Z

    Traditional plasma physics has mainly focused on regimes characterized by high temperatures and low densities, for which quantum-mechanical effects have virtually no impact. However, recent technological advances (particularly on miniaturized semiconductor devices and nanoscale objects) have made it possible to envisage practical applications of plasma physics where the quantum nature of the particles plays a crucial role. Here, I shall review different approaches to the modeling of quantum effects in electrostatic collisionless plasmas. The full kinetic model is provided by the Wigner equation, which is the quantum analog of the Vlasov equation. The Wigner formalism is particularly attractive, as it recasts quantum mechanics in the familiar classical phase space, although this comes at the cost of dealing with negative distribution functions. Equivalently, the Wigner model can be expressed in terms of $N$ one-particle Schr{\\"o}dinger equations, coupled by Poisson's equation: this is the Hartree formalism, which is related to the `multi-stream' approach of classical plasma physics. In order to reduce the complexity of the above approaches, it is possible to develop a quantum fluid model by taking velocity-space moments of the Wigner equation. Finally, certain regimes at large excitation energies can be described by semiclassical kinetic models (Vlasov-Poisson), provided that the initial ground-state equilibrium is treated quantum-mechanically. The above models are validated and compared both in the linear and nonlinear regimes.

  8. A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

    E-Print Network [OSTI]

    Wang, Lee-Ping

    We present a quantum mechanical/molecular mechanical (QM/MM) explicit solvent model for the computation of standard reduction potentials E[subscript 0]. The QM/MM model uses density functional theory (DFT) to model the ...

  9. Quantum Cloning Machines and the Applications

    E-Print Network [OSTI]

    Heng Fan; Yi-Nan Wang; Li Jing; Jie-Dong Yue; Han-Duo Shi; Yong-Liang Zhang; Liang-Zhu Mu

    2014-08-02T23:59:59.000Z

    No-cloning theorem is fundamental for quantum mechanics and for quantum information science that states an unknown quantum state cannot be cloned perfectly. However, we can try to clone a quantum state approximately with the optimal fidelity, or instead, we can try to clone it perfectly with the largest probability. Thus various quantum cloning machines have been designed for different quantum information protocols. Specifically, quantum cloning machines can be designed to analyze the security of quantum key distribution protocols such as BB84 protocol, six-state protocol, B92 protocol and their generalizations. Some well-known quantum cloning machines include universal quantum cloning machine, phase-covariant cloning machine, the asymmetric quantum cloning machine and the probabilistic quantum cloning machine etc. In the past years, much progress has been made in studying quantum cloning machines and their applications and implementations, both theoretically and experimentally. In this review, we will give a complete description of those important developments about quantum cloning and some related topics. On the other hand, this review is self-consistent, and in particular, we try to present some detailed formulations so that further study can be taken based on those results.

  10. Quantum thermodynamic cooling cycle

    E-Print Network [OSTI]

    Jose P. Palao; Ronnie Kosloff; Jeffrey M. Gordon

    2001-06-08T23:59:59.000Z

    The quantum-mechanical and thermodynamic properties of a 3-level molecular cooling cycle are derived. An inadequacy of earlier models is rectified in accounting for the spontaneous emission and absorption associated with the coupling to the coherent driving field via an environmental reservoir. This additional coupling need not be dissipative, and can provide a thermal driving force - the quantum analog of classical absorption chillers. The dependence of the maximum attainable cooling rate on temperature, at ultra-low temperatures, is determined and shown to respect the recently-established fundamental bound based on the second and third laws of thermodynamics.

  11. Quantum thermodynamic cooling cycle

    E-Print Network [OSTI]

    Palao, J P; Gordon, J M; Palao, Jose P.; Kosloff, Ronnie; Gordon, Jeffrey M.

    2001-01-01T23:59:59.000Z

    The quantum-mechanical and thermodynamic properties of a 3-level molecular cooling cycle are derived. An inadequacy of earlier models is rectified in accounting for the spontaneous emission and absorption associated with the coupling to the coherent driving field via an environmental reservoir. This additional coupling need not be dissipative, and can provide a thermal driving force - the quantum analog of classical absorption chillers. The dependence of the maximum attainable cooling rate on temperature, at ultra-low temperatures, is determined and shown to respect the recently-established fundamental bound based on the second and third laws of thermodynamics.

  12. GEOC Martial Taillefert Monday, April 08, 2013 72 Glyphosate sorption mechanism at the boehmite/water interface using solid state 31P NMR and P XANES

    E-Print Network [OSTI]

    Sparks, Donald L.

    /water interface using solid state 31P NMR and P XANES Wei Li1, weili@udel.edu, Xionghan Feng1,4, Paul Northrup2 examined the sorption mechanism of glyphosate to boehmite, a variablecharge soil mineral, using 31P solid state NMR, P Kedge XANES, and density function theory (DFT). The 31P NMR spectra contain three resolved

  13. Qualitative insights on fundamental mechanics

    E-Print Network [OSTI]

    G. N. Mardari

    2006-11-10T23:59:59.000Z

    The gap between classical mechanics and quantum mechanics has an important interpretive implication: the Universe must have an irreducible fundamental level, which determines the properties of matter at higher levels of organization. We show that the main parameters of any fundamental model must be theory-independent. They cannot be predicted, because they cannot have internal causes. However, it is possible to describe them in the language of classical mechanics. We invoke philosophical reasons in favor of a specific model, which treats particles as sources of real waves. Experimental considerations for gravitational, electromagnetic, and quantum phenomena are outlined.

  14. Optics, Mechanics and Quantization of Reparametrization Systems

    E-Print Network [OSTI]

    M. Navarro; J. Guerrero; V. Aldaya

    1994-04-20T23:59:59.000Z

    In this paper we regard the dynamics obtained from Fermat principle as begin the classical theory of light. We (first-)quantize the action and show how close we can get to the Maxwell theory. We show that Quantum Geometric Optics is not a theory of fields in curved space. Considering Classical Mechanics to be on the same footing, we show the parallelism between Quantum Mechanics and Quantum Geometric Optics. We show that, due to the reparametrization invariance of the classical theories, the dynamics of the quantum theories is given by a Hamiltonian constraint. Some implications of the above analogy in the quantization of true reparameterization invariant systems are discussed.

  15. 1,2-CF bond activation of perfluoroarenes and alkylidene isomers of titanium. DFT analysis of the CeF bond activation pathway and rotation of the titanium

    E-Print Network [OSTI]

    Baik, Mu-Hyun

    1,2-CF bond activation of perfluoroarenes and alkylidene isomers of titanium. DFT analysis of the CeF bond activation pathway and rotation of the titanium alkylidene moiety José G. Andino, Hongjun Received in revised form 26 July 2011 Accepted 27 July 2011 Keywords: Alkylidene Titanium CeF bond

  16. The Quantum Mellin transform

    E-Print Network [OSTI]

    J. Twamley; G. J. Milburn

    2007-02-12T23:59:59.000Z

    We uncover a new type of unitary operation for quantum mechanics on the half-line which yields a transformation to ``Hyperbolic phase space''. We show that this new unitary change of basis from the position x on the half line to the Hyperbolic momentum $p_\\eta$, transforms the wavefunction via a Mellin transform on to the critial line $s=1/2-ip_\\eta$. We utilise this new transform to find quantum wavefunctions whose Hyperbolic momentum representation approximate a class of higher transcendental functions, and in particular, approximate the Riemann Zeta function. We finally give possible physical realisations to perform an indirect measurement of the Hyperbolic momentum of a quantum system on the half-line.

  17. Quantum computational webs

    E-Print Network [OSTI]

    D. Gross; J. Eisert

    2010-05-01T23:59:59.000Z

    We introduce the notion of quantum computational webs: These are quantum states universal for measurement-based computation which can be built up from a collection of simple primitives. The primitive elements - reminiscent of building blocks in a construction kit - are (i) states on a one-dimensional chain of systems ("computational quantum wires") with the power to process one logical qubit and (ii) suitable couplings which connect the wires to a computationally universal "web". All elements are preparable by nearest-neighbor interactions in a single pass - a type of operation well-suited for a number of physical architectures. We provide a complete classification of qubit wires. This is first instance where a physically well-motivated class of universal resources can be fully understood. Finally, we sketch possible realizations in superlattices, and explore the power of coupling mechanisms based on Ising or exchange-interactions.

  18. Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO{sub 3} from DFT calculations

    SciTech Connect (OSTI)

    Moreira, E. [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Henriques, J.M. [Centro de Educacao e Saude, Universidade Federal de Campina Grande, Campus Cuite, 58175-000 Cuite-PB (Brazil); Azevedo, D.L. [Departamento de Fisica, Universidade Federal do Maranhao, Centro de Ciencias Exatas e Tecnologia, 65085-580 Sao Luis-MA (Brazil); Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil); Caetano, E.W.S., E-mail: ewcaetano@gmail.co [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Av. 13 de Maio, 2081, Benfica, 60040-531 Fortaleza-CE (Brazil); Freire, V.N. [Departamento de Fisica, Universidade Federal do Ceara, Centro de Ciencias, Caixa Postal 6030, Campus do Pici, 60455-760 Fortaleza-CE (Brazil); Albuquerque, E.L. [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal-RN (Brazil)

    2011-04-15T23:59:59.000Z

    Orthorhombic SrSnO{sub 3} was investigated using density functional theory (DFT) considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The electronic band structure, density of states, complex dielectric function, optical absorption, and the infrared and Raman spectra were computed. Calculated lattice parameters are close to the experimental measurements, and an indirect band gap E(S{yields}{Gamma})=1.97eV (2.27 eV) was obtained within the GGA (LDA) level of calculation. Effective masses for holes and electrons were estimated, being very anisotropic in comparison with similar results for orthorhombic CaSnO{sub 3}. The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be sensitive to the plane of polarization of the incident light. The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum of orthorhombic SrSnO{sub 3} was achieved. -- Graphical abstract: Orthorhombic SrSnO{sub 3}: a view of the unit cell (left) and plots showing the calculated and experimental Raman spectra (right). Display Omitted Research highlights: {yields} We have performed DFT calculations on orthorhombic SrSnO{sub 3} crystals, obtaining their structural, electronical and optical properties. {yields} An indirect band gap was obtained, and anisotropic effective masses were found for both electrons and holes. {yields} The complex dielectric function and the optical absorption of SrSnO{sub 3} were shown to be very sensitive to the plane of polarization of the incident light. {yields} The infrared spectrum between 100 and 600 cm{sup -1} was obtained, with its main peaks being assigned, and a nice agreement between experimental and theoretical peaks of the Raman spectrum was achieved.

  19. Quantum Interest in (3+1) dimensional Minkowski space

    E-Print Network [OSTI]

    Gabriel Abreu; Matt Visser

    2009-03-05T23:59:59.000Z

    The so-called "Quantum Inequalities", and the "Quantum Interest Conjecture", use quantum field theory to impose significant restrictions on the temporal distribution of the energy density measured by a time-like observer, potentially preventing the existence of exotic phenomena such as "Alcubierre warp-drives" or "traversable wormholes". Both the quantum inequalities and the quantum interest conjecture can be reduced to statements concerning the existence or non-existence of bound states for a certain one-dimensional quantum mechanical pseudo-Hamiltonian. Using this approach, we shall provide a simple proof of one version of the Quantum Interest Conjecture in (3+1) dimensional Minkowski space.

  20. Quantum information science and complex quantum systems

    E-Print Network [OSTI]

    Michael A. Nielsen

    2002-10-01T23:59:59.000Z

    What makes quantum information science a science? This paper explores the idea that quantum information science may offer a powerful approach to the study of complex quantum systems.

  1. Fast Quantum Methods for Optimization

    E-Print Network [OSTI]

    Sergio Boixo; Gerardo Ortiz; Rolando Somma

    2014-09-08T23:59:59.000Z

    Discrete combinatorial optimization consists in finding the optimal configuration that minimizes a given discrete objective function. An interpretation of such a function as the energy of a classical system allows us to reduce the optimization problem into the preparation of a low-temperature thermal state of the system. Motivated by the quantum annealing method, we present three strategies to prepare the low-temperature state that exploit quantum mechanics in remarkable ways. We focus on implementations without uncontrolled errors induced by the environment. This allows us to rigorously prove a quantum advantage. The first strategy uses a classical-to-quantum mapping, where the equilibrium properties of a classical system in $d$ spatial dimensions can be determined from the ground state properties of a quantum system also in $d$ spatial dimensions. We show how such a ground state can be prepared by means of quantum annealing, including quantum adiabatic evolutions. This mapping also allows us to unveil some fundamental relations between simulated and quantum annealing. The second strategy builds upon the first one and introduces a technique called spectral gap amplification to reduce the time required to prepare the same quantum state adiabatically. If implemented on a quantum device that exploits quantum coherence, this strategy leads to a quadratic improvement in complexity over the well-known bound of the classical simulated annealing method. The third strategy is not purely adiabatic; instead, it exploits diabatic processes between the low-energy states of the corresponding quantum system. For some problems it results in an exponential speedup (in the oracle model) over the best classical algorithms.

  2. Quantum metrology and its application in biology

    E-Print Network [OSTI]

    Michael A. Taylor; Warwick P. Bowen

    2014-09-03T23:59:59.000Z

    Quantum metrology provides a route to overcome practical limits in sensing devices. It holds particular relevance in biology, where sensitivity and resolution constraints restrict applications both in fundamental biophysics and in medicine. Here, we review quantum metrology from this biological context. The understanding of quantum mechanics developed over the past century has already enabled important applications in biology, including positron emission tomography (PET) with entangled photons, magnetic resonance imaging (MRI) using nuclear magnetic resonance, and bio-magnetic imaging with superconducting quantum interference devices (SQUIDs). With the birth of quantum information science came the realization that an even greater range of applications arise from the ability to not just understand, but to engineer coherence and correlations in systems at the quantum level. In quantum metrology, quantum coherence and quantum correlations are engineered to enable new approaches to sensing. This review focusses specifically on optical quantum metrology, where states of light that exhibit non-classical photon correlations are used to overcome practical and fundamental constraints, such as the shot-noise and diffraction limits. Recent experiments have demonstrated quantum enhanced sensing of biological systems, and established the potential for quantum metrology in biophysical research. These experiments have achieved capabilities that may be of significant practical benefit, including enhanced sensitivity and resolution, immunity to imaging artifacts, and characterisation of the biological response to light at the single-photon level. New quantum measurement techniques offer even greater promise, raising the prospect for improved multi-photon microscopy and magnetic imaging, among many other possible applications.

  3. Quantum entanglement in the multiverse

    E-Print Network [OSTI]

    Salvador Robles-Perez; Pedro F. Gonzalez-Diaz

    2012-07-26T23:59:59.000Z

    In this paper it is shown that the quantum state of a multiverse made up of classically disconnected regions of the space-time, whose dynamical evolution is dominated by a homogeneous and isotropic fluid, is given by a squeezed state. These are typical quantum states that have no classical counterpart and, therefore, they allow us to analyze the violation of classical inequalities as well as the EPR argument in the context of the quantum multiverse. The thermodynamical properties of entanglement are calculated for a composite quantum state of two universes whose states are quantum mechanically correlated. The energy of entanglement between the positive and negative modes of a scalar field, which correspond to the expanding and contracting branches of a phantom universe, respectively, are also computed.

  4. Quantum dynamics of elementary reactions in the gas phase and...

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

    reactions studied by these very detailed quantum mechanical methods are often at the heart of important processes in combustion and catalysis. Despite the importance of the...

  5. Reversible computation as a model for the quantum measurement process

    E-Print Network [OSTI]

    Karl Svozil

    2009-04-15T23:59:59.000Z

    One-to-one reversible automata are introduced. Their applicability to a modelling of the quantum mechanical measurement process is discussed.

  6. A quantitative account of quantum effects in liquid water. |...

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

    report quantum statistical mechanical simulations of liquid water with the TTM2.1-F flexible, polarizable interaction potential for water. The potential is the first...

  7. Natural Inflation and Quantum Gravity

    E-Print Network [OSTI]

    Anton de la Fuente; Prashant Saraswat; Raman Sundrum

    2015-01-29T23:59:59.000Z

    Cosmic Inflation provides an attractive framework for understanding the early universe and the cosmic microwave background. It can readily involve energies close to the scale at which Quantum Gravity effects become important. General considerations of black hole quantum mechanics suggest nontrivial constraints on any effective field theory model of inflation that emerges as a low-energy limit of quantum gravity, in particular the constraint of the Weak Gravity Conjecture. We show that higher-dimensional gauge and gravitational dynamics can elegantly satisfy these constraints and lead to a viable, theoretically-controlled and predictive class of Natural Inflation models.

  8. Applications of Feedback Control in Quantum Systems

    E-Print Network [OSTI]

    Kurt Jacobs

    2006-05-02T23:59:59.000Z

    We give an introduction to feedback control in quantum systems, as well as an overview of the variety of applications which have been explored to date. This introductory review is aimed primarily at control theorists unfamiliar with quantum mechanics, but should also be useful to quantum physicists interested in applications of feedback control. We explain how feedback in quantum systems differs from that in traditional classical systems, and how in certain cases the results from modern optimal control theory can be applied directly to quantum systems. In addition to noise reduction and stabilization, an important application of feedback in quantum systems is adaptive measurement, and we discuss the various applications of adaptive measurements. We finish by describing specific examples of the application of feedback control to cooling and state-preparation in nano-electro-mechanical systems and single trapped atoms.

  9. Quantum friction

    E-Print Network [OSTI]

    R. Tsekov

    2012-12-05T23:59:59.000Z

    The Brownian motion of a light quantum particle in a heavy classical gas is theoretically described and a new expression for the friction coefficient is obtained for arbitrary temperature. At zero temperature it equals to the de Broglie momentum of the mean free path divided by the mean free path. Alternatively, the corresponding mobility of the quantum particle in the classical gas is equal to the square of the mean free path divided by the Planck constant. The Brownian motion of a quantum particle in a quantum environment is also discussed.

  10. Transport and Dissipation in Quantum Pumps

    E-Print Network [OSTI]

    J. E. Avron; A. Elgart; G. M. Graf; L. Sadun

    2003-05-23T23:59:59.000Z

    This paper is about adiabatic transport in quantum pumps. The notion of ``energy shift'', a self-adjoint operator dual to the Wigner time delay, plays a role in our approach: It determines the current, the dissipation, the noise and the entropy currents in quantum pumps. We discuss the geometric and topological content of adiabatic transport and show that the mechanism of Thouless and Niu for quantized transport via Chern numbers cannot be realized in quantum pumps where Chern numbers necessarily vanish.

  11. Energy Inequalities in Quantum Field Theory

    E-Print Network [OSTI]

    Christopher J. Fewster

    2005-01-31T23:59:59.000Z

    Quantum fields are known to violate all the pointwise energy conditions of classical general relativity. We review the subject of quantum energy inequalities: lower bounds satisfied by weighted averages of the stress-energy tensor, which may be regarded as the vestiges of the classical energy conditions after quantisation. Contact is also made with thermodynamics and related issues in quantum mechanics, where such inequalities find analogues in sharp Gaarding inequalities.

  12. Optimum phase space probabilities from quantum tomography

    SciTech Connect (OSTI)

    Roy, Arunabha S., E-mail: roy.arunabha@gmail.com [King's College, London (United Kingdom); Roy, S. M., E-mail: smroy@hbcse.tifr.res.in [HBCSE, Tata Institute of Fundamental Research, Mumbai (India)

    2014-01-15T23:59:59.000Z

    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.

  13. Anomalous critical fields in quantum critical superconductors

    E-Print Network [OSTI]

    Putzke, C.; Walmsley, P.; Fletcher, J.D.; Malone, L.; Vignolles, D.; Proust, C.; Badoux, S.; See, P.; Beere, H.E.; Ritchie, D.A.; Kasahara, S.; Mizukami, Y.; Shibauchi, T.; Matsuda, Y.; Carrington, A.

    2015-01-01T23:59:59.000Z

    -temperature superconductivity. However, the exact mechanism by which this occurs remains poorly understood. The iron-pnictide superconductor BaFe2(As1?xPx)2 is perhaps the clearest example to date of a high temperature quantum critical superconductor, and so it is a... mixing of antiferromagnetism and superconductivity, suggesting that a highly unusual vortex state is realised in quantum critical superconductors. Quantum critical points (QCPs) can be associated with a variety of different order-disorder phenomena...

  14. Gaussian quantum information

    E-Print Network [OSTI]

    Weedbrook, Christian

    The science of quantum information has arisen over the last two decades centered on the manipulation of individual quanta of information, known as quantum bits or qubits. Quantum computers, quantum cryptography, and quantum ...

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

    SciTech Connect (OSTI)

    Davis, N.; Rizwan, U. [Department of Nuclear, Plasma, and Radiological Engineering, University of Illinois at Urbana-Champaign, Urbana, IL (United States)

    2013-07-01T23:59:59.000Z

    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)

  16. Black holes are almost optimal quantum cloners

    E-Print Network [OSTI]

    C. Adami; G. Ver Steeg

    2015-04-15T23:59:59.000Z

    If black holes were able to clone quantum states, a number of paradoxes in black hole physics would disappear. However, the linearity of quantum mechanics forbids exact cloning of quantum states. Here we show that black holes indeed clone incoming quantum states with a fidelity that depends on the black hole's absorption coefficient, without violating the no-cloning theorem because the clones are only approximate. Perfectly reflecting black holes are optimal universal "quantum cloning machines" and operate on the principle of stimulated emission, exactly as their quantum optical counterparts. In the limit of perfect absorption, the fidelity of clones is equal to what can be obtained via quantum state estimation methods. But for any absorption probability less than one, the cloning fidelity is nearly optimal as long as $\\omega/T\\geq10$, a common parameter for modest-sized black holes.

  17. Spinless Quantum Field Theory and Interpretation

    E-Print Network [OSTI]

    Dong-Sheng Wang

    2013-03-07T23:59:59.000Z

    Quantum field theory is mostly known as the most advanced and well-developed theory in physics, which combines quantum mechanics and special relativity consistently. In this work, we study the spinless quantum field theory, namely the Klein-Gordon equation, and we find that there exists a Dirac form of this equation which predicts the existence of spinless fermion. For its understanding, we start from the interpretation of quantum field based on the concept of quantum scope, we also extract new meanings of wave-particle duality and quantum statistics. The existence of spinless fermion is consistent with spin-statistics theorem and also supersymmetry, and it leads to several new kinds of interactions among elementary particles. Our work contributes to the study of spinless quantum field theory and could have implications for the case of higher spin.

  18. Quantum optical technologies for metrology, sensing and imaging

    E-Print Network [OSTI]

    Jonathan P. Dowling; Kaushik P. Seshadreesan

    2015-02-27T23:59:59.000Z

    Over the past 20 years, bright sources of entangled photons have led to a renaissance in quantum optical interferometry. Optical interferometry has been used to test the foundations of quantum mechanics and implement some of the novel ideas associated with quantum entanglement such as quantum teleportation, quantum cryptography, quantum lithography, quantum computing logic gates, and quantum metrology. In this paper, we focus on the new ways that have been developed to exploit quantum optical entanglement in quantum metrology to beat the shot-noise limit, which can be used, e.g., in fiber optical gyroscopes and in sensors for biological or chemical targets. We also discuss how this entanglement can be used to beat the Rayleigh diffraction limit in imaging systems such as in LIDAR and optical lithography.

  19. Topological Black Holes in Quantum Gravity

    E-Print Network [OSTI]

    J. Kowalski-Glikman; D. Nowak-Szczepaniak

    2000-07-31T23:59:59.000Z

    We derive the black hole solutions with horizons of non-trivial topology and investigate their properties in the framework of an approach to quantum gravity being an extension of Bohm's formulation of quantum mechanics. The solutions we found tend asymptotically (for large $r$) to topological black holes. We also analyze the thermodynamics of these space-times.

  20. The Quantum-Classical and Mind-Brain Linkages: The Quantum Zeno Effect in Binocular Rivalry

    E-Print Network [OSTI]

    Henry P. Stapp

    2007-11-05T23:59:59.000Z

    A quantum mechanical theory of the relationship between perceptions and brain dynamics based on von Neumann's theory of measurments is applied to a recent quantum theoretical treatment of binocular rivaly that makes essential use of the quantum Zeno effect to give good fits to the complex available empirical data. The often-made claim that decoherence effects in the warm, wet, noisy brain must eliminate quantum effects at the macroscopic scale pertaining to perceptions is examined, and it is argued, on the basis of fundamental principles. that the usual decoherence effects will not upset the quantum Zeno effect that is being exploited in the cited work.

  1. Quantum Logic Gates using q-deformed Oscillators

    E-Print Network [OSTI]

    Debashis Gangopadhyay; Mahendra Nath Sinha Roy

    2006-07-14T23:59:59.000Z

    We show that the quantum logic gates, {\\it viz.} the single qubit Hadamard and Phase Shift gates, can also be realised using q-deformed angular momentum states constructed via the Jordan-Schwinger mechanism with two q-deformed oscillators. {\\it Keywords :} quantum logic gates ; q-deformed oscillators ; quantum computation {\\it PACS:} 03.67.Lx ; 02.20.Uw

  2. Review of quantum computation

    SciTech Connect (OSTI)

    Lloyd, S.

    1992-01-01T23:59:59.000Z

    Digital computers are machines that can be programmed to perform logical and arithmetical operations. Contemporary digital computers are universal,'' in the sense that a program that runs on one computer can, if properly compiled, run on any other computer that has access to enough memory space and time. Any one universal computer can simulate the operation of any other; and the set of tasks that any such machine can perform is common to all universal machines. Since Bennett's discovery that computation can be carried out in a non-dissipative fashion, a number of Hamiltonian quantum-mechanical systems have been proposed whose time-evolutions over discrete intervals are equivalent to those of specific universal computers. The first quantum-mechanical treatment of computers was given by Benioff, who exhibited a Hamiltonian system with a basis whose members corresponded to the logical states of a Turing machine. In order to make the Hamiltonian local, in the sense that its structure depended only on the part of the computation being performed at that time, Benioff found it necessary to make the Hamiltonian time-dependent. Feynman discovered a way to make the computational Hamiltonian both local and time-independent by incorporating the direction of computation in the initial condition. In Feynman's quantum computer, the program is a carefully prepared wave packet that propagates through different computational states. Deutsch presented a quantum computer that exploits the possibility of existing in a superposition of computational states to perform tasks that a classical computer cannot, such as generating purely random numbers, and carrying out superpositions of computations as a method of parallel processing. In this paper, we show that such computers, by virtue of their common function, possess a common form for their quantum dynamics.

  3. Review of quantum computation

    SciTech Connect (OSTI)

    Lloyd, S.

    1992-12-01T23:59:59.000Z

    Digital computers are machines that can be programmed to perform logical and arithmetical operations. Contemporary digital computers are ``universal,`` in the sense that a program that runs on one computer can, if properly compiled, run on any other computer that has access to enough memory space and time. Any one universal computer can simulate the operation of any other; and the set of tasks that any such machine can perform is common to all universal machines. Since Bennett`s discovery that computation can be carried out in a non-dissipative fashion, a number of Hamiltonian quantum-mechanical systems have been proposed whose time-evolutions over discrete intervals are equivalent to those of specific universal computers. The first quantum-mechanical treatment of computers was given by Benioff, who exhibited a Hamiltonian system with a basis whose members corresponded to the logical states of a Turing machine. In order to make the Hamiltonian local, in the sense that its structure depended only on the part of the computation being performed at that time, Benioff found it necessary to make the Hamiltonian time-dependent. Feynman discovered a way to make the computational Hamiltonian both local and time-independent by incorporating the direction of computation in the initial condition. In Feynman`s quantum computer, the program is a carefully prepared wave packet that propagates through different computational states. Deutsch presented a quantum computer that exploits the possibility of existing in a superposition of computational states to perform tasks that a classical computer cannot, such as generating purely random numbers, and carrying out superpositions of computations as a method of parallel processing. In this paper, we show that such computers, by virtue of their common function, possess a common form for their quantum dynamics.

  4. DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries

    E-Print Network [OSTI]

    Thygesen, Kristian

    DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries J. M-air batteries are known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge transport through these materials is the main limiting factor for the battery performance. It has been also shown

  5. Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT Calculations

    E-Print Network [OSTI]

    Bryan M. Wong; Joseph G. Cordaro

    2011-09-15T23:59:59.000Z

    The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid functionals with fully periodic boundary conditions to understand the effect of chemical functionalization on the electronic structure of these materials. The use of predictive first-principles calculations coupled with simple chemical arguments highlights the critical role that aromaticity plays in obtaining a low band gap polymer. Contrary to some approaches which erroneously attempt to lower the band gap by increasing the aromaticity of the polymer backbone, we show that being aromatic (or quinoidal) in itself does not insure a low band gap. Rather, an iterative approach which destabilizes the ground state of the parent polymer towards the aromatic \\leftrightarrow quinoidal level-crossing on the potential energy surface is a more effective way of lowering the band gap in these conjugated systems. Our results highlight the use of predictive calculations guided by rational chemical intuition for designing low band gap polymers in photovoltaic materials.

  6. Car–Parrinello molecular dynamics in the DFT + U formalism: Structure and energetics of solvated ferrous and ferric ions

    SciTech Connect (OSTI)

    Sit, P H L.; Cococcioni, Matteo; Marzari, Nicola N.

    2007-09-01T23:59:59.000Z

    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. We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car–Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT + U approach to finite-temperature simulations, especially for liquids or solids containing transition-metal ions. First, we studied the effects on the Hubbard U on the static equilibrium structure of the hexaaqua ferrous and ferric ions, and the inner-sphere reorganization energy for the electron-transfer reaction between aqueous ferrous and ferric ions. It is found that the reorganization energy is increased, mostly as a result of the Fe–O distance elongation in the hexa-aqua ferrous ion. Second, we performed a first-principles molecular dynamics study of the solvation structure of the two aqueous ferrous and ferric ions. The Hubbard term is found to change the Fe–O radial distribution function for the ferrous ion, while having a negligible effect on the aqueous ferric ion. Moreover, the frequencies of vibrations between Fe and oxygen atoms in the first-solvation shell are shown to be unaffected by the Hubbard corrections for both ferrous and ferric ions.

  7. Structure and energetics of solvated ferrous and ferric ions: Car-Parrinello molecular dynamics in the DFT+U formalism

    E-Print Network [OSTI]

    P. H. -L. Sit; Matteo Cococcioni; Nicola Marzari

    2007-01-12T23:59:59.000Z

    We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT+U approach to finite-temperature simulations, especially for liquids or solids containing transition-metal ions. First, we studied the effects on the Hubbard U on the static equilibrium structure of the hexa-aqua ferrous and ferric ions, and the inner-sphere reorganization energy for the electron-transfer reaction between aqueous ferrous and ferric ions. It is found that the reorganization energy is increased, mostly as a result of the Fe-O distance elongation in the hexa-aqua ferrous ion. Second, we performed a first-principles molecular dynamics study of the solvation structure of the two aqueous ferrous and ferric ions. The Hubbard term is found to change the Fe-O radial distribution function for the ferrous ion, while having a negligible effect on the aqueous ferric ion. Moreover, the frequencies of vibrations between Fe and oxygen atoms in the first-solvation shell are shown to be unaffected by the Hubbard corrections for both ferrous and ferric ions.

  8. 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

    2014-08-01T23:59:59.000Z

    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.

  9. Jeans stability in collisional quantum dusty magnetoplasmas

    SciTech Connect (OSTI)

    Jamil, M.; Asif, M. [Department of Physics, COMSATS Institute of Information Technology, Lahore 54000 (Pakistan); Mir, Zahid [Department of Physics, COMSATS Institute of Information Technology, Lahore 54000 (Pakistan); Faculty of Engineering and Technology, Superior University, Lahore 54000 (Pakistan); Salimullah, M. [Department of Physics, Jahangirnagar University, Savar, Dhaka 1342 (Bangladesh)

    2014-09-15T23:59:59.000Z

    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.

  10. Quantum potential energy as concealed motion

    E-Print Network [OSTI]

    Peter Holland

    2014-11-13T23:59:59.000Z

    It is known that the Schroedinger equation may be derived from a hydrodynamic model in which the Lagrangian position coordinates of a continuum of particles represent the quantum state. Using Routh\\s method of ignorable coordinates it is shown that the quantum potential energy of particle interaction that represents quantum effects in this model may be regarded as the kinetic energy of additional concealed freedoms. The method brings an alternative perspective to Planck\\s constant, which plays the role of a hidden variable, and to the canonical quantization procedure, since what is termed kinetic energy in quantum mechanics may be regarded literally as energy due to motion.

  11. Dynamical Wave Function Collapse Models in Quantum Measure Theory

    E-Print Network [OSTI]

    Fay Dowker; Yousef Ghazi-Tabatabai

    2008-05-15T23:59:59.000Z

    The structure of Collapse Models is investigated in the framework of Quantum Measure Theory, a histories-based approach to quantum mechanics. The underlying structure of coupled classical and quantum systems is elucidated in this approach which puts both systems on a spacetime footing. The nature of the coupling is exposed: the classical histories have no dynamics of their own but are simply tied, more or less closely, to the quantum histories.

  12. Lithium Local Pseudopotential Using

    E-Print Network [OSTI]

    Petta, Jason

    Lithium Local Pseudopotential Using DFT Sergio Orozco Student Advisor: Chen Huang Faculty Mentor Lithium LPS Test Lithium LPS #12;Density Functional Theory (DFT) Successful quantum mechanical approach (1979) #12;Building LPS for Lithium Create a LPS using NLPS density for Lithium Test LPS by comparing

  13. Quantum Statistical Processes in the Early Universe

    E-Print Network [OSTI]

    B. L. Hu

    1993-02-22T23:59:59.000Z

    We show how the concept of quantum open system and the methods in non-equilibrium statistical mechanics can be usefully applied to studies of quantum statistical processes in the early universe. We first sketch how noise, fluctuation, dissipation and decoherence processes arise in a wide range of cosmological problems. We then focus on the origin and nature of noise in quantum fields and spacetime dynamics. We introduce the concept of geometrodynamic noise and suggest a statistical mechanical definition of gravitational entropy. We end with a brief discussion of the theoretical appropriateness to view the physical universe as an open system.

  14. New Methods for Quantum Mechanical Reaction Dynamics

    E-Print Network [OSTI]

    Thompson, Ward H.

    2010-01-01T23:59:59.000Z

    because the dependence of kjK on J and K is very simple.T h e partial rate constant kjK(T), w i t h i n the hehcityshown o n a semilog plot, kjK(T) vs. K is nonlinear but can

  15. From Quantum Mechanics to String Theory

    E-Print Network [OSTI]

    's Constant Newton's constant G appears in the universal law of gravitation: It determines the strength potential energy that we see as mass a spontaneously broken symmetry is a symmetry of the laws of nature. An object of mass m in a gravitational field g feels a force of F = mg This is similar to electromagnetism

  16. From Quantum Mechanics to String Theory

    E-Print Network [OSTI]

    types of interactions produces distinctive scattering patterns new particles are produced when the scattering event has enough energy to produce them to get particles up to high energies, experimentalists use generally measure the momenta and energies of particles coming out of a scattering event. From

  17. New Methods for Quantum Mechanical Reaction Dynamics

    E-Print Network [OSTI]

    Thompson, Ward H.

    2010-01-01T23:59:59.000Z

    8136 (1992). [166] W . H . Thompson and W . H . M i l l e9205 (1995). [168] W . H . Thompson and W . H . M i l l eReaction Dynamics Ward H. Thompson Chemical Sciences

  18. Can absolute freedom save quantum mechanics?

    E-Print Network [OSTI]

    Marek Czachor

    1997-05-30T23:59:59.000Z

    A classical system violating the Bell inequality is discussed. The system is local, deterministic, observers have free will, and detectors are ideal so that no data are lost. The trick is based on two elements. First, a state of one observer is locally influenced by a "particle". Second, random variables used in the experiment are complementary. A relation of this effect to nonlocality is discussed.

  19. Summer 2011 Black Holes and Quantum Mechanics

    E-Print Network [OSTI]

    to interstellar space, or perhaps the incineration of a planet by the Sun. The interplanetary gravitational

  20. Enhancing student learning of two-level quantum systems with interactive simulations

    E-Print Network [OSTI]

    Kohnle, Antje; Campbell, Anna; Korolkova, Natalia; Paetkau, Mark J

    2015-01-01T23:59:59.000Z

    The QuVis Quantum Mechanics Visualization project aims to address challenges of quantum mechanics instruction through the development of interactive simulations for the learning and teaching of quantum mechanics. In this article, we describe evaluation of simulations focusing on two-level systems developed as part of the Institute of Physics Quantum Physics resources. Simulations are research-based and have been iteratively refined using student feedback in individual observation sessions and in-class trials. We give evidence that these simulations are helping students learn quantum mechanics concepts at both the introductory and advanced undergraduate level, and that students perceive simulations to be beneficial to their learning.

  1. Quantum Field Theory Mark Srednicki

    E-Print Network [OSTI]

    Akhmedov, Azer

    The Spin-Statistics Theorem (3) 45 5 The LSZ Reduction Formula (3) 49 6 Path Integrals in Quantum Mechanics Quantization of Spinor Fields II (38) 246 40 Parity, Time Reversal, and Charge Conjugation (23, 39) 254 #12, 59) 369 #12;6 63 The Vertex Function in Spinor Electrodynamics (62) 378 64 The Magnetic Moment

  2. Spin networks in quantum gravity

    E-Print Network [OSTI]

    M. Lorente

    2005-12-23T23:59:59.000Z

    This is a review paper about one of the approaches to unify Quantum Mechanics and the theory of General Relativity. Starting from the pioneer work of Regge and Penrose other scientists have constructed state sum models, as Feymann path integrals, that are topological invariant on the triangulated Riemannian surfaces, and that in the continuous limit become the Hilbert-Einstein action.

  3. Gerbes and quantum field theory

    E-Print Network [OSTI]

    Jouko Mickelsson

    2006-03-11T23:59:59.000Z

    The basic mechanism how gerbes arise in quantum field theory is explained; in particular the case of chiral fermions in background fields is treated. The role of of various gauge group extensions (central extensions of loop groups and their generalizations) is also explained, in relation to index theory computation of the Dixmier-Douady class of a gerbe.

  4. Conditional quantum distinguishability and pure quantum communication

    E-Print Network [OSTI]

    Tian-Hai Zeng

    2005-09-14T23:59:59.000Z

    I design a simple way of distinguishing non-orthogonal quantum states with perfect reliability using only quantum control-not gates in one condition. In this way, we can implement pure quantum communication in directly sending classical information, Ekert quantum cryptography and quantum teleportation without the help of classical communications channel.

  5. Dispersive Quantum Systems: a class of isolated non-time reversal quantum systems

    E-Print Network [OSTI]

    Lúcio Fassarella

    2011-09-02T23:59:59.000Z

    A "dispersive quantum system" is a quantum system which is both isolated and non-time reversal invariant. This article presents precise definitions for those concepts and also a characterization of dispersive quantum systems within the class of completely positive Markovian quantum systems in finite dimension (through a homogeneous linear equation for the non-Hamiltonian part of the system's Liouvillian). To set the framework, the basic features of quantum mechanics are reviewed focusing on time evolution and also on the theory of completely positive Markovian quantum systems, including Kossakowski-Lindblad's standard form for Liouvillians. After those general considerations, I present a simple example of dispersive two-level quantum system and apply that to describe neutrino oscillation.

  6. Quantum Structures of the Hydrogen Atom

    E-Print Network [OSTI]

    J. Jeknic-Dugic; M. Dugic; A. Francom; M. Arsenijevic

    2014-05-28T23:59:59.000Z

    Modern quantum theory introduces quantum structures (decompositions into subsystems) as a new discourse that is not fully comparable with the classical-physics counterpart. To this end, so-called Entanglement Relativity appears as a corollary of the universally valid quantum mechanics that can provide for a deeper and more elaborate description of the composite quantum systems. In this paper we employ this new concept to describe the hydrogen atom. We offer a consistent picture of the hydrogen atom as an open quantum system that naturally answers the following important questions: (a) how do the so called "quantum jumps" in atomic excitation and de-excitation occur? and (b) why does the classically and seemingly artificial "center-of-mass + relative degrees of freedom" structure appear as the primarily operable form in most of the experimental reality of atoms?

  7. Absolute Maximal Entanglement and Quantum Secret Sharing

    E-Print Network [OSTI]

    Helwig, Wolfram; Riera, Arnau; Latorre, José I; Lo, Hoi-Kwong

    2012-01-01T23:59:59.000Z

    We study the existence of absolutely maximally entangled (AME) states in quantum mechanics and its applications to quantum information. AME states are characterized by being maximally entangled for all bipartitions of the system and exhibit genuine multipartite entanglement. With such states, we present a novel parallel teleportation protocol which teleports multiple quantum states between groups of senders and receivers. The notable features of this protocol are that (i) the partition into senders and receivers can be chosen after the state has been distributed, and (ii) one group has to perform joint quantum operations while the parties of the other group only have to act locally on their system. We also prove the equivalence between pure state quantum secret sharing schemes and AME states with an even number of parties. This equivalence implies the existence of AME states for an arbitrary number of parties based on known results about the existence of quantum secret sharing schemes.

  8. 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...

  9. Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift

    SciTech Connect (OSTI)

    Kanematsu, Yusuke; Tachikawa, Masanori [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)] [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)

    2014-04-28T23:59:59.000Z

    We have developed the multicomponent hybrid density functional theory [MC-(HF+DFT)] method with polarizable continuum model (PCM) for the analysis of molecular properties including both nuclear quantum effect and solvent effect. The chemical shifts and H/D isotope shifts of the picolinic acid N-oxide (PANO) molecule in chloroform and acetonitrile solvents are applied by B3LYP electron exchange-correlation functional for our MC-(HF+DFT) method with PCM (MC-B3LYP/PCM). Our MC-B3LYP/PCM results for PANO are in reasonable agreement with the corresponding experimental chemical shifts and isotope shifts. We further investigated the applicability of our method for acetylacetone in several solvents.

  10. Stochastic quantization weakening and quantum entanglement decoherence

    E-Print Network [OSTI]

    Piero Chiarelli

    2014-12-23T23:59:59.000Z

    The paper investigates the non-local property of quantum mechanics in the quantum hydrodynamic analogy (QHA) given by Madelung. The role of the quantum potential in generating the non-local dynamics of quantum mechanics is analyzed. The work shows how in presence of noise the non-local properties as well as the quantization of the action are perturbed. The resulting stochastic QHA dynamics much depend by the strength of the interaction: Strongly bounded systems (such as linear ones) lead to quantum entangled stochastic behavior, while weakly bounded ones may be not able to maintain the quantum superposition of states on large distances and may loose their macro-scale quantum coherence acquiring the classical stochastic evolution . The work shows that in the frame of the stochastic approach it is possible to have freedom between quantum weakly bounded systems. The stochastic QHA model shows that the wave-function collapse to an eigenstates (deriving by interaction of a quantum microscopic system with a classical (macroscopic) one) can be described by the model itself as a kinetic quantum (relaxation) process to a stationary state. Since the time of the wave function decay to the eigenstate represents the minimum duration time of a measurement, the minimum uncertainty principle is shown to be compatible with the relativistic postulate about the light speed as the maximum velocity of transmission of interaction. About this topic, the paper shows that the Lorenz invariance of the relativistic quantum potential (coming from the Dirac equation) enforces the hypothesis that the superluminal transmission of information are not present in measurements on quantum entangled state.

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

    SciTech Connect (OSTI)

    Maeta, Takahiro [Graduate School of System Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); GlobalWafers Japan Co., Ltd., Higashikou, Seirou-machi, Kitakanbara-gun, Niigata 957-0197 (Japan); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan)

    2014-08-21T23:59:59.000Z

    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.

  12. Quantum discord determines the interferometric power of quantum states

    E-Print Network [OSTI]

    Davide Girolami; Alexandre M. Souza; Vittorio Giovannetti; Tommaso Tufarelli; Jefferson G. Filgueiras; Roberto S. Sarthour; Diogo O. Soares-Pinto; Ivan S. Oliveira; Gerardo Adesso

    2014-05-28T23:59:59.000Z

    Quantum metrology exploits quantum mechanical laws to improve the precision in estimating technologically relevant parameters such as phase, frequency, or magnetic fields. Probe states are usually tailored on the particular dynamics whose parameters are being estimated. Here we consider a novel framework where quantum estimation is performed in an interferometric configuration, using bipartite probe states prepared when only the spectrum of the generating Hamiltonian is known. We introduce a figure of merit for the scheme, given by the worst case precision over all suitable Hamiltonians, and prove that it amounts exactly to a computable measure of discord-type quantum correlations for the input probe. We complement our theoretical results with a metrology experiment, realized in a highly controllable room-temperature nuclear magnetic resonance setup, which provides a proof-of-concept demonstration for the usefulness of discord in sensing applications. Discordant probes are shown to guarantee a nonzero precision in the estimation procedure for different generating Hamiltonians, while classically correlated probes are unable to accomplish the estimation in a worst case setting. This work establishes a rigorous and direct operational interpretation for general quantum correlations, shedding light on their potential for quantum technology.

  13. Techniques for noise suppression and robust control in spin-based quantum information processors

    E-Print Network [OSTI]

    Borneman, Troy William

    2013-01-01T23:59:59.000Z

    Processing information quantum mechanically allows the relatively efficient solution of many important problems thought to be intractable on a classical computer. A primary challenge in experimentally implementing a quantum ...

  14. On the explanation for quantum statistics

    E-Print Network [OSTI]

    Simon Saunders

    2005-11-15T23:59:59.000Z

    The concept of classical indistinguishability is analyzed and defended against a number of well-known criticisms, with particular attention to the Gibbs' paradox. Granted that it is as much at home in classical as in quantum statistical mechanics, the question arises as to why indistinguishability, in quantum mechanics but not in classical mechanics, forces a change in statistics. The answer, illustrated with simple examples, is that the equilibrium measure on classical phase space is continuous, whilst on Hilbert space it is discrete. The relevance of names, or equivalently, properties stable in time that can be used as names, is also discussed.

  15. Effective quantum equations for the semiclassical description of the Hydrogen atom

    E-Print Network [OSTI]

    Guillermo Chacón-Acosta; Héctor H. Hernández

    2012-03-22T23:59:59.000Z

    We study the Hydrogen atom as a quantum mechanical system with a Coulomb like potential, with a semiclassical approach based on an effective description of quantum mechanics. This treatment allows us to describe the quantum state of the system as a system of infinite many classical equations for expectation values of configuration variables, their moments and quantum dispersions. It also provides a semiclassical description of the orbits and the evolution of observables and spreadings and their back-reaction on the evolution.

  16. On statistical mechanics in noncommutative spaces

    E-Print Network [OSTI]

    S. A. Alavi

    2007-09-26T23:59:59.000Z

    We study the formulation of quantum statistical mechanics in noncommutative spaces. We construct microcanonical and canonical ensemble theory in noncommutative spaces. We consider for illustration some basic and important examples in the framework of noncommutative statistical mechanics : (i). An electron in a magnetic field. (ii). A free particle in a box. (iii). A linear harmonic oscillator.

  17. Quantum Phase Space, Quantization Hierarchy, and Eclectic Quantum Many-Body System

    E-Print Network [OSTI]

    Dong-Sheng Wang

    2014-10-05T23:59:59.000Z

    An operator-valued quantum phase space formula is constructed. The phase space formula of Quantum Mechanics provides a natural link between first and second quantization, thus contributing to the understanding of quantization problem. By the combination of quantization and hamiltonization of dynamics, a quantization hierarchy is introduced, beyond the framework of first and second quantization and generalizing the standard quantum theory. We apply our quantization method to quantum many-body system and propose an eclectic model, in which the dimension of Hilbert space does not scale exponentially with the number of particles due to the locality of interaction, and the evolution is a constrained Hamiltonian dynamics.

  18. Quantum Refrigerator

    E-Print Network [OSTI]

    Michael Ben-Or; Daniel Gottesman; Avinatan Hassidim

    2013-01-09T23:59:59.000Z

    We consider fault-tolerant quantum computation in the context where there are no fresh ancilla qubits available during the computation, and where the noise is due to a general quantum channel. We show that there are three classes of noisy channels: In the first, typified by the depolarizing channel, computation is only possible for a logarithmic time. In the second class, of which the dephasing channel is an example, computation is possible for polynomial time. The amplitude damping channel is an example of the third class, and for this class of channels, it is possible to compute for an exponential time in the number of qubits available.

  19. Quantum Cavitation

    E-Print Network [OSTI]

    Paola Zizzi; Eliano Pessa; Fabio Cardone

    2010-06-05T23:59:59.000Z

    We consider the theoretical setting of a superfluid like 3He in a rotating container, which is set between the two layers of a type-II superconductor. We describe the superfluid vortices as a 2-dimensional Ising-like model on a triangular lattice in presence of local magnetic fields. The interaction term of the superfluid vortices with the Abrikosov vortices of the superconductor appears then as a symmetry breaking term in the free energy. Such a term gives a higher probability of quantum tunnelling across the potential barrier for bubbles nucleation, thus favouring quantum cavitation.

  20. Sandia National Laboratories: Quantum Optics

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

    ClimateQuantum Optics Quantum Optics videobanner Quantum Optics with a Single Semiconductor Quantum Dot Speaker: Weng Chow, EFRC Scientist Date: September 14, 2011 Event:...

  1. & Mechanical Engineering

    E-Print Network [OSTI]

    Zhou, Chongwu

    , robotics, and the development of new tools for integrated approaches to concurrent engineeringAME Aerospace & Mechanical Engineering #12;Aerospace and Mechanical Engineers design complex Engineering (AME) students conduct basic and applied research within and across the usual disciplinary

  2. Sulfur K-Edge XAS and DFT Calculations on NitrileHydratase: Geometric and Electronic Structure of the Non-heme Iron Active Site

    SciTech Connect (OSTI)

    Dey, Abhishek; Chow, Marina; /Stanford U., Chem. Dept.; Taniguchi, Kayoko; /Wako, RIKEN; Lugo-Mas, Priscilla; Davin, Steven; /Washington U., Seattle; Maeda, Mizuo; /SLAC,; Kovacs, Julie A.; /Washington U., Seattle; Odaka, Masafumi; /Wako, RIKEN; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.; /SLAC, SSRL

    2006-09-28T23:59:59.000Z

    The geometric and electronic structure of the active site of the non-heme iron enzyme nitrile hydratase (NHase) is studied using sulfur K-edge XAS and DFT calculations. Using thiolate (RS{sup -})-, sulfenate (RSO{sup -})-, and sulfinate (RSO{sub 2}{sup -})-ligated model complexes to provide benchmark spectral parameters, the results show that the S K-edge XAS is sensitive to the oxidation state of S-containing ligands and that the spectrum of the RSO- species changes upon protonation as the S-O bond is elongated (by {approx}0.1 {angstrom}). These signature features are used to identify the three cysteine residues coordinated to the low-spin Fe{sup III} in the active site of NHase as CysS{sup -}, CysSOH, and CysSO{sub 2}{sup -} both in the NO-bound inactive form and in the photolyzed active form. These results are correlated to geometry-optimized DFT calculations. The pre-edge region of the X-ray absorption spectrum is sensitive to the Z{sub eff} of the Fe and reveals that the Fe in [FeNO]{sup 6} NHase species has a Z{sub eff} very similar to that of its photolyzed Fe{sup III} counterpart. DFT calculations reveal that this results from the strong {pi} back-bonding into the {pi}* antibonding orbital of NO, which shifts significant charge from the formally t{sub 2}{sup 6} low-spin metal to the coordinated NO.

  3. Relation of classical non-equilibrium dynamics and quantum annealing

    E-Print Network [OSTI]

    Hidetosni Nishimori

    2015-03-07T23:59:59.000Z

    Non-equilibrium dynamics of the Ising model is a classical stochastic process whereas quantum mechanics has no stochastic elements in the classical sense. Nevertheless, it has been known that there exists a close formal relationship between these two processes. We reformulate this relationship and use it to compare the efficiency of simulated annealing that uses classical stochastic processes and quantum annealing to solve combinatorial optimization problems. It is shown that classical dynamics can be efficiently simulated by quantum-mechanical processes whereas the converse is not necessarily true. This may imply that quantum annealing may be regarded as a more powerful tool than simulated annealing for optimization problems.

  4. Quantum Holonomies for Quantum Computing

    E-Print Network [OSTI]

    Jiannis Pachos; Paolo Zanardi

    2001-03-19T23:59:59.000Z

    Holonomic Quantum Computation (HQC) is an all-geometrical approach to quantum information processing. In the HQC strategy information is encoded in degenerate eigen-spaces of a parametric family of Hamiltonians. The computational network of unitary quantum gates is realized by driving adiabatically the Hamiltonian parameters along loops in a control manifold. By properly designing such loops the non-trivial curvature of the underlying bundle geometry gives rise to unitary transformations i.e., holonomies that implement the desired unitary transformations. Conditions necessary for universal QC are stated in terms of the curvature associated to the non-abelian gauge potential (connection) over the control manifold. In view of their geometrical nature the holonomic gates are robust against several kind of perturbations and imperfections. This fact along with the adiabatic fashion in which gates are performed makes in principle HQC an appealing way towards universal fault-tolerant QC.

  5. Quantum Holonomies for Quantum Computing

    E-Print Network [OSTI]

    Pachos, J; Pachos, Jiannis; Zanardi, Paolo

    2001-01-01T23:59:59.000Z

    Holonomic Quantum Computation (HQC) is an all-geometrical approach to quantum information processing. In the HQC strategy information is encoded in degenerate eigen-spaces of a parametric family of Hamiltonians. The computational network of unitary quantum gates is realized by driving adiabatically the Hamiltonian parameters along loops in a control manifold. By properly designing such loops the non-trivial curvature of the underlying bundle geometry gives rise to unitary transformations i.e., holonomies that implement the desired unitary transformations. Conditions necessary for universal QC are stated in terms of the curvature associated to the non-abelian gauge potential (connection) over the control manifold. In view of their geometrical nature the holonomic gates are robust against several kind of perturbations and imperfections. This fact along with the adiabatic fashion in which gates are performed makes in principle HQC an appealing way towards universal fault-tolerant QC.

  6. Quantum++ - A C++11 quantum computing library

    E-Print Network [OSTI]

    Vlad Gheorghiu

    2014-12-15T23:59:59.000Z

    Quantum++ is a general-purpose multi-threaded quantum computing library written in C++11 and composed solely of header files. The library is not restricted to qubit systems or specific quantum information processing tasks, being capable of simulating arbitrary quantum processes. The main design factors taken in consideration were ease of use, portability, and performance.

  7. Quantum arithmetic with the Quantum Fourier Transform

    E-Print Network [OSTI]

    Lidia Ruiz-Perez; Juan Carlos Garcia-Escartin

    2014-11-21T23:59:59.000Z

    The Quantum Fourier Transform offers an interesting way to perform arithmetic operations on a quantum computer. We review existing Quantum Fourier Transform adders and multipliers and propose some modifications that extend their capabilities. Among the new circuits, we propose a quantum method to compute the weighted average of a series of inputs in the transform domain.

  8. Chaos, Fractal and Quantum Poincare Recurrences in Diamagnetic Kepler Problem

    E-Print Network [OSTI]

    A. Ugulava; L. Chotorlishvili; T. Kereselidze; V. Skrinnikov

    2006-08-01T23:59:59.000Z

    The statistics of quantum Poincare recurrences in Hilbert space for diamagnetic hydrogen atom in strong magnetic field has been investigated. It has been shown that quantities characterizing classical chaos are in a good agreement with the ones that are used to describe quantum chaos. The equality of classical and quantum Poincare recurrences has been shown. It has been proved that one of the signs of the emergence of quantum chaos is the irreversible transition from a pure quantum mechanical state to the mixed one.

  9. 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)

    2011-12-16T23:59:59.000Z

    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.

  10. Graphene-based qubits in quantum communications

    E-Print Network [OSTI]

    G. Y. Wu; N. -Y. Lue

    2012-07-09T23:59:59.000Z

    We explore the potential application of graphene-based qubits in photonic quantum communications. In particular, the valley pair qubit in double quantum dots of gapped graphene is investigated as a quantum memory in the implementation of quantum repeaters. For the application envisioned here, our work extends the recent study of the qubit (Wu et al., arXiv: 1104.0443; Phys. Rev. B 84, 195463 (2011)) to the case where the qubit is placed in a normal magnetic field-free configuration. It develops, for the configuration, a method of qubit manipulation, based on a unique AC electric field-induced, valley-orbit interaction-derived mechanism in gapped graphene. It also studies the optical response of graphene quantum dots in the configuration, in terms of valley excitation with respect to photonic polarization, and illustrates faithful photon \\leftrightarrow valley quantum state transfers. This work suggests the interesting prospect of an all-graphene approach for the solid state components of a quantum network, e.g., quantum computers and quantum memories in communications.

  11. Quantum Error Correction for Quantum Memories

    E-Print Network [OSTI]

    Barbara M. Terhal

    2015-01-20T23:59:59.000Z

    Active quantum error correction using qubit stabilizer codes has emerged as a promising, but experimentally challenging, engineering program for building a universal quantum computer. In this review we consider the formalism of qubit stabilizer and subsystem stabilizer codes and their possible use in protecting quantum information in a quantum memory. We review the theory of fault-tolerance and quantum error-correction, discuss examples of various codes and code constructions, the general quantum error correction conditions, the noise threshold, the special role played by Clifford gates and the route towards fault-tolerant universal quantum computation. The second part of the review is focused on providing an overview of quantum error correction using two-dimensional (topological) codes, in particular the surface code architecture. We discuss the complexity of decoding and the notion of passive or self-correcting quantum memories. The review does not focus on a particular technology but discusses topics that will be relevant for various quantum technologies.

  12. 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...

  13. Dimensional Reduction in Quantum Gravity

    E-Print Network [OSTI]

    G. 't Hooft

    2009-03-20T23:59:59.000Z

    The requirement that physical phenomena associated with gravitational collapse should be duly reconciled with the postulates of quantum mechanics implies that at a Planckian scale our world is not 3+1 dimensional. Rather, the observable degrees of freedom can best be described as if they were Boolean variables defined on a two-dimensional lattice, evolving with time. This observation, deduced from not much more than unitarity, entropy and counting arguments, implies severe restrictions on possible models of quantum gravity. Using cellular automata as an example it is argued that this dimensional reduction implies more constraints than the freedom we have in constructing models. This is the main reason why so-far no completely consistent mathematical models of quantum black holes have been found. Essay dedicated to Abdus Salam.

  14. Quantum Heat Engines Using Superconducting Quantum Circuits

    E-Print Network [OSTI]

    H. T. Quan; Y. D. Wang; Yu-xi Liu; C. P. Sun; Franco Nori

    2006-09-14T23:59:59.000Z

    We propose a quantum analog of the internal combustion engine used in most cars. Specifically, we study how to implement the Otto-type quantum heat engine (QHE) with the assistance of a Maxwell's demon. Three steps are required: thermalization, quantum measurement, and quantum feedback controlled by the Maxwell demon. We derive the positive-work condition of this composite QHE. Our QHE can be constructed using superconducting quantum circuits. We explicitly demonstrate the essential role of the demon in this macroscopic QHE.

  15. Statistical analysis of sampling methods in quantum tomography

    E-Print Network [OSTI]

    Thomas Kiesel

    2012-06-07T23:59:59.000Z

    In quantum physics, all measured observables are subject to statistical uncertainties, which arise from the quantum nature as well as the experimental technique. We consider the statistical uncertainty of the so-called sampling method, in which one estimates the expectation value of a given observable by empirical means of suitable pattern functions. We show that if the observable can be written as a function of a single directly measurable operator, the variance of the estimate from the sampling method equals to the quantum mechanical one. In this sense, we say that the estimate is on the quantum mechanical level of uncertainty. In contrast, if the observable depends on non-commuting operators, e.g. different quadratures, the quantum mechanical level of uncertainty is not achieved. The impact of the results on quantum tomography is discussed, and different approaches to quantum tomographic measurements are compared. It is shown explicitly for the estimation of quasiprobabilities of a quantum state, that balanced homodyne tomography does not operate on the quantum mechanical level of uncertainty, while the unbalanced homodyne detection does.

  16. Simulating a perceptron on a quantum computer

    E-Print Network [OSTI]

    Maria Schuld; Ilya Sinayskiy; Francesco Petruccione

    2014-12-11T23:59:59.000Z

    Perceptrons are the basic computational unit of artificial neural networks, as they model the activation mechanism of an output neuron due to incoming signals from its neighbours. As linear classifiers, they play an important role in the foundations of machine learning. In the context of the emerging field of quantum machine learning, several attempts have been made to develop a corresponding unit using quantum information theory. Based on the quantum phase estimation algorithm, this paper introduces a quantum perceptron model imitating the step-activation function of a classical perceptron. This scheme requires resources in $\\mathcal{O}(n)$ (where $n$ is the size of the input) and promises efficient applications for more complex structures such as trainable quantum neural networks.

  17. Time-optimal navigation through quantum wind

    E-Print Network [OSTI]

    Dorje C. Brody; Gary W. Gibbons; David M. Meier

    2015-02-19T23:59:59.000Z

    The quantum navigation problem of finding the time-optimal control Hamiltonian that transports a given initial state to a target state through quantum wind, that is, under the influence of external fields or potentials, is analysed. By lifting the problem from the state space to the space of unitary gates realising the required task, we are able to deduce the form of the solution to the problem by deriving a universal quantum speed limit. The expression thus obtained indicates that further simplifications of this apparently difficult problem are possible if we switch to the interaction picture of quantum mechanics. A complete solution to the navigation problem for an arbitrary quantum system is then obtained, and the behaviour of the solution is illustrated in the case of a two-level system.

  18. Non-linearities in the quantum multiverse

    E-Print Network [OSTI]

    Orfeu Bertolami; Victor Herdeiro

    2012-08-01T23:59:59.000Z

    It has been recently proposed that the multiverse of eternal inflation and the many-worlds interpretation of quantum mechanics can be identified, yielding a new view on the measure and measurement problems. In the present note, we argue that a non-linear evolution of observables in the quantum multiverse would be an obstacle for such a description and that these non-linearities are expected from quite general arguments.

  19. Fractional Quantum Hall States in Graphene

    E-Print Network [OSTI]

    Ahmed Jellal; Bellati Malika

    2011-04-27T23:59:59.000Z

    We quantum mechanically analyze the fractional quantum Hall effect in graphene. This will be done by building the corresponding states in terms of a potential governing the interactions and discussing other issues. More precisely, we consider a system of particles in the presence of an external magnetic field and take into account of a specific interaction that captures the basic features of the Laughlin series \

  20. Quantum field theory and the Standard Model

    E-Print Network [OSTI]

    W. Hollik

    2010-12-17T23:59:59.000Z

    In this lecture we discuss the basic ingredients for gauge invariant quantum field theories. We give an introduction to the elements of quantum field theory, to the construction of the basic Lagrangian for a general gauge theory, and proceed with the formulation of QCD and the electroweak Standard Model with electroweak symmetry breaking via the Higgs mechanism. The phenomenology of W and Z bosons is discussed and implications for the Higgs boson are derived from comparison with experimental precision data.

  1. Adiabatically implementing quantum gates

    SciTech Connect (OSTI)

    Sun, Jie; Lu, Songfeng, E-mail: lusongfeng@hotmail.com; Liu, Fang [School of Computer Science and Technology, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2014-06-14T23:59:59.000Z

    We show that, through the approach of quantum adiabatic evolution, all of the usual quantum gates can be implemented efficiently, yielding running time of order O(1). This may be considered as a useful alternative to the standard quantum computing approach, which involves quantum gates transforming quantum states during the computing process.

  2. ancilla-driven quantum computation: Topics by E-print Network

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

    theory and computer science, including Shannon's theorem, error correcting codes, Turing machines and computational complexity. The principles of quantum mechanics are then...

  3. Classification of macroscopic quantum effects

    E-Print Network [OSTI]

    Tristan Farrow; Vlatko Vedral

    2014-06-03T23:59:59.000Z

    We review canonical experiments on systems that have pushed the boundary between the quantum and classical worlds towards much larger scales, and discuss their unique features that enable quantum coherence to survive. Because the types of systems differ so widely, we use a case by case approach to identifying the different parameters and criteria that capture their behaviour in a quantum mechanical framework. We find it helpful to categorise systems into three broad classes defined by mass, spatio-temporal coherence, and number of particles. The classes are not mutually exclusive and in fact the properties of some systems fit into several classes. We discuss experiments by turn, starting with interference of massive objects like macromolecules and micro-mechanical resonators, followed by self-interference of single particles in complex molecules, before examining the striking advances made with superconducting qubits. Finally, we propose a theoretical basis for quantifying the macroscopic features of a system to lay the ground for a more systematic comparison of the quantum properties in disparate systems.

  4. A quantum measure of the multiverse

    E-Print Network [OSTI]

    Alexander Vilenkin

    2013-12-11T23:59:59.000Z

    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.

  5. A quantum measure of the multiverse

    E-Print Network [OSTI]

    Vilenkin, Alexander

    2013-01-01T23:59:59.000Z

    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.

  6. Exact Classical Correspondence in Quantum Cosmology

    E-Print Network [OSTI]

    Moncy V. John

    2014-05-30T23:59:59.000Z

    We find a Friedmann model with appropriate matter/energy density such that the solution of the Wheeler-DeWitt equation exactly corresponds to the classical evolution. The well-known problems in quantum cosmology disappear in the resulting coasting evolution. The exact quantum-classical correspondence is demonstrated with the help of the de Broglie-Bohm and modified de Broglie-Bohm approaches to quantum mechanics. It is reassuring that such a solution leads to a robust model for the universe, which agrees well with cosmological expansion indicated by SNe Ia data.

  7. Quantum Information Science | ornl.gov

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

    Analysis Behavioral Sciences Geographic Information Science and Technology Quantum Information Science Quantum Communication and Security Quantum-Enhanced Sensing Quantum...

  8. Quantum nonlocality

    SciTech Connect (OSTI)

    Stapp, H.P.

    1988-04-01T23:59:59.000Z

    It is argued that the validity of the predictions of quantum theory in certain spin-correlation experiments entails a violation of Einstein's locality idea that no causal influence can act outside the forward light cone. First, two preliminary arguments suggesting such a violation are reviewed. They both depend, in intermediate stages, on the idea that the results of certain unperformed experiments are physically determinate. The second argument is entangled also with the problem of the meaning of physical reality. A new argument having neither of these characteristics is constructed. It is based strictly on the orthodox ideas of Bohr and Heisenberg, and has no realistic elements, or other ingredients, that are alien to orthodox quantum thinking.

  9. Sideband Cooling Micromechanical Motion to the Quantum Ground State

    E-Print Network [OSTI]

    Teufel, J D; Li, Dale; Harlow, J H; Allman, M S; Cicak, K; Sirois, A J; Whittaker, J D; Lehnert, K W; Simmonds, R W

    2011-01-01T23:59:59.000Z

    The advent of laser cooling techniques revolutionized the study of many atomic-scale systems. This has fueled progress towards quantum computers by preparing trapped ions in their motional ground state, and generating new states of matter by achieving Bose-Einstein condensation of atomic vapors. Analogous cooling techniques provide a general and flexible method for preparing macroscopic objects in their motional ground state, bringing the powerful technology of micromechanics into the quantum regime. Cavity opto- or electro-mechanical systems achieve sideband cooling through the strong interaction between light and motion. However, entering the quantum regime, less than a single quantum of motion, has been elusive because sideband cooling has not sufficiently overwhelmed the coupling of mechanical systems to their hot environments. Here, we demonstrate sideband cooling of the motion of a micromechanical oscillator to the quantum ground state. Entering the quantum regime requires a large electromechanical inte...

  10. Cavity quantum electro-optics

    E-Print Network [OSTI]

    Mankei Tsang

    2010-06-30T23:59:59.000Z

    The quantum dynamics of the coupling between a cavity optical field and a resonator microwave field via the electro-optic effect is studied. This coupling has the same form as the opto-mechanical coupling via radiation pressure, so all previously considered opto-mechanical effects can in principle be observed in electro-optic systems as well. In particular, I point out the possibilities of laser cooling of the microwave mode, entanglement between the optical mode and the microwave mode via electro-optic parametric amplification, and back-action-evading optical measurements of a microwave quadrature.

  11. Thermo-quantum diffusion

    E-Print Network [OSTI]

    Roumen Tsekov

    2011-04-15T23:59:59.000Z

    A new approach to thermo-quantum diffusion is proposed and a nonlinear quantum Smoluchowski equation is derived, which describes classical diffusion in the field of the Bohm quantum potential. A nonlinear thermo-quantum expression for the diffusion front is obtained, being a quantum generalization of the classical Einstein law. The quantum diffusion at zero temperature is also described and a new dependence of the position dispersion on time is derived. A stochastic Bohm-Langevin equation is also proposed.

  12. Co-existence of states in quantum systems

    E-Print Network [OSTI]

    Yoritaka Iwata

    2014-07-26T23:59:59.000Z

    Co-existence of different states is a profound concept, which possibly underlies the phase transition and the symmetry breaking. Because of a property inherent to quantum mechanics (cf. uncertainty), the co-existence is expected to appear more naturally in quantum-microscopic systems than in macroscopic systems. In this paper a mathematical theory describing co-existence of states in quantum systems is presented, and the co-existence is classified into 9 types.

  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...

  14. Observation of non-Markovian micro-mechanical Brownian motion

    E-Print Network [OSTI]

    S. Groeblacher; A. Trubarov; N. Prigge; M. Aspelmeyer; J. Eisert

    2015-02-22T23:59:59.000Z

    At the heart of understanding the emergence of a classical world from quantum theory is the insight that all macroscopic quantum systems are to some extent coupled to an environment and hence are open systems. The associated loss of quantum coherence, i.e. decoherence, is also detrimental for quantum information processing applications. In contrast, properly engineered quantum noise can counteract decoherence and can even be used in robust quantum state generation. To exploit the detailed dynamics of a quantum system it is therefore crucial to obtain both good knowledge and control over its environment. An explicit modelling of the environment, however, may often not be possible. In this case, simplifying assumptions concerning the nature of the underlying quantum noise are being made that do not necessarily hold for real devices. Micro- and nano-mechanical resonators constitute prominent examples. They are now emerging as promising devices for quantum science. Because of their complex solid-state nature, the properties of their intrinsic decoherence mechanisms have been the subject of intense research for decades. Here we present a method to reconstruct the relevant properties of the environment, that is, its spectral density, of the centre of mass motion of a micro-mechanical oscillator. We observe a clear signature of non-Markovian Brownian motion, which is in contrast to the current paradigm to treat the thermal environment of mechanical quantum resonators as fully Markovian. The presented method, inspired by methods of system identification, can easily be transferred to other harmonic systems that are embedded in a complex environment, for example electronic or nuclear spin states in a solid state matrix. Our results also open up a route for mechanical quantum state engineering via coupling to unorthodox reservoirs.

  15. Quantum optomechanical piston engines powered by heat

    E-Print Network [OSTI]

    Andrea Mari; Alessandro Farace; Vittorio Giovannetti

    2014-07-31T23:59:59.000Z

    We study two different models of optomechanical systems where a temperature gradient between two radiation baths is exploited for inducing self-sustained coherent oscillations of a mechanical resonator. Viewed from a thermodynamic perspective, such systems represent quantum instances of self-contained thermal machines converting heat into a periodic mechanical motion and thus they can be interpreted as nano-scale analogues of macroscopic piston engines. Our models are potentially suitable for testing fundamental aspects of quantum thermodynamics in the laboratory and for applications in energy efficient nanotechnology.

  16. Local Detection of Quantum Correlations with a Single Trapped Ion

    E-Print Network [OSTI]

    M. Gessner; M. Ramm; T. Pruttivarasin; A. Buchleitner; H. -P. Breuer; H. Haeffner

    2014-08-11T23:59:59.000Z

    As one of the most striking features of quantum mechanics, quantum correlations are at the heart of quantum information science. Detection of correlations usually requires access to all the correlated subsystems. However, in many realistic scenarios this is not feasible since only some of the subsystems can be controlled and measured. Such cases can be treated as open quantum systems interacting with an inaccessible environment. Initial system-environment correlations play a fundamental role for the dynamics of open quantum systems. Following a recent proposal, we exploit the impact of the correlations on the open-system dynamics to detect system-environment quantum correlations without accessing the environment. We use two degrees of freedom of a trapped ion to model an open system and its environment. The present method does not require any assumptions about the environment, the interaction or the initial state and therefore provides a versatile tool for the study of quantum systems.

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

    DOE Patents [OSTI]

    Forrest, Stephen R. (Ann Arbor, MI)

    2008-08-19T23:59:59.000Z

    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.

  18. Applied Physics Graduate Program The Rice Quantum Institute

    E-Print Network [OSTI]

    Richards-Kortum, Rebecca

    94 Applied Physics Graduate Program The Rice Quantum Institute Participating Faculty This program is open to faculty from physics and astronomy, chemistry, mechanical engineering and materials science and the engineering divisions at Rice and overseen by the Rice Quantum Institute (RQI), the Applied Physics Program

  19. Quantum maximum-entropy principle for closed quantum hydrodynamic transport within a Wigner function formalism

    SciTech Connect (OSTI)

    Trovato, M. [Dipartimento di Matematica, Universita di Catania, Viale A. Doria, I-95125 Catania (Italy); Reggiani, L. [Dipartimento di Ingegneria dell' Innovazione and CNISM, Universita del Salento, Via Arnesano s/n, I-73100 Lecce (Italy)

    2011-12-15T23:59:59.000Z

    By introducing a quantum entropy functional of the reduced density matrix, the principle of quantum maximum entropy is asserted as fundamental principle of quantum statistical mechanics. Accordingly, we develop a comprehensive theoretical formalism to construct rigorously a closed quantum hydrodynamic transport within a Wigner function approach. The theoretical formalism is formulated in both thermodynamic equilibrium and nonequilibrium conditions, and the quantum contributions are obtained by only assuming that the Lagrange multipliers can be expanded in powers of ({h_bar}/2{pi}){sup 2}. In particular, by using an arbitrary number of moments, we prove that (1) on a macroscopic scale all nonlocal effects, compatible with the uncertainty principle, are imputable to high-order spatial derivatives, both of the numerical density n and of the effective temperature T; (2) the results available from the literature in the framework of both a quantum Boltzmann gas and a degenerate quantum Fermi gas are recovered as a particular case; (3) the statistics for the quantum Fermi and Bose gases at different levels of degeneracy are explicitly incorporated; (4) a set of relevant applications admitting exact analytical equations are explicitly given and discussed; (5) the quantum maximum entropy principle keeps full validity in the classical limit, when ({h_bar}/2{pi}){yields}0.

  20. Quantum walks and relativistic quantum simulations

    E-Print Network [OSTI]

    Blatt, Rainer

    in a quantum simulation of the Klein para- dox. The position and momentum of a relativistic Dirac particle

  1. Quantum coherence and correlations in quantum system

    E-Print Network [OSTI]

    Zhengjun Xi; Yongming Li; Heng Fan

    2014-12-24T23:59:59.000Z

    Criteria of measure quantifying quantum coherence, a unique property of quantum system, are proposed recently. In this paper, we firstly give an uncertainty-like expression relating the coherence and the entropy of quantum system. Then, we obtain three trade-offs among the coherence, the discord and the deficit in the bipartite quantum system.As a consequence, we obtain that the relative entropy of coherence satisfies the super-additivity. Finally, we discuss the relations between the entanglement and the coherence.

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

    SciTech Connect (OSTI)

    Colvin, M.E.; Nelson, J.S.; Mori, E. [and others

    1997-01-01T23:59:59.000Z

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

  3. 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

    2013-09-15T23:59:59.000Z

    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.

  4. Peierls distorted chain as a quantum data bus for quantum state transfer

    E-Print Network [OSTI]

    M. X. Huo; Ying Li; Z. Song; C. P. Sun

    2006-06-01T23:59:59.000Z

    We systematically study the transfer of quantum state of electron spin as the flying qubit along a half-filled Peierls distorted tight-binding chain described by the Su-Schrieffer-Heeger (SSH) model, which behaves as a quantum data bus. This enables a novel physical mechanism for quantum communication with always-on interaction: the effective hopping of the spin carrier between sites $A$ and $B$ connected to two sites in this SSH chain can be induced by the quasi-excitations of the SSH model. As we prove, it is the Peierls energy gap of the SSH quasi-excitations that plays a crucial role to protect the robustness of the quantum state transfer process. Moreover, our observation also indicates that such a scheme can also be employed to explore the intrinsic property of the quantum system.

  5. 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 [Department of Chemistry, University of Calgary, University Drive 2500, Calgary, Alberta T2N 1N4 (Canada)] [Department of Chemistry, University of Calgary, University Drive 2500, Calgary, Alberta T2N 1N4 (Canada)

    2014-05-14T23:59:59.000Z

    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.

  6. 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., E-mail: rpchaudhary65@gmail.com [Sant Longowal Institute of Engineering and Technology, Department of Chemistry (India)

    2013-12-15T23:59:59.000Z

    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.

  7. Ground State Quantum Computation

    E-Print Network [OSTI]

    Ari Mizel; M. W. Mitchell; Marvin L. Cohen

    1999-08-11T23:59:59.000Z

    We formulate a novel ground state quantum computation approach that requires no unitary evolution of qubits in time: the qubits are fixed in stationary states of the Hamiltonian. This formulation supplies a completely time-independent approach to realizing quantum computers. We give a concrete suggestion for a ground state quantum computer involving linked quantum dots.

  8. Programmable quantum simulation by dynamic Hamiltonian engineering

    E-Print Network [OSTI]

    David L. Hayes; Steven T. Flammia; Michael J. Biercuk

    2014-06-18T23:59:59.000Z

    Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent experiments in a range of technical platforms have demonstrated the basic functionality of quantum simulation applied to quantum magnetism, quantum phase transitions, and relativistic quantum mechanics. In all cases, the underlying hardware platforms restrict the achievable inter-particle interaction, forming a serious constraint on the ability to realize a versatile, programmable quantum simulator. In this work, we address this problem by developing novel sequences of unitary operations that engineer desired effective Hamiltonians in the time-domain. The result is a hybrid programmable analog simulator permitting a broad class of interacting spin-lattice models to be generated starting only with an arbitrary long-range native inter-particle interaction and single-qubit addressing. Specifically, our approach permits the generation of all symmetrically coupled translation-invariant two-body Hamiltonians with homogeneous on-site terms, a class which includes all spin-1/2 XYZ chains, but generalized to include long-range couplings. Building on previous work proving that universal simulation is possible using both entangling gates and single-qubit unitaries, we show that determining the "program" of unitary pulses to implement an arbitrary spin Hamiltonian can be formulated as a linear program that runs in polynomial time and scales efficiently in hardware resources. Our analysis extends from circuit model quantum information to adiabatic quantum evolutions, where our approach allows for the creation of non-native ground state solutions to a computation.

  9. Localized quantum walks as secured quantum memory

    E-Print Network [OSTI]

    C. M. Chandrashekar; Th. Busch

    2015-04-21T23:59:59.000Z

    We show that a quantum walk process can be used to construct and secure quantum memory. More precisely, we show that a localized quantum walk with temporal disorder can be engineered to store the information of a single, unknown qubit on a compact position space and faithfully recover it on demand. Since the localization occurss with a finite spread in position space, the stored information of the qubit will be naturally secured from the simple eavesdropper. Our protocol can be adopted to any quantum system for which experimental control over quantum walk dynamics can be achieved.

  10. Quantum search without entanglement

    E-Print Network [OSTI]

    Lloyd, S

    2000-01-01T23:59:59.000Z

    Entanglement of quantum variables is usually thought to be a prerequisite for obtaining quantum speed-ups of information processing tasks such as searching databases. This paper presents methods for quantum search that give a speed-up over classical methods, but that do not require entanglement. These methods rely instead on interference to provide a speed-up. Search without entanglement comes at a cost: although they outperform analogous classical devices, the quantum devices that perform the search are not universal quantum computers and require exponentially greater overhead than a quantum computer that operates using entanglement. Quantum search without entanglement is compared to classical search using waves.

  11. Quantum search without entanglement

    E-Print Network [OSTI]

    Seth Lloyd

    1999-03-16T23:59:59.000Z

    Entanglement of quantum variables is usually thought to be a prerequisite for obtaining quantum speed-ups of information processing tasks such as searching databases. This paper presents methods for quantum search that give a speed-up over classical methods, but that do not require entanglement. These methods rely instead on interference to provide a speed-up. Search without entanglement comes at a cost: although they outperform analogous classical devices, the quantum devices that perform the search are not universal quantum computers and require exponentially greater overhead than a quantum computer that operates using entanglement. Quantum search without entanglement is compared to classical search using waves.

  12. Probabilistic quantum phase-space simulation of Bell violations and their dynamical evolution

    E-Print Network [OSTI]

    Laura Rosales-Zárate; Bogdan Opanchuk; Peter D. Drummond; Margaret D. Reid

    2014-07-09T23:59:59.000Z

    Quantum simulations of Bell inequality violations are numerically obtained using probabilistic phase space methods, namely the positive P-representation. In this approach the moments of quantum observables are evaluated as moments of variables that have values outside the normal eigenvalue range. There is thus a parallel with quantum weak measurements and weak values. Nevertheless, the representation is exactly equivalent to quantum mechanics. A number of states violating Bell inequalities are sampled, demonstrating that these quantum paradoxes can be treated with probabilistic methods. We treat quantum dynamics by simulating the time evolution of the Bell state formed via parametric down-conversion, and discuss multi-mode generalizations.

  13. Quantum Thermodynamic Cycles and quantum heat engines

    E-Print Network [OSTI]

    H. T. Quan; Yu-xi Liu; C. P. Sun; Franco Nori

    2007-04-03T23:59:59.000Z

    In order to describe quantum heat engines, here we systematically study isothermal and isochoric processes for quantum thermodynamic cycles. Based on these results the quantum versions of both the Carnot heat engine and the Otto heat engine are defined without ambiguities. We also study the properties of quantum Carnot and Otto heat engines in comparison with their classical counterparts. Relations and mappings between these two quantum heat engines are also investigated by considering their respective quantum thermodynamic processes. In addition, we discuss the role of Maxwell's demon in quantum thermodynamic cycles. We find that there is no violation of the second law, even in the existence of such a demon, when the demon is included correctly as part of the working substance of the heat engine.

  14. Quantum Ice : a quantum Monte Carlo study

    E-Print Network [OSTI]

    Nic Shannon; Olga Sikora; Frank Pollmann; Karlo Penc; Peter Fulde

    2011-12-13T23:59:59.000Z

    Ice states, in which frustrated interactions lead to a macroscopic ground-state degeneracy, occur in water ice, in problems of frustrated charge order on the pyrochlore lattice, and in the family of rare-earth magnets collectively known as spin ice. Of particular interest at the moment are "quantum spin ice" materials, where large quantum fluctuations may permit tunnelling between a macroscopic number of different classical ground states. Here we use zero-temperature quantum Monte Carlo simulations to show how such tunnelling can lift the degeneracy of a spin or charge ice, stabilising a unique "quantum ice" ground state --- a quantum liquid with excitations described by the Maxwell action of 3+1-dimensional quantum electrodynamics. We further identify a competing ordered "squiggle" state, and show how both squiggle and quantum ice states might be distinguished in neutron scattering experiments on a spin ice material.

  15. Quantum Bootstrapping via Compressed Quantum Hamiltonian Learning

    E-Print Network [OSTI]

    Nathan Wiebe; Christopher Granade; David G. Cory

    2015-03-30T23:59:59.000Z

    Recent work has shown that quantum simulation is a valuable tool for learning empirical models for quantum systems. We build upon these results by showing that a small quantum simulators can be used to characterize and learn control models for larger devices for wide classes of physically realistic Hamiltonians. This leads to a new application for small quantum computers: characterizing and controlling larger quantum computers. Our protocol achieves this by using Bayesian inference in concert with Lieb-Robinson bounds and interactive quantum learning methods to achieve compressed simulations for characterization. Whereas Fisher information analysis shows that current methods which employ short-time evolution are suboptimal, interactive quantum learning allows us to overcome this limitation. We illustrate the efficiency of our bootstrapping protocol by showing numerically that an 8-qubit Ising model simulator can be used to calibrate and control a 50 qubit Ising simulator while using only about 750 kilobits of experimental data.

  16. On strategy of relativistic quantum theory construction

    E-Print Network [OSTI]

    Yuri A. Rylov

    2006-01-16T23:59:59.000Z

    Two different strategies of the relativistic quantum theory construction are considered and evaluated. The first strategy is the conventional strategy, based on application of the quantum mechanics technique to relativistic systems. This approach cannot solve the problem of pair production. The apparent success of QFT at solution of this problem is conditioned by the inconsistency of QFT, when the commutation relations are incompatible with the dynamic equations. (The inconsistent theory "can solve" practically any problem, including the problem of pair production). The second strategy is based on application of fundamental principles of classical dynamics and those of statistical description to relativistic dynamic systems. It seems to be more reliable, because this strategy does not use quantum principles, and the main problem of QFT (join of nonrelativistic quantum principles with the principles of relativity) appears to be eliminated.

  17. Ultrafast Pulse Shaping Approaches to Quantum Computing

    E-Print Network [OSTI]

    Debabrata Goswami

    2003-12-24T23:59:59.000Z

    Quantum computing exploits the quantum-mechanical nature of matter to exist in multiple possible states simultaneously. This new approach promises to revolutionize the present form of computing. As an approach to quantum computing, we discuss ultrafast laser pulse shaping, in particular, the acousto-optic modulator based Fourier-Transform pulse-shaper, which has the ability to modulate tunable high power ultrafast laser pulses. We show that optical pulse shaping is an attractive route to quantum computing since shaped pulses can be transmitted over optical hardware and the same infrastructure can be used for computation and optical information transfer. We also address the problem of extending coherence-times for optically induced processes.

  18. Quantum ratchet transport with minimal dispersion rate

    E-Print Network [OSTI]

    Zhan, Fei; Ponomarev, A V; Hänggi, P

    2011-01-01T23:59:59.000Z

    We analyze the performance of quantum ratchets by considering the dynamics of an initially localized wave packet loaded into a flashing periodic potential. The directed center-of-mass motion can be initiated by the uniform modulation of the potential height, provided that the modulation protocol breaks all relevant time- and spatial reflection symmetries. A poor performance of quantum ratchet transport is characterized by a slow net motion and a fast diffusive spreading of the wave packet, while the desirable optimal performance is the contrary. By invoking a quantum analog of the classical P\\'eclet number, namely the quotient of the group velocity and the dispersion of the propagating wave packet, we calibrate the transport properties of flashing quantum ratchets and discuss the mechanisms that yield low-dispersive directed transport.

  19. Quantum ratchet transport with minimal dispersion rate

    E-Print Network [OSTI]

    Fei Zhan; S. Denisov; A. V. Ponomarev; P. Hänggi

    2011-10-11T23:59:59.000Z

    We analyze the performance of quantum ratchets by considering the dynamics of an initially localized wave packet loaded into a flashing periodic potential. The directed center-of-mass motion can be initiated by the uniform modulation of the potential height, provided that the modulation protocol breaks all relevant time- and spatial reflection symmetries. A poor performance of quantum ratchet transport is characterized by a slow net motion and a fast diffusive spreading of the wave packet, while the desirable optimal performance is the contrary. By invoking a quantum analog of the classical P\\'eclet number, namely the quotient of the group velocity and the dispersion of the propagating wave packet, we calibrate the transport properties of flashing quantum ratchets and discuss the mechanisms that yield low-dispersive directed transport.

  20. Sensitive Chemical Compass Assisted by Quantum Criticality

    E-Print Network [OSTI]

    C. Y. Cai; Qing Ai; H. T. Quan; C. P. Sun

    2011-05-12T23:59:59.000Z

    The radical-pair-based chemical reaction could be used by birds for the navigation via the geomagnetic direction. An inherent physical mechanism is that the quantum coherent transition from a singlet state to triplet states of the radical pair could response to the weak magnetic field and be sensitive to the direction of such a field and then results in different photopigments in the avian eyes to be sensed. Here, we propose a quantum bionic setup for the ultra-sensitive probe of a weak magnetic field based on the quantum phase transition of the environments of the two electrons in the radical pair. We prove that the yield of the chemical products via the recombination from the singlet state is determined by the Loschmidt echo of the environments with interacting nuclear spins. Thus quantum criticality of environments could enhance the sensitivity of the detection of the weak magnetic field.