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1

Quantum Mechanics and Gravitation  

E-Print Network [OSTI]

In summer 1999 an experiment at ILL, Grenoble was conducted. So-called ultra-cold neutrons (UCN) were trapped in the vertical direction between the Fermi-potential of a smooth mirror below and the gravitational potential of the earth above [Ne00, Ru00]. If quantum mechanics turns out to be a sufficiently correct description of the phenomena in the regime of classical, weak gravitation, one should observe the forming of quantized bound states in the vertical direction above a mirror. Already in a simplified view, the data of the experiment provides strong evidence for the existence of such gravitationally bound quantized states. A successful quantum-mechanical description would then provide a convincing argument, that the socalled first quantization can be used for gravitation as an interaction potential, as this is widely expected. Furthermore, looking at the characteristic length scales of about 10 mikron of such bound states formed by UCN, one sees, that a complete quantum mechanical description of this experiment additionally would enable one to check for possible modifications of Newtonian gravitation on distance scales being one order of magnitude below currently available tests [Ad00]. The work presented here deals mainly with the development of a quantum mechanical description of the experiment.

A. Westphal

2003-04-08T23:59:59.000Z

2

Fields and Quantum Mechanics  

E-Print Network [OSTI]

The quantum field theories (QFT) constructed in [1,2] include phenomenology of interest. The constructions approximate: scattering by $1/r$ and Yukawa potentials in non-relativistic approximations; and the first contributing order of the Feynman series for Compton scattering. To have a semi-norm, photon states are constrained to transverse polarizations and for Compton scattering, the constructed cross section deviates at large momentum exchanges from the cross section prediction of the Feynman rules. Discussion includes the incompatibility of canonical quantization with the constructed interacting fields, and the role of interpretations of quantum mechanics in realizing QFT.

Glenn Eric Johnson

2014-12-21T23:59:59.000Z

3

Nonlinear friction in quantum mechanics  

E-Print Network [OSTI]

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.

Roumen Tsekov

2010-03-01T23:59:59.000Z

4

First principles DFT study of dye-sensitized CdS quantum dots  

SciTech Connect (OSTI)

Dye-sensitized quantum dots (QDs) are considered promising candidates for dye-sensitized solar cells. In order to maximize their efficiency, detailed theoretical studies are important. Here, we report a first principles density functional theory (DFT) investigation of experimentally realized dye - sensitized QD / ligand systems, viz., Cd{sub 16}S{sub 16}, capped with acetate molecules and a coumarin dye. The hybrid B3LYP functional and a 6?311+G(d,p)/LANL2dz basis set are used to study the geometric, energetic and electronic properties of these clusters. There is significant structural rearrangement in all the clusters studied - on the surface for the bare QD, and in the positions of the acetate / dye ligands for the ligated QDs. The density of states (DOS) of the bare QD shows states in the band gap, which disappear on surface passivation with the acetate molecules. Interestingly, in the dye-sensitised QD, the HOMO is found to be localized mainly on the dye molecule, while the LUMO is on the QD, as required for photo-induced electron injection from the dye to the QD.

Jain, Kalpna; Singh, Kh. S. [Department of Physics, D. J. College, Baraut -250611, U.P. (India); Kishor, Shyam, E-mail: shyam387@gmail.com [Department of Chemistry, J. V. College, Baraut -250611, U.P. (India); Josefesson, Ida; Odelius, Michael [Fysikum, Albanova University Center, Stockholm University, S-106 91 Stockholm (Sweden); Ramaniah, Lavanya M. [High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai-400085 (India)

2014-04-24T23:59:59.000Z

5

From Quantum Mechanics to Thermodynamics?  

E-Print Network [OSTI]

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

Steinhoff, Heinz-Jürgen

6

Quantum Mechanical Description of Fluid Dynamics  

E-Print Network [OSTI]

In this paper, we deal with fluid motion in terms of quantum mechanics. Mechanism accounting for the appearance of quantum behavior is discussed.

H. Y. Cui

2001-08-16T23:59:59.000Z

7

Quantum Mechanical Clock and Classical Relativistic Clock  

E-Print Network [OSTI]

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.

Hitoshi Kitada

2004-07-08T23:59:59.000Z

8

Phase space quantum mechanics - Direct  

SciTech Connect (OSTI)

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.

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

9

Free will and quantum mechanics  

E-Print Network [OSTI]

A simple example is provided showing that violation of free will allows to reproduce the quantum mechanical predictions, and that the Clauser-Horne parameter can take the maximum value 4 for a proper choice.

Antonio Di Lorenzo

2011-05-05T23:59:59.000Z

10

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...

11

Probable Inference and Quantum Mechanics  

SciTech Connect (OSTI)

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.

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

2009-12-08T23:59:59.000Z

12

Quantum mechanical time contradicts the uncertainty principle  

E-Print Network [OSTI]

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

Hitoshi Kitada

1999-11-17T23:59:59.000Z

13

Visualizing quantum mechanics in phase space  

E-Print Network [OSTI]

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.

Heiko Bauke; Noya Ruth Itzhak

2011-01-11T23:59:59.000Z

14

Quantum Mechanics and Representation Theory Columbia University  

E-Print Network [OSTI]

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

Woit, Peter

15

Statistical Mechanics and Quantum Cosmology  

E-Print Network [OSTI]

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.

B. L. Hu

1995-11-29T23:59:59.000Z

16

Quantum ballistic evolution in quantum mechanics: Application to quantum computers  

SciTech Connect (OSTI)

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.}

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

17

Quantum mechanical effects from deformation theory  

SciTech Connect (OSTI)

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.

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

18

A Process Model of Quantum Mechanics  

E-Print Network [OSTI]

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.

William Sulis

2014-04-21T23:59:59.000Z

19

MiniDFT  

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

MiniDFT MiniDFT Description MiniDFT is a plane-wave denstity functional theory (DFT) mini-app for modeling materials. Given an set of atomic coordinates and pseudopotentials,...

20

The equivalence principle in classical mechanics and quantum mechanics  

E-Print Network [OSTI]

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.

Philip D. Mannheim

2000-04-03T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


21

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

22

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

SciTech Connect (OSTI)

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.

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

23

STOPPING TIMES IN QUANTUM MECHANICS  

E-Print Network [OSTI]

(Stinespring, Kraus). 3". Time-dependant case General time evolution of an open quantum sys- tem = (Pt)t0

Attal, Stéphane

24

From Quantum Mechanics to Quantum Field Theory: The Hopf route  

E-Print Network [OSTI]

From Quantum Mechanics to Quantum Field Theory: The Hopf route A. I. Solomon1 2, G. E. H. Duchamp3. Eliasza-Radzikowskiego 152, PL 31-342 Krak´ow, Poland E-mail: a.i.solomon@open.ac.uk, gduchamp2@free solvable model (at least in the free boson case). On the basis of a combinatorial methodology, we show

Paris-Sud XI, Université de

25

From Quantum Mechanics to Quantum Field Theory: The Hopf route  

E-Print Network [OSTI]

From Quantum Mechanics to Quantum Field Theory: The Hopf route A. I. Solomon 1 2 , G. E. H. Duchamp. Eliasza­Radzikowskiego 152, PL 31­342 Krakâ??ow, Poland E­mail: a.i.solomon@open.ac.uk, gduchamp2@free solvable model (at least in the free boson case). On the basis of a combinatorial methodology, we show

Recanati, Catherine

26

A Quantum Mechanical Travelling Salesman  

E-Print Network [OSTI]

A quantum simulation of a travelling salesman is described. A vector space for a graph is defined together with a sequence of operators which transform a special initial state into a superposition states representing Hamiltonian tours. The quantum amplitude for any tour is a function of the classical cost of travelling along the edges in that tour. Tours with the largest quantum amplitude may be different than those with the smallest classically-computed cost.

Ravindra N. Rao

2011-08-23T23:59:59.000Z

27

Quantum mechanical stabilization of Minkowski signature wormholes  

SciTech Connect (OSTI)

When one attempts to construct classical wormholes in Minkowski signature Lorentzian spacetimes violations of both the weak energy hypothesis and averaged weak energy hypothesis are encountered. Since the weak energy hypothesis is experimentally known to be violated quantum mechanically, this suggests that a quantum mechanical analysis of Minkowski signature wormholes is in order. In this note I perform a minisuperspace analysis of a simple class of Minkowski signature wormholes. By solving the Wheeler-de Witt equation for pure Einstein gravity on this minisuperspace the quantum mechanical wave function of the wormhole is obtained in closed form. The wormhole is shown to be quantum mechanically stabilized with an average radius of order the Planck length. 8 refs.

Visser, M.

1989-05-19T23:59:59.000Z

28

Testing foundations of quantum mechanics with photons  

E-Print Network [OSTI]

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.

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

2015-01-15T23:59:59.000Z

29

Multichannel framework for singular quantum mechanics  

SciTech Connect (OSTI)

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

Camblong, Horacio E., E-mail: camblong@usfca.edu [Department of Physics and Astronomy, University of San Francisco, San Francisco, CA 94117-1080 (United States); Epele, Luis N., E-mail: epele@fisica.unlp.edu.ar [Laboratorio de Física Teórica, Departamento de Física, IFLP, CONICET, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67–1900 La Plata (Argentina); Fanchiotti, Huner, E-mail: huner@fisica.unlp.edu.ar [Laboratorio de Física Teórica, Departamento de Física, IFLP, CONICET, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67–1900 La Plata (Argentina)] [Laboratorio de Física Teórica, Departamento de Física, IFLP, CONICET, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67–1900 La Plata (Argentina); García Canal, Carlos A., E-mail: garcia@fisica.unlp.edu.ar [Laboratorio de Física Teórica, Departamento de Física, IFLP, CONICET, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 67–1900 La Plata (Argentina); Ordóñez, Carlos R., E-mail: ordonez@uh.edu [Department of Physics, University of Houston, Houston, TX 77204-5506 (United States)

2014-01-15T23:59:59.000Z

30

Quantum mechanics and the time travel paradox  

E-Print Network [OSTI]

The closed causal chains arising from backward time travel do not lead to paradoxes if they are self consistent. This raises the question as to how physics ensures that only self-consistent loops are possible. We show that, for one particular case at least, the condition of self consistency is ensured by the interference of quantum mechanical amplitudes associated with the loop. If this can be applied to all loops then we have a mechanism by which inconsistent loops eliminate themselves.

David T. Pegg

2005-06-17T23:59:59.000Z

31

Quantum Mechanical Effects in Gravitational Collapse  

E-Print Network [OSTI]

In this thesis we investigate quantum mechanical effects to various aspects of gravitational collapse. These quantum mechanical effects are implemented in the context of the Functional Schr\\"odinger formalism. The Functional Schr\\"odinger formalism allows us to investigate the time-dependent evolutions of the quantum mechanical effects, which is beyond the scope of the usual methods used to investigate the quantum mechanical corrections of gravitational collapse. Utilizing the time-dependent nature of the Functional Schr\\"odinger formalism, we study the quantization of a spherically symmetric domain wall from the view point of an asymptotic and infalling observer, in the absence of radiation. To build a more realistic picture, we then study the time-dependent nature of the induced radiation during the collapse using a semi-classical approach. Using the domain wall and the induced radiation, we then study the time-dependent evolution of the entropy of the domain wall. Finally we make some remarks about the possible inclusion of backreaction into the system.

Eric Greenwood

2010-01-12T23:59:59.000Z

32

Deformation Quantization: From Quantum Mechanics to Quantum Field Theory  

E-Print Network [OSTI]

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.

P. Tillman

2006-10-31T23:59:59.000Z

33

A Signal Processing Model of Quantum Mechanics  

E-Print Network [OSTI]

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.

Chris Thron; Johnny Watts

2012-05-08T23:59:59.000Z

34

Quantum Mechanical Coherence, Resonance, and Mind  

E-Print Network [OSTI]

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.

Henry P. Stapp

1995-04-04T23:59:59.000Z

35

Quantum Entanglement and Decoherence: Beyond Particle Models. A Farewell to Quantum Mechanics's Weirdness  

E-Print Network [OSTI]

Combining abstract to laboratory projected quantum states a general analysis of headline quantum phenomena is presented. Standard representation mode is replaced; instead quantum states sustained by elementary material constituents occupy its place. Renouncing to assign leading roles to language originated in classical physics when describing genuine quantum processes, together with sustainment concept most, if not all weirdness associated to Quantum Mechanics vanishes.

O. Tapia

2014-04-02T23:59:59.000Z

36

Neutrino oscillations: Quantum mechanics vs. quantum field theory  

SciTech Connect (OSTI)

A consistent description of neutrino oscillations requires either the quantum-mechanical (QM) wave packet approach or a quantum field theoretic (QFT) treatment. We compare these two approaches to neutrino oscillations and discuss the correspondence between them. In particular, we derive expressions for the QM neutrino wave packets from QFT and relate the free parameters of the QM framework, in particular the effective momentum uncertainty of the neutrino state, to the more fundamental parameters of the QFT approach. We include in our discussion the possibilities that some of the neutrino's interaction partners are not detected, that the neutrino is produced in the decay of an unstable parent particle, and that the overlap of the wave packets of the particles involved in the neutrino production (or detection) process is not maximal. Finally, we demonstrate how the properly normalized oscillation probabilities can be obtained in the QFT framework without an ad hoc normalization procedure employed in the QM approach.

Akhmedov, Evgeny Kh.; Kopp, Joachim; ,

2010-01-01T23:59:59.000Z

37

Quantum Mechanics of a Rotating Billiard  

E-Print Network [OSTI]

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.

Nandan Jha; Sudhir R. Jain

2014-06-12T23:59:59.000Z

38

A Global Optimization Approach to Quantum Mechanics  

E-Print Network [OSTI]

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.

Xiaofei Huang

2006-05-25T23:59:59.000Z

39

Quantum Mechanics associated with a Finite Group  

E-Print Network [OSTI]

I describe, in the simplified context of finite groups and their representations, a mathematical model for a physical system that contains both its quantum and classical aspects. The physically observable system is associated with the space containing elements fxf for f an element in the regular representation of a given finite group G. The Hermitian portion of fxf is the Wigner distribution of f whose convolution with a test function leads to a mathematical description of the quantum measurement process. Starting with the Jacobi group that is formed from the semidirect product of the Heisenberg group with its automorphism group SL(2,F{N}) for N an odd prime number I show that the classical phase space is the first order term in a series of subspaces of the Hermitian portion of fxf that are stable under SL(2,F{N}). I define a derivative that is analogous to a pseudodifferential operator to enable a treatment that parallels the continuum case. I give a new derivation of the Schrodinger-Weil representation of the Jacobi group. Keywords: quantum mechanics, finite group, metaplectic. PACS: 03.65.Fd; 02.10.De; 03.65.Ta.

Robert W. Johnson

2006-04-20T23:59:59.000Z

40

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

E-Print Network [OSTI]

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

Larkin, Teresa L.

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


41

A Foundation Theory of Quantum Mechanics  

E-Print Network [OSTI]

The nRules are empirical regularities that were discovered in macroscopic situations where the outcome is known. When they are projected theoretically into the microscopic domain they predict a novel ontology including the frequent collapse of an atomic wave function, thereby defining an nRule based foundation theory. Future experiments can potentially discriminate between this and other foundation theories of (non-relativistic) quantum mechanics. Important features of the nRules are: (1) they introduce probability through probability current rather than the Born rule, (2) they are valid independent of size (micro or macroscopic), (3) they apply to individual trials, not just to ensembles of trials. (4) they allow all observers to be continuously included in the system without ambiguity, (5) they account for the collapse of the wave function without introducing new or using old physical constants, and (6) in dense environments they provide a high frequency of stochastic localizations of quantum mechanical objects. Key words: measurement, stochastic choice, state reduction.

Richard A Mould

2006-07-10T23:59:59.000Z

42

Fundamental phenomena of quantum mechanics explored with neutron interferometers  

E-Print Network [OSTI]

Ongoing fascination with quantum mechanics keeps driving the development of the wide field of quantum-optics, including its neutron-optics branch. Application of neutron-optical methods and, especially, neutron interferometry and polarimetry has a long-standing tradition for experimental investigations of fundamental quantum phenomena. We give an overview of related experimental efforts made in recent years.

J. Klepp; S. Sponar; Y. Hasegawa

2014-07-09T23:59:59.000Z

43

Quantum mechanics and the direction of time  

SciTech Connect (OSTI)

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.

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

44

Tampering detection system using quantum-mechanical systems  

DOE Patents [OSTI]

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.

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

2011-12-13T23:59:59.000Z

45

A Causal Net Approach to Relativistic Quantum Mechanics  

E-Print Network [OSTI]

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.

R. D. Bateson

2012-05-13T23:59:59.000Z

46

Green's Functions and Their Applications to Quantum Mechanics  

E-Print Network [OSTI]

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

Morrow, James A.

47

Quantum Mechanics Summary/Review Spring 2009 Compton Lecture Series  

E-Print Network [OSTI]

Quantum Mechanics Summary/Review Spring 2009 Compton Lecture Series: From Quantum Mechanics is a constant of nature known as "Planck's constant." ­ The larger is, the more like a wave the object behaves a magnetic field around the particle and interacts with external magnetic fields. (This is the cause

48

Environment-Induced Decoherence in Noncommutative Quantum Mechanics  

E-Print Network [OSTI]

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.

Joao Nuno Prata; Nuno Costa Dias

2006-12-02T23:59:59.000Z

49

Evolution of Schrodinger Uncertainty Relation in Quantum Mechanics  

E-Print Network [OSTI]

In the present article, we discuss one of the basic relations of Quantum Mechanics - the Uncertainty Relation (UR). In 1930, few years after Heisenberg, Erwin Schrodinger generalized the famous Uncertainty Relation in Quantum Mechanics, making it more precise than the original. The present study discusses recent generalizations of Schrodinger's work and explains why his paper remains almost forgotten in the last century.

A Angelow

2008-06-07T23:59:59.000Z

50

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

E-Print Network [OSTI]

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.

Giuseppe Castagnoli

2014-12-11T23:59:59.000Z

51

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

E-Print Network [OSTI]

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.

Igor G. Vladimirov

2014-09-15T23:59:59.000Z

52

Potentiality and Contradiction in Quantum Mechanics  

E-Print Network [OSTI]

Following J.-Y.B\\'eziau in his pioneer work on non-standard interpretations of the traditional square of opposition, we have applied the abstract structure of the square to study the relation of opposition between states in superposition in orthodox quantum mechanics in \\cite{are14}. Our conclusion was that such states are \\ita{contraries} (\\ita{i.e.} both can be false, but both cannot be true), contradicting previous analyzes that have led to different results, such as those claiming that those states represent \\ita{contradictory} properties (\\ita{i. e.} they must have opposite truth values). In this chapter we bring the issue once again into the center of the stage, but now discussing the metaphysical presuppositions which underlie each kind of analysis and which lead to each kind of result, discussing in particular the idea that superpositions represent potential contradictions. We shall argue that the analysis according to which states in superposition are contrary rather than contradictory is still more plausible.

Jonas R. B. Arenhart; Décio Krause

2014-06-07T23:59:59.000Z

53

A Process Algebra Approach to Quantum Mechanics  

E-Print Network [OSTI]

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.

William H. Sulis

2014-09-07T23:59:59.000Z

54

E-Print Network 3.0 - activity quantum mechanical Sample Search...  

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

quantum mechanical Search Powered by Explorit Topic List Advanced Search Sample search results for: activity quantum mechanical Page: << < 1 2 3 4 5 > >> 1 Department of...

55

A Novel Radiation to Test Foundations of Quantum Mechanics  

E-Print Network [OSTI]

We point out that a new mechanism for radiation should exist if the Bohm theory of quantum mechanics is taken seriously. By traversing a quantum potential, an electron will necessarily be accelerated and radiate. For an illustration, we show that in the double-slit experiment this radiation yields a characteristic spectrum and a distinct pattern on the screen that is complementary to the pattern of the electrons. Experimentally, either the existence or the nonexistence of such a radiation would have important implications for the foundations of quantum mechanics.

Pisin Chen

2014-03-05T23:59:59.000Z

56

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

E-Print Network [OSTI]

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

Goddard III, William A.

57

EPR, Bell, GHZ, and Hardy theorems, and quantum mechanics  

E-Print Network [OSTI]

We review the theorems of Einstein-Podolsky-Rosen (EPR), Bell, Greenberger-Horne-Zeilinger (GHZ), and Hardy, and present arguments supporting the idea that quantum mechanics is a complete, causal, non local, and non separable theory.

Miguel Socolovsky

2005-08-09T23:59:59.000Z

58

Nonlinear Phenomenology from Quantum Mechanics: Soliton in a Lattice  

E-Print Network [OSTI]

We study a soliton in an optical lattice holding bosonic atoms quantum mechanically using both an exact numerical solution and quantum Monte Carlo simulations. The computation of the state is combined with an explicit account of the measurements of the numbers of the atoms at the lattice sites. In particular, importance sampling in the quantum Monte Carlo method arguably produces faithful simulations of individual experiments. Even though the quantum state is invariant under lattice translations, an experiment may show a noisy version of the localized classical soliton.

Juha Javanainen; Uttam Shrestha

2009-03-29T23:59:59.000Z

59

Nonlinear coupling of nano mechanical resonators to Josephson quantum circuits  

E-Print Network [OSTI]

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.

Xingxiang Zhou; Ari Mizel

2006-05-01T23:59:59.000Z

60

Sensible Quantum Mechanics: Are Probabilities only in the Mind?  

E-Print Network [OSTI]

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}.

Don N. Page

1995-07-11T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


61

Quantum network of superconducting qubits through opto-mechanical interface  

E-Print Network [OSTI]

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.

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

2015-01-08T23:59:59.000Z

62

Conservation of information and the foundations of quantum mechanics  

E-Print Network [OSTI]

We review a recent approach to the foundations of quantum mechanics inspired by quantum information theory. The approach is based on a general framework, which allows one to address a large class of physical theories which share basic information-theoretic features. We first illustrate two very primitive features, expressed by the axioms of causality and purity-preservation, which are satisfied by both classical and quantum theory. We then discuss the axiom of purification, which expresses a strong version of the Conservation of Information and captures the core of a vast number of protocols in quantum information. Purification is a highly non-classical feature and leads directly to the emergence of entanglement at the purely conceptual level, without any reference to the superposition principle. Supplemented by a few additional requirements, satisfied by classical and quantum theory, it provides a complete axiomatic characterization of quantum theory for finite dimensional systems.

G. Chiribella; C. M. Scandolo

2014-11-11T23:59:59.000Z

63

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

SciTech Connect (OSTI)

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.

Lee, Sang-Bong

1993-09-01T23:59:59.000Z

64

Quantum mechanical Hamiltonian models of the computation process  

SciTech Connect (OSTI)

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.

Benioff, P.

1983-01-01T23:59:59.000Z

65

Electron exchange-correlation in quantum mechanics  

SciTech Connect (OSTI)

It is shown that Fermi-Dirac statistics is guaranteed by the Dirac current, from which spin-dependent quantum velocity fields and spin-dependent quantum trajectories can be inferred. Pauli's exclusion principle is demonstrated using the spin-dependent quantum trajectories. The Dirac current, unlike the Schroedinger current, is nonzero for stationary bound states due to the permanent magnetic moment of the electron. It is of order c{sup 0} in agreement with observation that Fermi-Dirac statistics is independent of electronic velocity. In summary the physical basis for exchange-correlation is found in Dirac's equation, although Schroedinger's equation may be used to evaluate the Dirac current in the nonrelativistic regime of electronic velocity.

Ritchie, B

2009-01-30T23:59:59.000Z

66

Density Functional Theory (DFT) Rob Parrish  

E-Print Network [OSTI]

Density Functional Theory (DFT) Rob Parrish robparrish@gmail.com 1 #12;Agenda · The mechanism Easy to do this Why? Because of Hermitian Operators: Kinetic Energy Density: #12;Density Functional The density completely defines the observable state of the system: The way in which it does so (the functional

Sherrill, David

67

Aspects of the Decoherent Histories Approach to Quantum Mechanics  

E-Print Network [OSTI]

I give an informal overview of the decoherent histories approach to quantum mechanics, due to Griffiths, to Omn\\`es, and to Gell-Mann and Hartle is given. Results on the connections between decoherence, records, correlation and entropy are described. The emphasis of the presentation is on understanding the broader meaning of the conditions of consistency and decoherence, and in particular, the extent to which they permit one to assign definite properties to the system. The quantum Brownian motion model is briefly discussed. (To appear in proceedings of the workshop, "Stochastic Evolution of Quantum States in Open Systems and Measurement Processes", Budapest, March, 1993, edited by L.Diosi).

J. J. Halliwell

1993-08-06T23:59:59.000Z

68

Comment on 'Nonlocality, Counterfactuals and Quantum Mechanics'  

SciTech Connect (OSTI)

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.

Stapp, H.P.

1999-04-14T23:59:59.000Z

69

Transition From Quantum To Classical Mechanics As Information Localization  

E-Print Network [OSTI]

Quantum parallelism implies a spread of information over the space in contradistinction to the classical mechanical situation where the information is "centered" on a fixed trajectory of a classical particle. This means that a quantum state becomes specified by more indefinite data. The above spread resembles, without being an exact analogy, a transfer of energy to smaller and smaller scales observed in the hydrodynamical turbulence. There, in spite of the presence of dissipation (in a form of kinematic viscosity), energy is still conserved. The analogy with the information spread in classical to quantum transition means that in this process the information is also conserved. To illustrate that, we show (using as an example a specific case of a coherent quantum oscillator) how the Shannon information density continuously changes in the above transition . In a more general scheme of things, such an analogy allows us to introduce a "dissipative" term (connected with the information spread) in the Hamilton-Jacobi equation and arrive in an elementary fashion at the equations of classical quantum mechanics (ranging from the Schr\\"{o}dinger to Klein-Gordon equations). We also show that the principle of least action in quantum mechanics is actually the requirement for the energy to be bounded from below.

A. Granik

2005-03-18T23:59:59.000Z

70

Mind-Body Interpretation of Quantum Mechanics  

E-Print Network [OSTI]

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.

Raoul Nakhmanson

2001-11-13T23:59:59.000Z

71

Quantum-mechanical description of in-medium fragmentation  

E-Print Network [OSTI]

We present a quantum-mechanical description of quark-hadron fragmentation in a nuclear environment. It employs the path-integral formulation of quantum mechanics, which takes care of all phases and interferences, and which contains all relevant time scales, like production, coherence, formation, etc. The cross section includes the probability of pre-hadron (colorless dipole) production both inside and outside the medium. Moreover, it also includes inside-outside production, which is a typical quantum-mechanical interference effect (like twin-slit electron propagation). We observe a substantial suppression caused by the medium, even if the pre-hadron is produced outside the medium and no energy loss is involved. This important source of suppression is missed in the usual energy-loss scenario interpreting the effect of jet quenching observed in heavy ion collisions. This may be one of the reasons of a too large gluon density, reported by such analyzes.

B. Z. Kopeliovich; H. -J. Pirner; I. K. Potashnikova; Ivan Schmidt; A. V. Tarasov; O. O. Voskresenskaya

2008-09-27T23:59:59.000Z

72

The quantum mechanics of perfect fluids  

E-Print Network [OSTI]

We consider the canonical quantization of an ordinary fluid. The resulting long-distance effective field theory is derivatively coupled, and therefore strongly coupled in the UV. The system however exhibits a number of peculiarities, associated with the vortex degrees of freedom. On the one hand, these have formally a vanishing strong-coupling energy scale, thus suggesting that the effective theory's regime of validity is vanishingly narrow. On the other hand, we prove an analog of Coleman's theorem, whereby the semiclassical vacuum has no quantum counterpart, thus suggesting that the vortex premature strong-coupling phenomenon stems from a bad identification of the ground state and of the perturbative degrees of freedom. Finally, vortices break the usual connection between short distances and high energies, thus potentially impairing the unitarity of the effective theory.

Solomon Endlich; Alberto Nicolis; Riccardo Rattazzi; Junpu Wang

2010-11-29T23:59:59.000Z

73

Quantum Mechanics and Discrete Time from "Timeless" Classical Dynamics  

E-Print Network [OSTI]

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.

H. -T. Elze

2003-07-03T23:59:59.000Z

74

Lagrangian Approaches of Dirac and Feynman to Quantum Mechanics  

E-Print Network [OSTI]

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.

Y. G. Yi

2006-03-23T23:59:59.000Z

75

Harmonic Superfields in N=4 Supersymmetric Quantum Mechanics  

E-Print Network [OSTI]

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.

Evgeny A. Ivanov

2011-02-11T23:59:59.000Z

76

Graphene and Quantum Mechanics University of California, Berkeley  

E-Print Network [OSTI]

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

Zworski, Maciej

77

Statistical mechanics of confined quantum particles  

E-Print Network [OSTI]

We develop statistical mechanics and thermodynamics of Bose and Fermi systems in relativistic harmonic oscillator (RHO) confining potential, which may be applicable in quark gluon plasma (QGP), astrophysics, Bose-Einstein condensation (BEC), condensed matter physics etc. Detailed study of QGP system is carried out and compared with lattice results. Further, as an application, our equation of state (EoS) of QGP is used to study compact stars like quark star.

Vishnu M. Bannur; K. M. Udayanandan

2006-02-02T23:59:59.000Z

78

E-Print Network 3.0 - accurate quantum mechanical Sample Search...  

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

quantum mechanical Search Powered by Explorit Topic List Advanced Search Sample search results for: accurate quantum mechanical Page: << < 1 2 3 4 5 > >> 1 Special Session 3B New...

79

The Free-Will Postulate in Quantum Mechanics  

E-Print Network [OSTI]

The so-called "free will axiom" is an essential ingredient in many discussions concerning hidden variables in quantum mechanics. In this paper we argue that "free will" can be defined in different ways. The definition usually employed is clearly invalid in strictly deterministic theories. A different, more precise formulation is proposed here, defining a condition that may well be a more suitable one to impose on theoretical constructions and models. Our axiom, to be referred to as the `unconstrained initial state' condition, has consequences similar to "free will", but does not clash with determinism, and appears to lead to different conclusions concerning causality and locality in quantum mechanics. Models proposed earlier by this author fall in this category. Imposing our `unconstrained initial state' condition on a deterministic theory underlying Quantum Mechanics, appears to lead to a restricted free-will condition in the quantum system: an observer has the free will to modify the setting of a measuring device, but has no control over the phase of its wave function. The dismissal of the usual "free will" concept does not have any consequences for our views and interpretations of human activities in daily life, and the way our minds function, but it requires a more careful discussion on what, in practice, free will actually amounts to.

Gerard 't Hooft

2007-01-15T23:59:59.000Z

80

On a Model of Quantum Mechanics and the Mind  

E-Print Network [OSTI]

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.

J. Acacio de Barros

2014-04-16T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


81

Developing the Deutsch-Hayden approach to quantum mechanics  

E-Print Network [OSTI]

The formalism of Deutsch and Hayden is a useful tool for describing quantum mechanics explicitly as local and unitary, and therefore quantum information theory as concerning a "flow" of information between systems. In this paper we show that these physical descriptions of flow are unique, and develop the approach further to include the measurement interaction and mixed states. We then give an analysis of entanglement swapping in this approach, showing that it does not in fact contain non-local effects or some form of superluminal signalling.

Clare Hewitt-Horsman; Vlatko Vedral

2006-09-12T23:59:59.000Z

82

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr May JunDatastreamsmmcrcalgovInstrumentsrucLas Conchas recovery challenge fundProject8 -3EutecticMinding the GapTheA SearchMiniDFT

83

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

E-Print Network [OSTI]

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...

Zukowski, Marek

2015-01-01T23:59:59.000Z

84

Density Functional Theory (DFT) Simulated Annealing (SA)  

E-Print Network [OSTI]

. . . . . . . . 9 2009 #12;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory) % Lattice-Boltzmann (LBM) #12;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory (DFT;! " # $ % & - " # $ %' ! " # # $ % & # ( # " ) Density Functional Theory (DFT) Simulated Annealing (SA) Monte Carlo &$ ' ' (GCMC

85

Dark current mechanism of terahertz quantum-well photodetectors  

SciTech Connect (OSTI)

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.

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

86

A classical, elementary approach to the foundations of Quantum Mechanics  

E-Print Network [OSTI]

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...

Rodriguez, David

2011-01-01T23:59:59.000Z

87

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

E-Print Network [OSTI]

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...

Plotnitsky, Arkady

2015-01-01T23:59:59.000Z

88

Quantum Chemical Simulations Reveal Acetylene-Based Growth Mechanisms in the Chemical Vapor Deposition Synthesis of Carbon Nanotubes  

SciTech Connect (OSTI)

Nonequilibrium quantum chemical molecular dynamics (QM/MD) simulation of early stages in the nucleation process of carbon nanotubes from acetylene feedstock on an Fe38 cluster was performed based on the density-functional tight-binding (DFTB) potential. Representative chemical reactions were studied by complimentary static DFTB and density functional theory (DFT) calculations. Oligomerization and cross-linking reactions between carbon chains were found as the main reaction pathways similar to that suggested in previous experimental work. The calculations highlight the inhibiting effect of hydrogen for the condensation of carbon ring networks, and a propensity for hydrogen disproportionation, thus enriching the hydrogen content in already hydrogen-rich species and abstracting hydrogen content in already hydrogen-deficient clusters. The ethynyl radical C2H was found as a reactive, yet continually regenerated species, facilitating hydrogen transfer reactions across the hydrocarbon clusters. The nonequilibrium QM/MD simulations show the prevalence of a pentagon-first nucleation mechanism where hydrogen may take the role of one arm of an sp2 carbon Y-junction. The results challenge the importance of the metal carbide formation for SWCNT cap nucleation in the VLS model and suggest possible alternative routes following hydrogen-abstraction acetylene addition (HACA)-like mechanisms commonly discussed in combustion synthesis.

Eres, Gyula [ORNL] [ORNL; Wang, Ying [Nagoya University, Japan] [Nagoya University, Japan; Gao, Xingfa [Institute of High Energy Physics, Chinese Academy of Sciences, China] [Institute of High Energy Physics, Chinese Academy of Sciences, China; Qian, Hu-Jun [Jilin University, Changchun] [Jilin University, Changchun; Ohta, Yasuhito [Fukui Institute of Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan] [Fukui Institute of Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan; Wu, Xiaona [Nagoya University, Japan] [Nagoya University, Japan; Morokuma, Keiji [Fukui Institute of Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan] [Fukui Institute of Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan; Irle, Stephan [WPI-Institute of Transformative Bio-Molecules and Department of Chemistry, Nagoya University, Japan] [WPI-Institute of Transformative Bio-Molecules and Department of Chemistry, Nagoya University, Japan

2014-01-01T23:59:59.000Z

89

Toward quantum opto-mechanics in a gram-scale suspended mirror interferometer  

E-Print Network [OSTI]

A new generation of interferometric gravitational wave detectors, currently under construction, will closely approach the fundamental quantum limits of measurement, serving as a prominent example of quantum mechanics at ...

Wipf, Christopher (Christopher Conrad)

2013-01-01T23:59:59.000Z

90

Metric space formulation of quantum mechanical conservation laws  

E-Print Network [OSTI]

We show that conservation laws in quantum mechanics naturally lead to metric spaces for the set of related physical quantities. All such metric spaces have an "onion-shell" geometry. We demonstrate the power of this approach by considering many-body systems immersed in a magnetic field, with a finite ground state current. In the associated metric spaces we find regions of allowed and forbidden distances, a "band structure" in metric space directly arising from the conservation of the $z$ component of the angular momentum.

P. M. Sharp; I. D'Amico

2014-03-26T23:59:59.000Z

91

The Hamilton-Jacobi Theory, Quantum Mechanics and General Relativity  

E-Print Network [OSTI]

The Hamilton-Jacobi theory of Classical Mechanics can be extended in a novel manner to systems which are fuzzy in the sense that they can be represented by wave functions. A constructive interference of the phases of the wave functions then gives us back Classical systems. In a suitable description this includes both Quantum Theory and General Relativity in the well known superspace formulation. However, there are several nuances which provide insight into these latter systems. All this is considered in this paper together with suitable generalization, to cascades of super universes.

B. G. Sidharth

2005-10-12T23:59:59.000Z

92

Considering relativistic symmetry as the first principle of quantum mechanics  

E-Print Network [OSTI]

On the basis of the relativistic symmetry of Minkowski space, we derive a Lorentz invariant equation for a spread electron. This equation slightly differs from the Dirac equation and includes additional terms originating from the spread of an electron. Further, we calculate the anomalous magnetic moment based on these terms. These calculations do not include any divergence; therefore, renormalization procedures are unnecessary. In addition, the relativistic symmetry existing among coordinate systems will provide a new prospect for the foundations of quantum mechanics like the measurement process.

T. Kawahara

2007-04-20T23:59:59.000Z

93

N + 1 dimensional quantum mechanical model for a closed universe  

E-Print Network [OSTI]

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.

T. R. Mongan

1999-02-10T23:59:59.000Z

94

Hamilton relativity group for noninertial states in quantum mechanics  

E-Print Network [OSTI]

Physical states in quantum mechanics are rays in a Hilbert space. Projective representations of a relativity group transform between the quantum physical states that are in the admissible class. The physical observables of position, time, energy and momentum are the Hermitian representation of the Weyl-Heisenberg algebra. We show that there is a consistency condition that requires the relativity group to be a subgroup of the group of automorphisms of the Weyl-Heisenberg algebra. This, together with the requirement of the invariance of classical time, results in the inhomogeneous Hamilton group that is the relativity group for noninertial frames in classical Hamilton's mechanics. The projective representation of a group is equivalent to unitary representations of its central extension. The central extension of the inhomogeneous Hamilton group and its corresponding Casimir invariants are computed. One of the Casimir invariants is a generalized spin that is invariant for noninertial states. It is the familiar inertial Galilean spin with additional terms that may be compared to noninertial experimental results.

Stephen G. Low

2007-10-18T23:59:59.000Z

95

Mini-Proceedings ECT*: Speakable in quantum mechanics: atomic, nuclear and subnuclear physics tests  

E-Print Network [OSTI]

Mini-Proceedings ECT*: Speakable in quantum mechanics: atomic, nuclear and subnuclear physics tests, ECT*-Trento, 29 August - 2 September, 2011

C. Curceanu; J. Marton; E. Milotti

2011-12-06T23:59:59.000Z

96

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

E-Print Network [OSTI]

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

Gilchrist, James F.

97

The modern tools of quantum mechanics (A tutorial on quantum states, measurements, and operations)  

E-Print Network [OSTI]

This tutorial is devoted to review the modern tools of quantum mechanics, which are suitable to describe states, measurements, and operations of realistic, not isolated, systems in interaction with their environment, and with any kind of measuring and processing devices. We underline the central role of the Born rule and and illustrate how the notion of density operator naturally emerges, together the concept of purification of a mixed state. In reexamining the postulates of standard quantum measurement theory, we investigate how they may formally generalized, going beyond the description in terms of selfadjoint operators and projective measurements, and how this leads to the introduction of generalized measurements, probability operator-valued measures (POVM) and detection operators. We then state and prove the Naimark theorem, which elucidates the connections between generalized and standard measurements and illustrates how a generalized measurement may be physically implemented. The "impossibility" of a jo...

Paris, Matteo G A

2011-01-01T23:59:59.000Z

98

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

SciTech Connect (OSTI)

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.

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

2013-02-20T23:59:59.000Z

99

A Review of Student Difficulties in Upper-Level Quantum Mechanics  

E-Print Network [OSTI]

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...

Singh, Chandralekha

2015-01-01T23:59:59.000Z

100

Quantum Mechanics and the Principle of Least Radix Economy  

E-Print Network [OSTI]

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.

Vladimir Garcia-Morales

2015-01-08T23:59:59.000Z

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101

Ad hoc physical Hilbert spaces in Quantum Mechanics  

E-Print Network [OSTI]

The overall principles of what is now widely known as PT-symmetric quantum mechanics are listed, explained and illustrated via a few examples. In particular, models based on an elementary local interaction V(x) are discussed as motivated by the naturally emergent possibility of an efficient regularization of an otherwise unacceptable presence of a strongly singular repulsive core in the origin. The emphasis is put on the constructive aspects of the models. Besides the overall outline of the formalism we show how the low-lying energies of bound states may be found in closed form in certain dynamical regimes. Finally, once these energies are found real we explain that in spite of a manifest non-Hermiticity of the Hamiltonian the time-evolution of the system becomes unitary in a properly amended physical Hilbert space.

Francisco M. Fernández; Javier Garcia; Iveta Semorádová; Miloslav Znojil

2014-05-28T23:59:59.000Z

102

Formal similarity between mathematical structures of electrodynamics and quantum mechanics  

E-Print Network [OSTI]

Electromagnetic phenomena can be described by Maxwell equations written for the vectors of electric and magnetic field. Equivalently, electrodynamics can be reformulated in terms of an electromagnetic vector potential. We demonstrate that the Schr\\"odinger equation admits an analogous treatment. We present a Lagrangian theory of a real scalar field $\\phi$ whose equation of motion turns out to be equivalent to the Schr\\"odinger equation with time independent potential. After introduction the field into the formalism, its mathematical structure becomes analogous to those of electrodynamics. The field $\\phi$ is in the same relation to the real and imaginary part of a wave function as the vector potential is in respect to electric and magnetic fields. Preservation of quantum-mechanics probability is just an energy conservation law of the field $\\phi$.

A. A. Deriglazov

2011-05-07T23:59:59.000Z

103

A fully 3D atomistic quantum mechanical study on random dopant induced effects in 25nm MOSFETs  

E-Print Network [OSTI]

A Fully 3D Atomistic Quantum Mechanical Study on RandomWang* Abstract— We present a fully 3D atomistic quantum me-Dopant ?uctuation, MOSFETs, 3D, threshold, LCBB, quantum

Jiang, Xiang-Wei

2008-01-01T23:59:59.000Z

104

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

E-Print Network [OSTI]

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.

Elio Conte

2011-06-14T23:59:59.000Z

105

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

E-Print Network [OSTI]

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

Clerk, Aashish

106

Renninger's Thought Experiment: Implications for Quantum Ontology and for Quantum Mechanic's Interpretation  

E-Print Network [OSTI]

It is argued that the conclusions obtained by Renninger (Zeitschrift fur Physik 136, 251 (1953)), by means of an interferometer thought experiment, have important implications for a number of still ongoing discussions about quantum mechanics (QM). To these belong the ontology underlying QM, Bohr's complementarity principle, the significance of QM's wave function, the "elements of reality" introduced by Einstein, Podolsky and Rosen (EPR), and Bohm's version of QM (BQM). A slightly extended setup is used to make a physical prediction at variance with the mathematical prediction of QM. An english translation of Renninger's paper, which was originally published in german language, follows the present paper. This should facilitate access to that remarkable, apparently overlooked and forgotten, paper.

De Baere, W

2005-01-01T23:59:59.000Z

107

Supersymmetric descendants of self-adjointly extended quantum mechanical Hamiltonians  

SciTech Connect (OSTI)

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.

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

108

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

E-Print Network [OSTI]

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.

L. P. Grishchuk

1993-10-06T23:59:59.000Z

109

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

E-Print Network [OSTI]

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.

Reginald B. Little

2014-03-27T23:59:59.000Z

110

Unitary dilation models of Turing machines in quantum mechanics  

SciTech Connect (OSTI)

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.

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

111

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

E-Print Network [OSTI]

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

Liao, Rongzhen

112

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

E-Print Network [OSTI]

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.

Alexander J. Silenko

2014-08-10T23:59:59.000Z

113

http://chem.ps.uci.edu/~kieron/dft/book/ The ABC of DFT  

E-Print Network [OSTI]

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 53 II Basics 55 6 Density functional theory 57 6.1 One electron1 http://chem.ps.uci.edu/~kieron/dft/book/ The ABC of DFT Kieron Burke and friends Department.6 Questions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 2 Functionals 27 2

Burke, Kieron

114

The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics/Molecular Mechanics Simulations  

E-Print Network [OSTI]

The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics, People's Republic of China ABSTRACT The coordination of the magnesium ion in proteins by triphosphates conversion. For example, in Ras the magnesium ion contributes to the catalysis of GTP hydrolysis

Gerwert, Klaus

115

A note on the Landauer principle in quantum statistical mechanics  

E-Print Network [OSTI]

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.

Vojkan Jaksic; Claude-Alain Pillet

2014-05-30T23:59:59.000Z

116

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

E-Print Network [OSTI]

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.

Ulmer, W

2015-01-01T23:59:59.000Z

117

Self-field and magnetic-flux quantum mechanics  

E-Print Network [OSTI]

Self-field and quantized magnetic-flux are employed to generate the quantum numbers n, m, and l of atomic physics. Wave-particle duality is shown to be a natural outcome of having a particle and its self-field.

Paul Harris

2005-04-06T23:59:59.000Z

118

n the microcosmos of quantum mechanics, phenomena abound that  

E-Print Network [OSTI]

, 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

Nielsen, Steven O.

119

Near quantitative agreement of model free DFT- MD predictions...  

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

Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly Near quantitative agreement of model free DFT- MD...

120

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

SciTech Connect (OSTI)

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.

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

2013-05-15T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


121

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

E-Print Network [OSTI]

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.

L. P. Grishchuk

1993-04-01T23:59:59.000Z

122

The Hydrogen Atom: a Review on the Birth of Modern Quantum Mechanics  

E-Print Network [OSTI]

The purpose of this work is to retrace the steps that were made by scientists of XIX century, like Bohr, Schrodinger, Heisenberg, Pauli, Dirac, for the formulation of what today represents the modern quantum mechanics and that, within two decades, put in question the classical physics. In this context, the study of the electronic structure of hydrogen atom has been the main starting point for the formulation of the theory and, till now, remains the only real case for which the quantum equation of motion can be solved exactly. The results obtained by each theory will be discussed critically, highlighting limits and potentials that allowed the further development of the quantum theory.

Nanni, Luca

2015-01-01T23:59:59.000Z

123

Quantum Mechanical Corrections to Simulated Shock Hugoniot Temperatures  

SciTech Connect (OSTI)

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.

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

2009-07-17T23:59:59.000Z

124

Generalized contexts and consistent histories in quantum mechanics  

SciTech Connect (OSTI)

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.

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

125

Fractal energy carpets in non-Hermitian Hofstadter quantum mechanics  

E-Print Network [OSTI]

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.

Chernodub, M N

2015-01-01T23:59:59.000Z

126

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

E-Print Network [OSTI]

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...

Das, Anadijiban

2015-01-01T23:59:59.000Z

127

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

E-Print Network [OSTI]

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.

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

2008-11-13T23:59:59.000Z

128

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

E-Print Network [OSTI]

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.

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

2002-07-30T23:59:59.000Z

129

Quantum Mechanics with a Momentum-Space Artificial Magnetic Field  

E-Print Network [OSTI]

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.

Hannah M. Price; Tomoki Ozawa; Iacopo Carusotto

2014-11-19T23:59:59.000Z

130

Parametric self pulsing in a quantum opto-mechanical system  

E-Print Network [OSTI]

We describe an opto-mechanical system in which the coupling between optical and mechanical degrees of freedom takes the form of a fully quantised third-order parametric interaction. Two physical realisations are proposed: a harmonically trapped atom in a standing wave and the `membrane in the middle' model. The dominant resonant interaction corresponds to a stimulated Raman process in which two phonons are converted into a single cavity photon. We show that this system can exhibit a stable limit cycle in which energy is periodically exchanged between optical and mechanical degrees of freedom. This is equivalently described as a parametric self-pulsing.

Holmes, C A

2009-01-01T23:59:59.000Z

131

Prog. Theor. Phys. Suppl. 138, 489 -494 (2000) Quantum Statistical Mechanics on a Quantum Computer  

E-Print Network [OSTI]

the eigenvalues of the model Hamiltonian may be determined. We test our QA on a software implemention of a 21 by running this algorithm on a software implementation of a 21-qubit quantum computer for the case phenomena.11) For future applications it is clearly of interest to address the question how to program a QC

132

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

SciTech Connect (OSTI)

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.

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

1993-12-01T23:59:59.000Z

133

Energy Down Conversion between Classical Electromagnetic Fields via a Quantum Mechanical SQUID Ring  

E-Print Network [OSTI]

We consider the interaction of a quantum mechanical SQUID ring with a classical resonator (a parallel $LC$ tank circuit). In our model we assume that the evolution of the ring maintains its quantum mechanical nature, even though the circuit to which it is coupled is treated classically. We show that when the SQUID ring is driven by a classical monochromatic microwave source, energy can be transferred between this input and the tank circuit, even when the frequency ratio between them is very large. Essentially, these calculations deal with the coupling between a single macroscopic quantum object (the SQUID ring) and a classical circuit measurement device where due account is taken of the non-perturbative behaviour of the ring and the concomitant non-linear interaction of the ring with this device.

M. J. Everitt; T. D. Clark; P. B. Stiffell; C. J. Harland; J. F. Ralph

2005-05-16T23:59:59.000Z

134

Is Bell's theorem relevant to quantum mechanics? On locality and non-commuting observables  

E-Print Network [OSTI]

Bell's theorem is a statement by which averages obtained from specific types of statistical distributions must conform to a family of inequalities. These models, in accordance with the EPR argument, provide for the simultaneous existence of quantum mechanically incompatible quantities. We first recall several contradictions arising between the assumption of a joint distribution for incompatible observables and the probability structure of quantum-mechanics, and conclude that Bell's theorem is not expected to be relevant to quantum phenomena described by non-commuting observables, irrespective of the issue of locality. Then, we try to disentangle the locality issue from the existence of joint distributions by introducing two models accounting for the EPR correlations but denying the existence of joint distributions. We will see that these models do not need to resort explicitly to non-locality: the first model relies on conservation laws for ensembles, and the second model on an equivalence class by which different configurations lead to the same physical predictions.

A. Matzkin

2009-01-12T23:59:59.000Z

135

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

E-Print Network [OSTI]

(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

Colorado at Boulder, University of

136

Quantum mechanics of the free Dirac electrons and Einstein photons, and the Cauchy process  

E-Print Network [OSTI]

Fundamental solutions for the free Dirac electron and Einstein photon equations in position coordinates are constructed as matrix valued functionals on the space of bump functions. It is shown that these fundamental solutions are related by a unitary transform via the Cauchy distribution in imaginary time. We study the way the classical relativistic mechanics of the free particle comes from the quantum mechanics of the free Dirac electron.

A. A. Beilinson

2014-12-03T23:59:59.000Z

137

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

SciTech Connect (OSTI)

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.

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

138

Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations  

E-Print Network [OSTI]

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

Liao, Rongzhen

139

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

SciTech Connect (OSTI)

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.

Stapp, Henry; Stapp, Henry P

2008-04-01T23:59:59.000Z

140

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

E-Print Network [OSTI]

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.

Henry P. Stapp

2008-05-01T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


141

WKB and MAF Quantization Rules for Spatially Confined Quantum Mechanical Systems  

E-Print Network [OSTI]

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.

A. Sinha; R. Roychoudhury

1999-10-15T23:59:59.000Z

142

Neutron Interferometry: Lessons in Experimental Quantum Mechanics Helmut Rauch and Samuel A. Werner  

E-Print Network [OSTI]

Neutron Interferometry: Lessons in Experimental Quantum Mechanics Helmut Rauch and Samuel A. Werner Today, 55, 52 (2002). The copious availability of thermalized neutrons makes them an ideal probe of choice for many fundamental physics investigations. A prime example is the field of neutron

Lynn, Jeffrey W.

143

Non-locality and gauge freedom in Deutsch and Hayden's formulation of quantum mechanics  

E-Print Network [OSTI]

Deutsch and Hayden have proposed an alternative formulation of quantum mechanics which is completely local. We argue that their proposal must be understood as having a form of `gauge freedom' according to which mathematically distinct states are physically equivalent. Once this gauge freedom is taken into account, their formulation is no longer local.

David Wallace; Chris Timpson

2005-03-16T23:59:59.000Z

144

Carbon 40 (2002) 429436 Quantum-mechanical simulations of field emission from carbon  

E-Print Network [OSTI]

Carbon 40 (2002) 429­436 Quantum-mechanical simulations of field emission from carbon nanotubes *A simulations of field emission from 2-nm long open (5,5), closed (5,5) and open (10,0) carbon nanotubes recently where the carbon nanotubes [1,2], a vast literature has appeared on field-emission current from

Mayer, Alexandre

145

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

E-Print Network [OSTI]

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.

Kauffman, Stuart

2014-01-01T23:59:59.000Z

146

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

E-Print Network [OSTI]

In contrast to the well-known quantum key distribution (QKD) protocols, which encode secret bits in non-orthogonal states, orthogonal-state-based protocols for QKD transmit secret bits deterministically. Even though secure, such a protocol cannot be used to transmit a secret message directly, because an eavesdropper is not prevented from learning something about the direct message before being detected. A quantum secure direct communication (QSDC) scheme satisfies this stronger security requirement. In this work, we study the relationship between security in QKD and QSDC. We show that replacing qubit streaming in a QKD scheme by block-encoding of qubits, we can construct a QSDC scheme. This forms the basis for reducing the security of a QSDC scheme to that of aQKD scheme, in the sense that if the latter is secure, then so is the QSDC scheme built on top of it. We refer to this as \\textit{block reduction}. Further, we show that the security of QKD reduces to that of QSDC, in the sense that if a QSDC protocol is secure, then by sending a random key as the direct message, the corresponding QKD protocol is also secure. This procedure we call 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.

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

2014-09-30T23:59:59.000Z

147

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

E-Print Network [OSTI]

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.

G. Benenti; G. Strini

2009-09-08T23:59:59.000Z

148

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

E-Print Network [OSTI]

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.

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

2015-03-16T23:59:59.000Z

149

No-Go Theorems Face Fluid-Dynamical Theories for Quantum Mechanics  

E-Print Network [OSTI]

Recent experiments on fluid-dynamical systems have revealed a series of striking quantum-like features of these macroscopic systems, thus reviving the quest to describe quantum mechanics by classical, in particular fluid-dynamical, theories. However, it is generally admitted that such an endeavor is impossible, on the basis of the 'no-go' theorems of Bell and Kochen-Specker. Here we show that such theorems are inoperative for fluid-dynamical models, even if these are local. Such models appear to violate one of the premises of both theorems, and can reproduce the quantum correlation of the Bell experiment. Therefore the statement that 'local hidden-variable theories are impossible' appears to be untenable for theories just slightly more general than originally envisaged by Bell. We also discuss experimental implications.

Louis Vervoort

2014-06-16T23:59:59.000Z

150

Quantum discord is Bohr's notion of non-mechanical disturbance introduced in his answer to EPR  

E-Print Network [OSTI]

By rigorously formalizing the Einstein-Podolsky-Rosen (EPR) argument, and Bohr's reply, one can appreciate that both arguments were technically correct. Their opposed conclusions about the completeness of quantum mechanics hinged upon an explicit difference in their criteria for when a measurement on Alice's system can be regarded as not disturbing Bob's system. The EPR criteria allow their conclusion (incompletness) to be reached by establishing the physical reality of just a single observable $q$ (not a conjugate pair $q$ and $p$), but I show that Bohr's definition of disturbance prevents the EPR chain of reasoning from establishing even this. Moreover, I show that Bohr's definition is intimately related to the asymmetric concept of quantum discord from quantum information theory: if and only if the joint state has no Alice-discord, she can measure any observable without disturbing (in Bohr's sense) Bob's system. Discord can be present even when systems are unentangled, and this has implications for our und...

Wiseman, Howard M

2013-01-01T23:59:59.000Z

151

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

SciTech Connect (OSTI)

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.

Merz, K. M.

2004-07-19T23:59:59.000Z

152

Screened Hybrid and DFT + U Studies of the Structural, Electronic...  

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

Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8. Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical...

153

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

SciTech Connect (OSTI)

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.

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

154

Non-commutative Quantum Mechanics in Three Dimensions and Rotational Symmetry  

E-Print Network [OSTI]

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.

Debabrata Sinha; Biswajit Chakraborty; Frederik G Scholtz

2011-08-12T23:59:59.000Z

155

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

E-Print Network [OSTI]

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.

Francesco Toppan

2006-12-27T23:59:59.000Z

156

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

E-Print Network [OSTI]

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.

Sunandan Gangopadhyay; Anirban Saha; Swarup Saha

2014-09-11T23:59:59.000Z

157

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

E-Print Network [OSTI]

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.

T. R. Mongan

1999-03-07T23:59:59.000Z

158

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

E-Print Network [OSTI]

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

Dinner, Aaron

159

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

E-Print Network [OSTI]

viewpoints, is futile. Among several mechanisms proposed for hydrogen embrittlement (HE) of metals, hydrogenEffect of atomic scale plasticity on hydrogen diffusion in iron: Quantum mechanically informed-assisted diffusion and trapping of hydrogen by crystalline defects in iron. Given an embedded atom (EAM) potential

Ortiz, Michael

160

Statistical mechanics of Coulomb gases as quantum theory on Riemann surfaces  

SciTech Connect (OSTI)

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.

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

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


161

A quantum mechanical derivation of the Schwarzschild radius and its quantum correction using a model density distribution: Skin of a black hole  

E-Print Network [OSTI]

Using a single particle density distribution for a system of self-gravitating particles which ultimately forms a black hole, we from a condensed matter point of view derive the Schwarzschild radius and by including the quantum mechanical exchange energy we find a small correction to the Schwarzschild radius, which we designate as the skin of the black hole.

Subodha Mishra

2007-03-16T23:59:59.000Z

162

Quantum mechanical approaches to in silico enzyme characterization and drug design  

SciTech Connect (OSTI)

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.

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

2012-01-17T23:59:59.000Z

163

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

SciTech Connect (OSTI)

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.

None

2013-05-15T23:59:59.000Z

164

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...

165

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...

166

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

SciTech Connect (OSTI)

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.

Benioff, P.A.

1981-01-01T23:59:59.000Z

167

Visualization and dimensional scaling for some three-body problems in atomic and molecular quantum mechanics  

SciTech Connect (OSTI)

Three-body problems in atomic and molecular quantum mechanics, comprising one electron-two nuclei and two electron-one nucleus, are studied from their Schroedinger-Born-Oppenheimer models. The following are main topics of interest in this paper: (1) review of foundational mathematical properties of the multiparticle Schroedinger operator, (2) visualization of H{sub 2}{sup +} (hydrogen molecular ion)-like and He (helium)-like molecular and atomic states, and (3) spectrum of He obtained by the large-dimension scaling limit. The authors begin with topic (1) for the tutorial purpose and devote topics (2) and (3) to new contributions of the analytical, numerical, and visualization nature. Relevant heuristics, graphics, proofs, and calculations are presented.

Chen Goong [Department of Mathematics and Institute for Quantum Studies, Texas A and M University, College Station, Texas 77843 (United States); Ding Zhonghai [Department of Mathematical Sciences, University of Nevada, Las Vegas, Las Vegas, Nevada 89154-4020 (United States); Perronnet, Alain [Laboratoire J.-L. Lions, Universite Pierre et Marie Curie, Paris Cedex 05 (France); Zhang Zhigang [Department of Mathematics, University of Houston, Houston, Texas 77004 (United States)

2008-06-15T23:59:59.000Z

168

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

SciTech Connect (OSTI)

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.

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

2014-05-15T23:59:59.000Z

169

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

E-Print Network [OSTI]

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.

Liviu-Adrian Cotfas

2012-09-05T23:59:59.000Z

170

On the calculation rule of probability of relativistic free particle in quantum mechanics  

E-Print Network [OSTI]

As is well known, in quantum mechanics, the calculation rule of the probability that an eigen-value a_n is observed when the physical quantity A is measured for a state described by the state vector |> is P(a_n)= . However, in Ref.[1], based on strict logical reasoning and mathematical calculation, it has been pointed out, replacing , one should use a new rule to calculate P(a_n) for particle satisfying the Dirac equation. In this paper, we first state some results given by Ref.[1]. And then, we present a proof for the new calculation rule of probability according to Dirac sea of negative energy particles, hole theory and the principle "the vacuum is not observable". Finally, we discuss simply the case of particle satisfying the Klein-Gordon equation.

T. Mei

2008-08-05T23:59:59.000Z

171

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

SciTech Connect (OSTI)

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.

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

172

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

SciTech Connect (OSTI)

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.

Harrison, Alan K. [Los Alamos National Laboratory

2012-04-17T23:59:59.000Z

173

Mechanical Behaviors of Alloys From First Principles  

E-Print Network [OSTI]

Some Backgrounds on The Quantum Mechanical Stresses . . .3.2.2 The Quantum Mechanical Stresses and The Generalized3.2.3 Quantum-Mechanical

Hanlumyuang, Yuranan

2011-01-01T23:59:59.000Z

174

Erasing the traces of classical mechanics in ionization of H{sub 2} by quantum interferences  

SciTech Connect (OSTI)

The single ionization of hydrogen molecules by fast electron impact is studied theoretically for transitions from the ground (gerade) state to final ground (gerade) and first-excited (ungerade) states of H{sub 2}{sup +}. It is shown that under definite conditions and for particular orientations of the molecule, the main physical features of the ionization reaction, which are the binary and recoil peaks usually associated with classical mechanisms, are completely erased by quantum interference effects that resemble the ones predicted previously for photoionization reactions. However, these new effects cannot be derived from photoionization results, as the electromagnetic field cannot transfer momentum. In addition, it is found that the emission spectra of transitions leading to the final gerade and ungerade states of the H{sub 2}{sup +} residual target are analogous in certain cases to the patterns of two sources emitting waves in phase or antiphase, respectively. Finally, we show how an average of the emission from randomly oriented molecules produces a binary peak at the classical expected position, in agreement with experiments.

Fojon, O. A.; Stia, C. R.; Rivarola, R. D. [Laboratorio de Colisiones Atomicas and Instituto de Fisica Rosario, CONICET-UNR, Avenida Pellegrini 250, 2000 Rosario (Argentina)

2011-09-15T23:59:59.000Z

175

Cosmological model with decaying vacuum energy law from principles of quantum mechanics  

E-Print Network [OSTI]

We construct the cosmological model to explain the cosmological constant problem. We built the extension of the standard cosmological model $\\Lambda$CDM by consideration of decaying vacuum energy represented by the running cosmological term. From the principles of quantum mechanics one can find that in the long term behavior survival probability of unstable states is a decreasing function of the cosmological time and has the inverse power-like form. This implies that cosmological constant $\\rho_{\\text{vac}} = \\Lambda(t) = \\Lambda_{\\text{bare}} + \\frac{\\alpha}{t^2}$ where $\\Lambda_{\\text{bare}}$ and $\\alpha$ are constants. We investigate the dynamics of this model using dynamical system methods due to a link to the $\\Lambda(H)$ cosmologies. We have found the exact solution for the scale factor as well as the indicators of its variability like the deceleration parameter and the jerk. From the calculation of the jerk we obtain a simple test of the decaying vacuum in the FRW universe. Using astronomical data (SNI...

Szydlowski, Marek

2015-01-01T23:59:59.000Z

176

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...

177

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,...

178

Quantum dynamics of two-optical modes and a single mechanical mode optomechanical system: selective energy exchange  

E-Print Network [OSTI]

We study the quantum dynamics of an optomechanical setup comprising two optical modes and one mechanical mode. We show that the same system can undergo a Dicke-Hepp-Lieb superradiant type phase transition. We found that the coupling between the momentum quadratures of the two optical fields give rise to a new critical point. We show that selective energy exchange between any two modes is possible by coherent control of the coupling parameters. In addition we also demonstrate the occurrence of Normal Mode Splitting (NMS) in the mechanical displacement spectrum.

Neha Aggarwal; Aranya B Bhattacherjee

2013-02-06T23:59:59.000Z

179

Propagation of uncertainties in the nuclear DFT models  

E-Print Network [OSTI]

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.

Markus Kortelainen

2014-09-04T23:59:59.000Z

180

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]

) MECH 340 Industrial Process Lab (1) MECH 343 Modeling of Dynamic Systems (4) MECH 371 Fluid Mechanics I204 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

Richards-Kortum, Rebecca

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181

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]

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.

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

2008-04-10T23:59:59.000Z

182

Quantum mechanical calculations on the potential energy surface for the formation of xenon dichloride and the nature of the (n5-cyclopentadienyl) dicarbonyliron-arene bond  

E-Print Network [OSTI]

QUANTUM MECHANICAL CALCULATIONS ON THE POTENTIAL ENERGY SURFACE FOR THE FORMATION OF XENON DICHLORIDE AND THE NATURE OF THE (tis- CYCLOPENTADIENYL) DICARBONYLIRON-ARENE BOND A Thesis by NANCY ARLINE RI~SON Submitted to the Office of Graduate... Studies of Texas A&M University in partial fulfillment of the requirements for the degree of MASTER OF SCIENCE August 1993 Major Subject: Chemistry QUANTUM MECHANICAL CALCULATIONS ON THE POTENTIAL ENERGY SURFACE FOR THE FORMATION OF XENON...

Richardson, Nancy Arline

1993-01-01T23:59:59.000Z

183

New version of quantum mechanics at finite temperatures as a ground for description of nearly perfect fluids  

E-Print Network [OSTI]

We suggest a more general than quantum statistical mechanics ($QSM$) microdescription of objects in a heat bath taken into account a vacuum as an object environment - modification of quantum mechanics at finite temperatures; we call it $(\\hbar, k)$-dynamics ($ \\hbar kD$). This approach allows us in a new manner to calculate some important macroparameters and to modify standard thermodynamics. We create an effective apparatus for features description of nearly perfect fluids in various mediums. As an essentially new model of an object environment we suppose a quantum heat bath and its properties, including cases of cold and warm vacuums, are studied. We describe the thermal equilibrium state in place of the traditional density operator in term of a wave function the amplitude and phase of which have temperature dependence. We introduce a new generative operator, Schroedingerian, or stochastic action operator, and show its fundamental role in the microdescription. We demonstrate that a new macroparameter, namely the effective action, can be obtained through averaging of the Schroedingerian over the temperature dependent wave function. It is established that such different parameters as internal energy, effective temperature, and effective entropy and their fluctuations can be expressed through a single quantity - the effective action.

A. D. Sukhanov; O. N. Golubjeva

2010-12-22T23:59:59.000Z

184

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

E-Print Network [OSTI]

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{\

Himanshu Chauhan; Swati Rawal; R. K. Sinha

2011-10-19T23:59:59.000Z

185

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

E-Print Network [OSTI]

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 ...

Shirasaki, Yasuhiro

2013-01-01T23:59:59.000Z

186

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

E-Print Network [OSTI]

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.

Ariel Caticha; Daniel Bartolomeo; Marcel Reginatto

2014-12-17T23:59:59.000Z

187

Quantum Simulation  

E-Print Network [OSTI]

Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable or accessible quantum system, i.e., quantum simulation. Quantum simulation promises to have applications in the study of many problems in, e.g., condensed-matter physics, high-energy physics, atomic physics, quantum chemistry and cosmology. Quantum simulation could be implemented using quantum computers, but also with simpler, analog devices that would require less control, and therefore, would be easier to construct. A number of quantum systems such as neutral atoms, ions, polar molecules, electrons in semiconductors, superconducting circuits, nuclear spins and photons have been proposed as quantum simulators. This review outlines the main theoretical and experimental aspects of quantum simulation and emphasizes some of the challenges and promises of this fast-growing field.

I. M. Georgescu; S. Ashhab; Franco Nori

2014-03-13T23:59:59.000Z

188

Quantum robots and quantum computers  

SciTech Connect (OSTI)

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.

Benioff, P.

1998-07-01T23:59:59.000Z

189

Advances in Quantum Chemistry, 43, 95-117 (2003) Differentiability in density-functional theory  

E-Print Network [OSTI]

Advances in Quantum Chemistry, 43, 95-117 (2003) Differentiability in density-functional theory in density-functional theory (DFT) is investigated, and it is shown that the so-called Levy- Lieb functional The differentiability of density functionals is of fundamental importance in Density-Functional Theory (DFT) and forms

Lindgren, Ingvar

190

Interpreting the modal Kochen-Specker theorem: possibility and many worlds in quantum mechanics  

E-Print Network [OSTI]

In this paper we attempt to physically interpret the Modal Kochen- Specker (MKS) theorem. In order to do so, we analyze the features of the possible properties of quantum systems arising from the elements in an orthomodular lattice and distinguish the use of "possibility" in the classical and quantum formalisms. Taking into account the modal and many worlds non-collapse interpretation of the projection postulate, we discuss how the MKS theorem rules the constraints to actualization, and thus, the relation between actual and possible realms.

Christian de Ronde; Hector Freytes; Graciela Domenech

2014-04-23T23:59:59.000Z

191

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

E-Print Network [OSTI]

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

Gräter, Frauke

192

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

E-Print Network [OSTI]

. 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

Mandelshtam, Vladimir A.

193

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

SciTech Connect (OSTI)

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

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

2014-03-11T23:59:59.000Z

194

A Simple Quantum-Mechanical Model of Spacetime II: Thermodynamics of Spacetime  

E-Print Network [OSTI]

In this second part of our series of two papers, where spacetime is modelled by a graph, where Planck size quantum black holes lie on the vertices, we consider the thermodynamics of spacetime. We formulate an equation which tells in which way an accelerating, spacelike two-surface of spacetime interacts with the thermal radiation flowing through that surface. In the low temperature limit, where most quantum black holes constituting spacetime are assumed to lie in the ground state, our equation implies, among other things, the Hawking and the Unruh effects, as well as Einstein's field equation with a vanishing cosmological constant for general matter fields. We also consider the high temperature limit, where the microscopic black holes are assumed to lie in highly excited states. In this limit our model implies, among other things, that black hole entropy depends logarithmically on its area, instead of being proportional to the area.

J. Makela

2009-10-21T23:59:59.000Z

195

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

E-Print Network [OSTI]

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.

Declan Mulhall; Matthew Moelter

2014-06-27T23:59:59.000Z

196

Mechanism of terahertz photoconductivity in semimetallic HgTe/CdHgTe quantum wells  

SciTech Connect (OSTI)

Terahertz photoconductivity in magnetic fields in semimetallic HgTe/CdHgTe quantum wells has been studied. The main contribution to photoconductivity comes from a signal that appears as a result of electron-gas heating. It is shown that, with the cyclotron resonance conditions satisfied, the photoconductivity signal is composed of cyclotron-resonance and bolometric components. However, in this case too, the bolometric contribution predominates.

Vasilyev, Yu. B., E-mail: yu.vasilyev@mail.ioffe.ru [Russian Academy of Sciences, Ioffe Physical-Technical Institute (Russian Federation); Mikhailov, N. N. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation); Gouider, F. [Institut fuer Angewandte Physik (Germany); Vasilyeva, G. Yu. [St. Petersburg State Polytechnic University (Russian Federation); Nachtwei, G. [Institut fuer Angewandte Physik (Germany)

2012-05-15T23:59:59.000Z

197

Analyzing Data Streams by Online DFT Alexander Hinneburg1  

E-Print Network [OSTI]

University of Technology, Germany dirk.habich@tu-dresden.de 3 Technical University of Ilmenau, Germany marcel Martin-Luther University of Halle-Wittenberg, Germany hinneburg@informatik.uni-halle.de 2 Dresden DFT lead to a number of interesting applications, e.g., forecasting, clean- ing, and moni

Hinneburg, Alexander

198

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

E-Print Network [OSTI]

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.

Andrei P. Kirilyuk

2014-05-14T23:59:59.000Z

199

A Simple Quantum-Mechanical Model of Spacetime I: Microscopic Properties of Spacetime  

E-Print Network [OSTI]

This is the first part in a series of two papers, where we consider a specific microscopic model of spacetime. In our model Planck size quantum black holes are taken to be the fundamental building blocks of space and time. Spacetime is assumed to be a graph, where black holes lie on the vertices. In this first paper we construct our model in details, and show how classical spacetime emerges at the long distance limit from our model. We also consider the statistics of spacetime.

J. Makela

2009-10-21T23:59:59.000Z

200

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

SciTech Connect (OSTI)

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

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

1999-09-01T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


201

Small-energy series for one-dimensional quantum-mechanical models with non-symmetric potentials  

E-Print Network [OSTI]

We generalize a recently proposed small-energy expansion for one-dimensional quantum-mechanical models. The original approach was devised to treat symmetric potentials and here we show how to extend it to non-symmetric ones. Present approach is based on matching the logarithmic derivatives for the left and right solutions to the Schr\\"odinger equation at the origin (or any other point chosen conveniently) . As in the original method, each logarithmic derivative can be expanded in a small-energy series by straightforward perturbation theory. We test the new approach on four simple models, one of which is not exactly solvable. The perturbation expansion converges in all the illustrative examples so that one obtains the ground-state energy with an accuracy determined by the number of available perturbation corrections.

Paolo Amore; Francisco M. Fernández

2014-10-21T23:59:59.000Z

202

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

E-Print Network [OSTI]

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.

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

203

6.728 Applied Quantum and Statistical Physics, Fall 2002  

E-Print Network [OSTI]

Elementary quantum mechanics and statistical physics. Introduces applied quantum physics. Emphasizes experimental basis for quantum mechanics. Applies Schrodinger's equation to the free particle, tunneling, the harmonic ...

Bulovic, Vladimir, 1970-

204

A bird's eye view of quantum computers  

E-Print Network [OSTI]

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

Giuliano Benenti; Giuliano Strini

2007-03-13T23:59:59.000Z

205

Noncommutative quantum mechanics of a harmonic oscillator under linearized gravitational waves  

E-Print Network [OSTI]

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.

Anirban Saha; Sunandan Gangopadhyay; Swarup Saha

2011-06-09T23:59:59.000Z

206

Applied quantum mechanics 1 Applied Quantum Mechanics  

E-Print Network [OSTI]

t an t n e int­ n = . If an t can be expressed as a power series in the perturbing potential then W^ x) A particle of mass m0 is initially in the ground state of a one dimensional har- monic oscillator. At time limit, t . Problem 8.2 An electron is in the ground state of a one-dimensional rectangular potential

Levi, Anthony F. J.

207

Applied quantum mechanics 1 Applied Quantum Mechanics  

E-Print Network [OSTI]

that describe the time-dependent state . If can be expressed as a power series in the perturbing potential of a one dimensional har- monic oscillator. At time t = 0 a perturbation is applied where V0-dimensional rectangular potential well for which in the range and elsewhere. It is decided to control the state

Levi, Anthony F. J.

208

Applied quantum mechanics 1 Applied Quantum Mechanics  

E-Print Network [OSTI]

-dimensional har- monic potential and is subject to an oscillating electric field . (a) Write down the Hamiltonian oscillator potential in terms of momentum and position . (b) If one defines new operators show of mass m in a one-dimensional harmonic oscillator potential. (b) Find the value of the product

Levi, Anthony F. J.

209

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

SciTech Connect (OSTI)

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.

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

2000-01-01T23:59:59.000Z

210

Quantum discord is Bohr’s notion of non-mechanical disturbance introduced to counter the Einstein–Podolsky–Rosen argument  

SciTech Connect (OSTI)

By rigorously formalizing the Einstein–Podolsky–Rosen (EPR) argument, and Bohr’s reply, one can appreciate that both arguments were technically correct. Their opposed conclusions about the completeness of quantum mechanics hinged upon an explicit difference in their criteria for when a measurement on Alice’s system can be regarded as not disturbing Bob’s system. The EPR criteria allow their conclusion–incompleteness–to be reached by establishing the physical reality of just a single observable q (not of both q and its conjugate observable p), but I show that Bohr’s definition of disturbance prevents the EPR chain of reasoning from establishing even this. Moreover, I show that Bohr’s definition is intimately related to the asymmetric concept of quantum discord from quantum information theory: if and only if the joint state has no Alice-discord, she can measure any observable without disturbing (in Bohr’s sense) Bob’s system. Discord can be present even when systems are unentangled, and this has implications for our understanding of the historical development of notions of quantum nonlocality. -- Highlights: •Both the EPR argument, and Bohr’s reply, were technically correct. •Their opposed conclusions came from different criteria for disturbance. •Bohr’s criterion works against even the simplified (one-variable) EPR argument. •Bohr’s criterion for disturbance is intimately related to quantum discord. •This illuminates the historical development of notions of quantum nonlocality.

Wiseman, Howard M., E-mail: H.Wiseman@Griffith.edu.au

2013-11-15T23:59:59.000Z

211

Asymptotic Freedom, Dimensional Transmutation, and an Infra-red Conformal Fixed Point for the $?$-Function Potential in 1-dimensional Relativistic Quantum Mechanics  

E-Print Network [OSTI]

We consider the Schr\\"odinger equation for a relativistic point particle in an external 1-dimensional $\\delta$-function potential. Using dimensional regularization, we investigate both bound and scattering states, and we obtain results that are consistent with the abstract mathematical theory of self-adjoint extensions of the pseudo-differential operator $H = \\sqrt{p^2 + m^2}$. Interestingly, this relatively simple system is asymptotically free. In the massless limit, it undergoes dimensional transmutation and it possesses an infra-red conformal fixed point. Thus it can be used to illustrate non-trivial concepts of quantum field theory in the simpler framework of relativistic quantum mechanics.

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

2014-04-11T23:59:59.000Z

212

Quantum Thermodynamic Cycles and Quantum Heat Engines (II)  

E-Print Network [OSTI]

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.

H. T. Quan

2009-03-09T23:59:59.000Z

213

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)

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.

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

2010-11-15T23:59:59.000Z

214

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)

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.

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

215

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

E-Print Network [OSTI]

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.

Gerold Doyen; Deiana Drakova

2014-08-12T23:59:59.000Z

216

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

SciTech Connect (OSTI)

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.

Benioff, P.

1980-01-01T23:59:59.000Z

217

Adsorption of silver dimer on graphene - A DFT study  

SciTech Connect (OSTI)

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.

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

218

Role of exchange in density-functional theory for weakly interacting systems: Quantum Monte Carlo analysis of electron density and interaction energy  

E-Print Network [OSTI]

We analyze the density-functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies ...

Grossman, Jeffrey C.

219

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

220

KH Computational Physics-2009 Density Functional Theory (DFT) Density Functional Theory  

E-Print Network [OSTI]

KH Computational Physics- 2009 Density Functional Theory (DFT) Density Functional Theory of interacting particles. Kristjan Haule, 2009 ­2­ #12;KH Computational Physics- 2009 Density Functional Theory functional of n. Kristjan Haule, 2009 ­3­ #12;KH Computational Physics- 2009 Density Functional Theory (DFT

Haule, Kristjan

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


221

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

E-Print Network [OSTI]

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

Bardsley, John

222

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

E-Print Network [OSTI]

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

Paris-Sud XI, Université de

223

DFT investigation on the electronic structure of Faujasite  

SciTech Connect (OSTI)

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

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

224

Triplet absorption in carbon nanotubes: a TD-DFT study  

E-Print Network [OSTI]

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.

Sergei Tretiak

2007-02-13T23:59:59.000Z

225

Bohmian mechanics, the quantum-classical correspondence and the classical limit: the case of the square billiard  

E-Print Network [OSTI]

Square billiards are quantum systems complying with the dynamical quantum-classical correspondence. Hence an initially localized wavefunction launched along a classical periodic orbit evolves along that orbit, the spreading of the quantum amplitude being controlled by the spread of the corresponding classical statistical distribution. We investigate wavepacket dynamics and compute the corresponding de Broglie-Bohm trajectories in the quantum square billiard. We also determine the trajectories and statistical distribution dynamics for the equivalent classical billiard. Individual Bohmian trajectories follow the streamlines of the probability flow and are generically non-classical. This can also hold even for short times, when the wavepacket is still localized along a classical trajectory. This generic feature of Bohmian trajectories is expected to hold in the classical limit. We further argue that in this context decoherence cannot constitute a viable solution in order to recover classicality.

A. Matzkin

2008-06-19T23:59:59.000Z

226

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]

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.

F. A. Muller

2014-06-21T23:59:59.000Z

227

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

E-Print Network [OSTI]

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

Goddard III, William A.

228

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]

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.

Joseph F. Johnson

2006-06-15T23:59:59.000Z

229

Quantum spin dynamics  

E-Print Network [OSTI]

The classical Landau-Lifshitz equation has been derived from quantum mechanics. Starting point is the assumption of a non-Hermitian Hamilton operator to take the energy dissipation into account. The corresponding quantum mechanical time dependent Schr\\"odinger, Liouville and Heisenberg equation have been described and the similarities and differences between classical and quantum mechanical spin dynamics have been discussed. Furthermore, a time dependent Schr\\"odinger equation corresponding to the classical Landau-Lifshitz-Gilbert equation and two ways to include temperature into the quantum mechanical spin dynamics have been proposed.

Robert Wieser

2014-10-23T23:59:59.000Z

230

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

231

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

E-Print Network [OSTI]

ballistic conductance,12-14 and high thermal conductivity.15 Indeed, significant progress has been made layer graphene has been demonstrated to exhibit high electron mobility (15 000 cm2 /(V s)) and thermalContact Resistance for "End-Contacted" Metal-Graphene and Metal-Nanotube Interfaces from Quantum

Goddard III, William A.

232

DFT calculations of EPR parameters of transition metal complexes: Implications for catalysis  

SciTech Connect (OSTI)

Transition metal and ligand hyperfine coupling constants for paramagnetic vanadium and copper model complexes have been calculated using DFT methods that are available in commercial software packages. Variations in EPR parameters with ligand identity and ligand orientation are two of the trends that have been investigated with DFT calculations. For example, the systematic variation of the vanadium hyperfine coupling constant with orientation for an imidazole ligand in a VO2+ complex has been observed experimentally and has also been reproduced by DFT calculations. Similarly, changes in the vanadium hyperfine coupling constant with ligand binding have been calculated using model complexes and DFT methods. DFT methods were also used to calculate ligand hyperfine coupling constants in transition metal systems. The variation of the proton hyperfine coupling constant with water ligand orientation was investigated for [VO(H2O)5]2+ and the results were used to interpret high resolution EPR data of VO2+-exchanged zeolites. Nitrogen hyperfine and quadrupole coupling constants for VO2+ model complexes were calculated and compared with experimental data. The computational results were used to enhance the interpretation of the EPR data for vanadium-exchanged zeolites which are promising catalytic materials. The implications of the DFT calculations of EPR parameters with respect to catalysis will be discussed

Saladino, Alexander C.; Larsen, Sarah C.

2005-07-15T23:59:59.000Z

233

Some foundational aspects of quantum computers and quantum robots.  

SciTech Connect (OSTI)

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.

Benioff, P.; Physics

1998-01-01T23:59:59.000Z

234

Quantum Computing, Metrology, and Imaging  

E-Print Network [OSTI]

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.

Hwang Lee; Pavel Lougovski; Jonathan P. Dowling

2005-06-17T23:59:59.000Z

235

Quantum loop programs  

E-Print Network [OSTI]

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.

Mingsheng Ying; Yuan Feng

2007-01-04T23:59:59.000Z

236

Quantum information processing in continuous time  

E-Print Network [OSTI]

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 ...

Childs, Andrew MacGregor, 1977-

2004-01-01T23:59:59.000Z

237

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

SciTech Connect (OSTI)

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.

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

2011-01-15T23:59:59.000Z

238

Quantum Biology  

E-Print Network [OSTI]

A critical assessment of the recent developments of molecular biology is presented. The thesis that they do not lead to a conceptual understanding of life and biological systems is defended. Maturana and Varela's concept of autopoiesis is briefly sketched and its logical circularity avoided by postulating the existence of underlying {\\it living processes}, entailing amplification from the microscopic to the macroscopic scale, with increasing complexity in the passage from one scale to the other. Following such a line of thought, the currently accepted model of condensed matter, which is based on electrostatics and short-ranged forces, is criticized. It is suggested that the correct interpretation of quantum dispersion forces (van der Waals, hydrogen bonding, and so on) as quantum coherence effects hints at the necessity of including long-ranged forces (or mechanisms for them) in condensed matter theories of biological processes. Some quantum effects in biology are reviewed and quantum mechanics is acknowledged as conceptually important to biology since without it most (if not all) of the biological structures and signalling processes would not even exist. Moreover, it is suggested that long-range quantum coherent dynamics, including electron polarization, may be invoked to explain signal amplification process in biological systems in general.

Alessandro Sergi

2009-07-11T23:59:59.000Z

239

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

E-Print Network [OSTI]

"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...

Chang, K Y Samuel

2015-01-01T23:59:59.000Z

240

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

SciTech Connect (OSTI)

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.

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

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


241

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

E-Print Network [OSTI]

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

Ziegler, Tom

242

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

E-Print Network [OSTI]

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

Curtarolo, Stefano

243

The Quantum Frontier  

E-Print Network [OSTI]

The success of the abstract model of computation, in terms of bits, logical operations, programming language constructs, and the like, makes it easy to forget that computation is a physical process. Our cherished notions of computation and information are grounded in classical mechanics, but the physics underlying our world is quantum. In the early 80s researchers began to ask how computation would change if we adopted a quantum mechanical, instead of a classical mechanical, view of computation. Slowly, a new picture of computation arose, one that gave rise to a variety of faster algorithms, novel cryptographic mechanisms, and alternative methods of communication. Small quantum information processing devices have been built, and efforts are underway to build larger ones. Even apart from the existence of these devices, the quantum view on information processing has provided significant insight into the nature of computation and information, and a deeper understanding of the physics of our universe and its connections with computation. We start by describing aspects of quantum mechanics that are at the heart of a quantum view of information processing. We give our own idiosyncratic view of a number of these topics in the hopes of correcting common misconceptions and highlighting aspects that are often overlooked. A number of the phenomena described were initially viewed as oddities of quantum mechanics. It was quantum information processing, first quantum cryptography and then, more dramatically, quantum computing, that turned the tables and showed that these oddities could be put to practical effect. It is these application we describe next. We conclude with a section describing some of the many questions left for future work, especially the mysteries surrounding where the power of quantum information ultimately comes from.

Joseph F. Fitzsimons; Eleanor G. Rieffel; Valerio Scarani

2013-06-16T23:59:59.000Z

244

TEDTTC^/Dft Ris-R-641(pN) Methodology forJustification and  

E-Print Network [OSTI]

and optimization of protective mea- sures in case of a reactor accident situation with a large release of fissionTEDTTC^/Dft Risø-R-641(pN) Methodology forJustification and Optimization ofProtective Measures: *»***&*> Methodology forJustification and Optimization of Protective Measures Including a Case Study: Protective

245

Relating Fundamental Chemistry and Smart Materials with DFT Calculations Yashar Yourdshahyan, Ilya Grinberg, Na Sai,  

E-Print Network [OSTI]

Relating Fundamental Chemistry and Smart Materials with DFT Calculations Yashar Yourdshahyan, Ilya sought in high-technology applications. Such smart materials are particularly important in dealing with the challenging operating conditions and requirements of military applications. Most smart materials are complex

Rappe, Andrew M.

246

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

E-Print Network [OSTI]

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.

Ari Mizel

2003-12-09T23:59:59.000Z

247

Trajectories without quantum uncertainties  

E-Print Network [OSTI]

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.

Eugene S. Polzik; Klemens Hammerer

2014-05-13T23:59:59.000Z

248

Supersymmetric quantum solution for FRW cosmological model with matter  

E-Print Network [OSTI]

Using technique of supersymmetric quantum mechanics we present new cosmological quantum solution, in the regime for FRW cosmological model using a barotropic perfect fluid as matter field.

J. Socorro

2001-08-09T23:59:59.000Z

249

Generalization of internal Density Functional Theory and Kohn-Sham scheme to multicomponent systems, and link with traditional DFT  

E-Print Network [OSTI]

We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as molecules where the nuclei are treated explicitely, atomic nuclei and mix of 3He and 4He droplets), where the fundamental translational symmetry has been treated correctly. The main difference with traditional DFT is the explicit inclusion of center-of-mass correlations in the functional. A large part of the paper is dedicated to the application to molecules, which permits among other to clarify the approximations that underly traditional DFT.

Jeremie Messud

2011-11-21T23:59:59.000Z

250

Nonlinear Quantum Gravity  

E-Print Network [OSTI]

Nonlinear quantum mechanics at the Planck scale can produce nonlocal effects contributing to resolution of singularities, to cosmic acceleration, and modified black-hole dynamics, while avoiding the usual causality issues.

George Svetlichny

2006-02-01T23:59:59.000Z

251

DFT STUDY REVISES INTERSTITIAL CONFIGURATIONS IN HCP Zr  

SciTech Connect (OSTI)

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

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

2012-06-01T23:59:59.000Z

252

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

SciTech Connect (OSTI)

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

Kim, Min-Cheol; Sim, Eunji, E-mail: esim@yonsei.ac.kr [Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749 (Korea, Republic of)] [Department of Chemistry and Institute of Nano-Bio Molecular Assemblies, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 120-749 (Korea, Republic of); Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States)] [Department of Chemistry, University of California, Irvine, California 92697 (United States)

2014-05-14T23:59:59.000Z

253

Superradiant Quantum Heat Engine  

E-Print Network [OSTI]

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.

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

2015-03-12T23:59:59.000Z

254

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

SciTech Connect (OSTI)

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.

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

2012-01-01T23:59:59.000Z

255

Density-functional theory of freezing of quantum liquids at zero temperature using exact liquid-state linear response  

E-Print Network [OSTI]

Density-functional theory of freezing of quantum liquids at zero temperature using exact liquid the shortcomings of the currently popular density-functional approximate theories to describe 3d freezing distances. S0163-1829 97 04310-5 I. INTRODUCTION The modern density-functional theory DFT , which

Likos, Christos N.

256

Quantum physics meets biology  

E-Print Network [OSTI]

Quantum physics and biology have long been regarded as unrelated disciplines, describing nature at the inanimate microlevel on the one hand and living species on the other hand. Over the last decades the life sciences have succeeded in providing ever more and refined explanations of macroscopic phenomena that were based on an improved understanding of molecular structures and mechanisms. Simultaneously, quantum physics, originally rooted in a world view of quantum coherences, entanglement and other non-classical effects, has been heading towards systems of increasing complexity. The present perspective article shall serve as a pedestrian guide to the growing interconnections between the two fields. We recapitulate the generic and sometimes unintuitive characteristics of quantum physics and point to a number of applications in the life sciences. We discuss our criteria for a future quantum biology, its current status, recent experimental progress and also the restrictions that nature imposes on bold extrapolations of quantum theory to macroscopic phenomena.

Markus Arndt; Thomas Juffmann; Vlatko Vedral

2009-11-01T23:59:59.000Z

257

Photonic quantum technologies  

E-Print Network [OSTI]

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.

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

2010-03-20T23:59:59.000Z

258

Amplified Quantum Transforms  

E-Print Network [OSTI]

In this thesis we investigate two new Amplified Quantum Transforms. In particular we create and analyze the Amplified Quantum Fourier Transform (Amplified-QFT) and the Amplified-Haar Wavelet Transform. First, we provide a brief history of quantum mechanics and quantum computing. Second, we examine the Amplified-QFT in detail and compare it against the Quantum Fourier Transform (QFT) and Quantum Hidden Subgroup (QHS) algorithms for solving the Local Period Problem. We calculate the probabilities of success of each algorithm and show the Amplified-QFT is quadratically faster than the QFT and QHS algorithms. Third, we examine the Amplified-QFT algorithm for solving The Local Period Problem with an Error Stream. Fourth, we produce an uncertainty relation for the Amplified-QFT algorithm. Fifth, we show how the Amplified-Haar Wavelet Transform can solve the Local Constant or Balanced Signal Decision Problem which is a generalization of the Deutsch-Jozsa algorithm.

David Cornwell

2014-06-01T23:59:59.000Z

259

The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides  

SciTech Connect (OSTI)

Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

Wills, John M [Los Alamos National Laboratory; Mattsson, Ann E [Sandia National Laboratories

2012-06-06T23:59:59.000Z

260

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

SciTech Connect (OSTI)

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

Escudero, Daniel, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de; Thiel, Walter, E-mail: escudero@kofo.mpg.de, E-mail: thiel@kofo.mpg.de [Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)] [Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

2014-05-21T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


261

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

SciTech Connect (OSTI)

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.

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

262

Large scale quantum mechanical enzymology  

E-Print Network [OSTI]

conventional QM methods but, due to the computational costs, as will be discussed later in this dissertation, the system sizes accessible with these approaches do not reach the requirements for studying biomolecular systems. A particularly successful brand... imaging allow certain structural information to be extracted, such as interatomic distances and torsion angles. In the all important quest for experimental agreement, it would be all too easy to assert that if simulations generate the same result...

Lever, Greg

2014-10-07T23:59:59.000Z

263

Optimal measurements in quantum mechanics  

E-Print Network [OSTI]

Four common optimality criteria for measurements are formulated using relations in the set of observables, and their connections are clarified. As case studies, 1-0 observables, localization observables, and photon counting observables are considered.

T. Heinonen

2005-08-31T23:59:59.000Z

264

The Quantum Theory of Fluids  

E-Print Network [OSTI]

The quantum theory of fields is largely based on studying perturbations around non-interacting, or free, field theories, which correspond to a collection of quantum-mechanical harmonic oscillators. The quantum theory of an ordinary fluid is `freer', in the sense that the non-interacting theory also contains an infinite collection of quantum-mechanical free particles, corresponding to vortex modes. By computing a variety of correlation functions at tree- and loop-level, we give evidence that a quantum perfect fluid can be consistently formulated as a low-energy, effective field theory. We speculate that the quantum behaviour is radically different to both classical fluids and quantum fields, with interesting physical consequences for fluids in the low temperature regime.

Ben Gripaios; Dave Sutherland

2014-06-24T23:59:59.000Z

265

Who named the quantum defect?  

SciTech Connect (OSTI)

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.

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

266

Statistical Mechanics of Amplifying Apparatus  

E-Print Network [OSTI]

We implement Feynman's suggestion that the only missing notion needed for the puzzle of Quantum Measurement is the statistical mechanics of amplifying apparatus. We define a thermodynamic limit of quantum amplifiers which is a classically describable system in the sense of Bohr, and define macroscopic pointer variables for the limit system. Then we derive the probabilities of Quantum Measurement from the deterministic Schroedinger equation by the usual techniques of Classical Statistical Mechanics.

Joseph Johnson

2005-02-08T23:59:59.000Z

267

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

E-Print Network [OSTI]

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.

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

2014-08-26T23:59:59.000Z

268

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

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

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269

Derivation of quantum probabilities from deterministic evolution  

E-Print Network [OSTI]

The predictions of quantum mechanics are probabilistic. Quantum probabilities are extracted using a postulate of the theory called the Born rule, the status of which is central to the "measurement problem" of quantum mechanics. Efforts to justify the Born rule from other physical principles, and thus elucidate the measurement process, have involved lengthy statistical or information-theoretic arguments. Here we show that Bohm's deterministic formulation of quantum mechanics allows the Born rule for measurements on a single system to be derived, without any statistical assumptions. We solve a simple example where the creation of an ensemble of identical quantum states, together with position measurements on those states, are described by Bohm's quantum dynamics. The calculated measurement outcomes agree with the Born-rule probabilities, which are thus a consequence of deterministic evolution. Our results demonstrate that quantum probabilities can emerge from simple dynamical laws alone, and they support the view that there is no underlying indeterminism in quantum phenomena.

T. G. Philbin

2014-10-15T23:59:59.000Z

270

Intrinsic Time Quantum Geometrodynamics  

E-Print Network [OSTI]

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.

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

2015-02-06T23:59:59.000Z

271

Intrinsic Time Quantum Geometrodynamics  

E-Print Network [OSTI]

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.

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

2015-01-26T23:59:59.000Z

272

Quantum Locality?  

SciTech Connect (OSTI)

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.

Stapp, Henry

2011-11-10T23:59:59.000Z

273

Hybrid Rotaxanes: Interlocked Structures for Quantum Computing...  

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

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

274

Quantum Money from Hidden Subspaces Scott Aaronson  

E-Print Network [OSTI]

Quantum Money from Hidden Subspaces Scott Aaronson Paul Christiano Abstract Forty years ago, Wiesner pointed out that quantum mechanics raises the striking possibility of money that cannot be counterfeited according to the laws of physics. We propose the first quantum money scheme that is (1) public

Aaronson, Scott

275

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]

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.

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

2014-11-07T23:59:59.000Z

276

Quantum Machines  

E-Print Network [OSTI]

We discuss quantum information processing machines. We start with single purpose machines that either redistribute quantum information or identify quantum states. We then move on to machines that can perform a number of functions, with the function they perform being determined by a program, which is itself a quantum state. Examples of both deterministic and probabilistic programmable machines are given, and we conclude with a discussion of the utility of quantum programs.

Mark Hillery; Vladimir Buzek

2009-03-24T23:59:59.000Z

277

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

SciTech Connect (OSTI)

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.

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

278

The many-body problem A solution: DFT HK theorems KS scheme Summary Key concepts in Density Functional Theory (I)  

E-Print Network [OSTI]

's University, Belfast Key concepts in Density Functional Theory (I) Silvana Botti #12;The many-body problem concepts in Density Functional Theory (I) Silvana Botti #12;The many-body problem A solution: DFT HK theorems KS scheme Summary Outline 1 The many-body problem 2 A solution: Density Functional Theory 3

Botti, Silvana

279

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

E-Print Network [OSTI]

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.

Nakata, Ayako; Miyazaki, Tsuyoshi

2015-01-01T23:59:59.000Z

280

An Efficient Arithmetic Sum-of-Product (SOP) based Multiplication Approach for FIR Filters and DFT  

E-Print Network [OSTI]

, the output of a FIR filter is the weighted sum of the current value and a finite number of previous values of the input. An important property of FIR filters is their inherent stability due to the lack of feedback from the output. Y (n) = N?1 ? l=0 x(n... . . . . . . +++ . . . . . .+ + + + MCM z?1 z?1 z?1 z?1 a) Direct Form Realization z?1 z?1 z?1 z?1 b) Transposed Direct Form Realization c0 c1 c2 c3 cN?1 cN?3cN?1 c0cN?2 x(n) x(n) SOP Y (n) Y (n) cN?4 Fig. I.1. Implementation of DFT The previous approaches for solving...

Kumar, Rajeev

2013-04-24T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


281

DFT Investigation of Osmium Terpyridinyl Complexes as Potential Optical Limiting Materials  

E-Print Network [OSTI]

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.

Alok, Shashwat

2015-01-01T23:59:59.000Z

282

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

SciTech Connect (OSTI)

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.

Vijayakumar, M.; Hu, Jian Z.

2013-10-15T23:59:59.000Z

283

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

SciTech Connect (OSTI)

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.

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

284

On quantum theories of the mind  

E-Print Network [OSTI]

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.

Henry P. Stapp

1997-11-26T23:59:59.000Z

285

Quantum Information Science and Nanotechnology  

E-Print Network [OSTI]

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.

Alexander Yu. Vlasov

2009-03-06T23:59:59.000Z

286

Integrated chips and optical cavities for trapped ion quantum information processing  

E-Print Network [OSTI]

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 ...

Leibrandt, David R

2009-01-01T23:59:59.000Z

287

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

E-Print Network [OSTI]

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 ...

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

2009-01-01T23:59:59.000Z

288

EPR's reality criterion and quantum realism  

E-Print Network [OSTI]

We show that EPR's criterion of reality leads to contradictions in quantum mechanics. When locality is assumed, an inequality involving only one particle is violated, while when parameter and outcome dependence are assumed, EPR-realism is shown to be not Lorentz invariant. Quantum mechanics is both non-local and non-realistic.

Florin Moldoveanu

2012-11-18T23:59:59.000Z

289

Quantum Darwinism  

SciTech Connect (OSTI)

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.

Zurek, Wojciech H [Los Alamos National Laboratory

2008-01-01T23:59:59.000Z

290

Semiclassical analysis of quantum dynamics  

E-Print Network [OSTI]

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.

Siyang Yang

2011-11-15T23:59:59.000Z

291

Research in theResearch in the Joint Quantum InstituteJoint Quantum Institute  

E-Print Network [OSTI]

Coherent Quantum Phenomena · The Second Quantum Revolution ­ Beyond wave mechanics ­ Beyond quantized energies msingle Cd+ ion QC PlatformsQC Platforms SQUIDSSQUIDS Neutral Atoms in Optical Lattices Neutral Atoms construction Phillips, Porto, Rolston, Spielman Clark, Das Sarma, Galitski, Williams #12;Hybrid Quantum

Gruner, Daniel S.

292

Damped quantum harmonic oscillator  

E-Print Network [OSTI]

In the framework of the Lindblad theory for open quantum systems the damping of the harmonic oscillator is studied. A generalization of the fundamental constraints on quantum mechanical diffusion coefficients which appear in the master equation for the damped quantum oscillator is presented; the Schr\\"odinger and Heisenberg representations of the Lindblad equation are given explicitly. On the basis of these representations it is shown that various master equations for the damped quantum oscillator used in the literature are particular cases of the Lindblad equation and that the majority of these equations are not satisfying the constraints on quantum mechanical diffusion coefficients. Analytical expressions for the first two moments of coordinate and momentum are also obtained by using the characteristic function of the Lindblad master equation. The master equation is transformed into Fokker-Planck equations for quasiprobability distributions. A comparative study is made for the Glauber $P$ representation, the antinormal ordering $Q$ representation and the Wigner $W$ representation. It is proven that the variances for the damped harmonic oscillator found with these representations are the same. By solving the Fokker-Planck equations in the steady state, it is shown that the quasiprobability distributions are two-dimensional Gaussians with widths determined by the diffusion coefficients. The density matrix is represented via a generating function, which is obtained by solving a time-dependent linear partial differential equation derived from the master equation. Illustrative examples for specific initial conditions of the density matrix are provided.

A. Isar; A. Sandulescu

2006-02-17T23:59:59.000Z

293

Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation  

SciTech Connect (OSTI)

We elaborate on the theory for the variational solution of the Schroedinger equation of small atomic and molecular systems without relying on the Born-Oppenheimer paradigm. The all-particle Schroedinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, non-relativistic energy levels and wave functions of few-particle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational-(vibrational-)electronic states of H{sub 2}{sup +} and H{sub 2}, three bound states of the positronium molecule, Ps{sub 2}, and the ground and two excited states of the {sup 7}Li atom.

Matyus, Edit; Reiher, Markus [Laboratory of Physical Chemistry, ETH Zuerich, Wolfgang-Pauli-Str. 10, CH-8093 Zuerich (Switzerland)

2012-07-14T23:59:59.000Z

294

Physical process Mechanical mechanisms  

E-Print Network [OSTI]

1 Physical process Generation · Mechanical mechanisms F = m·a · Electric/Magnetic mechanisms F ­ Quadrupoles......shear stress fluctuations ­ High order poles...... phys. interpretation difficult Governing

Berlin,Technische Universität

295

Functional quantum biology in photosynthesis and magnetoreception  

E-Print Network [OSTI]

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.

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

2012-01-01T23:59:59.000Z

296

Functional quantum biology in photosynthesis and magnetoreception  

E-Print Network [OSTI]

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.

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

2012-05-04T23:59:59.000Z

297

Quantum Cloning Machines and the Applications  

E-Print Network [OSTI]

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.

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

298

Quantum stochastic walks: A generalization of classical random walks and quantum walks  

SciTech Connect (OSTI)

We introduce the quantum stochastic walk (QSW), which determines the evolution of a generalized quantum-mechanical walk on a graph that obeys a quantum stochastic equation of motion. Using an axiomatic approach, we specify the rules for all possible quantum, classical, and quantum-stochastic transitions from a vertex as defined by its connectivity. We show how the family of possible QSWs encompasses both the classical random walk (CRW) and the quantum walk (QW) as special cases but also includes more general probability distributions. As an example, we study the QSW on a line and the glued tree of depth three to observe the behavior of the QW-to-CRW transition.

Rodriguez-Rosario, Cesar A.; Aspuru-Guzik, Alan; Whitfield, James D.

2010-01-01T23:59:59.000Z

299

Quantum stochastic walks: A generalization of classical random walks and quantum walks  

SciTech Connect (OSTI)

We introduce the quantum stochastic walk (QSW), which determines the evolution of a generalized quantum-mechanical walk on a graph that obeys a quantum stochastic equation of motion. Using an axiomatic approach, we specify the rules for all possible quantum, classical, and quantum-stochastic transitions from a vertex as defined by its connectivity. We show how the family of possible QSWs encompasses both the classical random walk (CRW) and the quantum walk (QW) as special cases but also includes more general probability distributions. As an example, we study the QSW on a line and the glued tree of depth three to observe the behavior of the QW-to-CRW transition.

Whitfield, James D.; Rodriguez-Rosario, Cesar A.; Aspuru-Guzik, Alan [Department of Chemistry and Chemical Biology and Center for Excitonics, Harvard University, Cambridge, Massachusetts 02138 (United States)

2010-02-15T23:59:59.000Z

300

A general-purpose pulse sequencer for quantum computing  

E-Print Network [OSTI]

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 ...

Phạm, Paul Tân Thế

2005-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


301

How to model quantum plasmas  

E-Print Network [OSTI]

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.

G. Manfredi

2005-05-01T23:59:59.000Z

302

Quantum thermodynamic cooling cycle  

E-Print Network [OSTI]

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.

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

2001-01-01T23:59:59.000Z

303

Quantum thermodynamic cooling cycle  

E-Print Network [OSTI]

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.

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

2001-06-08T23:59:59.000Z

304

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

SciTech Connect (OSTI)

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.

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

305

Quantum computational webs  

E-Print Network [OSTI]

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.

D. Gross; J. Eisert

2010-05-01T23:59:59.000Z

306

The Quantum Mellin transform  

E-Print Network [OSTI]

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.

J. Twamley; G. J. Milburn

2007-02-12T23:59:59.000Z

307

Fast Quantum Methods for Optimization  

E-Print Network [OSTI]

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.

Sergio Boixo; Gerardo Ortiz; Rolando Somma

2014-09-08T23:59:59.000Z

308

E-Print Network 3.0 - atom based quantum Sample Search Results  

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

Summary: . Nanostructure electronics 3. Atomic chain electronics 4. Quantum optoelectronics (Web page: http... , mechanically simple . smarter (autonomous) . New...

309

Quantum metrology and its application in biology  

E-Print Network [OSTI]

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.

Michael A. Taylor; Warwick P. Bowen

2014-09-03T23:59:59.000Z

310

Quantum Interest in (3+1) dimensional Minkowski space  

E-Print Network [OSTI]

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.

Gabriel Abreu; Matt Visser

2009-03-05T23:59:59.000Z

311

Quantum friction  

E-Print Network [OSTI]

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.

R. Tsekov

2012-03-12T23:59:59.000Z

312

Gaussian quantum information  

E-Print Network [OSTI]

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 ...

Weedbrook, Christian

313

Experimental entanglement-assisted quantum delayed-choice experiment  

E-Print Network [OSTI]

The puzzling properties of quantum mechanics, wave-particle duality, entanglement and superposition, were dissected experimentally at past decades. However, hidden-variable (HV) models, based on three classical assumptions of wave-particle objectivity, determinism and independence, strive to explain or even defeat them. The development of quantum technologies enabled us to test experimentally the predictions of quantum mechanics and HV theories. Here, we report an experimental demonstration of an entanglement-assisted quantum delayed-choice scheme using a liquid nuclear magnetic resonance quantum information processor. This scheme we realized is based on the recently proposed scheme [Nat. Comms. 5:4997(2014)], which gave different results for quantum mechanics and HV theories. In our experiments, the intensities and the visibilities of the interference are in consistent the theoretical prediction of quantum mechanics. The results imply that a contradiction is appearing when all three assumptions of HV models are combined, though any two of the above assumptions are compatible with it.

Tao Xin; Hang Li; Bi-Xue Wang; Gui-Lu Long

2014-11-30T23:59:59.000Z

314

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

SciTech Connect (OSTI)

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

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

2014-10-30T23:59:59.000Z

315

Reversible computation as a model for the quantum measurement process  

E-Print Network [OSTI]

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

Karl Svozil

2009-04-15T23:59:59.000Z

316

Optimum phase space probabilities from quantum tomography  

SciTech Connect (OSTI)

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.

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

317

Energy Inequalities in Quantum Field Theory  

E-Print Network [OSTI]

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.

Christopher J. Fewster

2005-01-31T23:59:59.000Z

318

Statistical Properties of Quantum Graph Spectra  

E-Print Network [OSTI]

A general analytical approach to the statistical description of quantum graph spectra based on the exact periodic orbit expansions of quantum levels is discussed. The exact and approximate expressions obtained in \\cite{Anima} for the probability distribution functions using the spectral hierarchy method are analyzed. In addition, the mechanism of appearance of the universal statistical properties of spectral fluctuations of quantum-chaotic systems is considered in terms of the semiclassical theory of periodic orbits.

Yu. Dabaghian

2006-08-09T23:59:59.000Z

319

Transport and Dissipation in Quantum Pumps  

E-Print Network [OSTI]

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.

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

2003-05-23T23:59:59.000Z

320

Anomalous critical fields in quantum critical superconductors  

E-Print Network [OSTI]

-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...

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

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


321

Qualitative insights on fundamental mechanics  

E-Print Network [OSTI]

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.

G. N. Mardari

2006-11-10T23:59:59.000Z

322

Quantum optical technologies for metrology, sensing and imaging  

E-Print Network [OSTI]

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.

Jonathan P. Dowling; Kaushik P. Seshadreesan

2014-12-24T23:59:59.000Z

323

Quantum optical technologies for metrology, sensing and imaging  

E-Print Network [OSTI]

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.

Jonathan P. Dowling; Kaushik P. Seshadreesan

2015-02-27T23:59:59.000Z

324

Optics, Mechanics and Quantization of Reparametrization Systems  

E-Print Network [OSTI]

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.

M. Navarro; J. Guerrero; V. Aldaya

1994-04-20T23:59:59.000Z

325

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

E-Print Network [OSTI]

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.

Henry P. Stapp

2007-11-05T23:59:59.000Z

326

High-fidelity quantum memory using nitrogen-vacancy center ensemble for hybrid quantum computation  

SciTech Connect (OSTI)

We study a hybrid quantum computing system using a nitrogen-vacancy center ensemble (NVE) as quantum memory, a current-biased Josephson junction (CBJJ) superconducting qubit fabricated in a transmission line resonator (TLR) as the quantum computing processor, and the microwave photons in TLR as the quantum data bus. The storage process is seriously treated by considering all kinds of decoherence mechanisms. Such a hybrid quantum device can also be used to create multiqubit W states of NVEs through a common CBJJ. The experimental feasibility is achieved using currently available technology.

Yang, W. L.; Feng, M. [State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, and Wuhan National Laboratory for Optoelectronics, Wuhan 430071 (China); Yin, Z. Q. [Key Laboratory of Quantum Information, University of Science and Technology of China, Chinese Academy of Sciences, Hefei 230026 (China); Hu, Y. [Department of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China); Du, J. F. [Hefei National Laboratory for Physics Sciences at Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei, 230026 (China)

2011-07-15T23:59:59.000Z

327

Review of quantum computation  

SciTech Connect (OSTI)

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.

Lloyd, S.

1992-01-01T23:59:59.000Z

328

Review of quantum computation  

SciTech Connect (OSTI)

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.

Lloyd, S.

1992-12-01T23:59:59.000Z

329

Topological Black Holes in Quantum Gravity  

E-Print Network [OSTI]

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.

J. Kowalski-Glikman; D. Nowak-Szczepaniak

2000-07-31T23:59:59.000Z

330

Quantum Logic Gates using q-deformed Oscillators  

E-Print Network [OSTI]

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

Debashis Gangopadhyay; Mahendra Nath Sinha Roy

2006-07-14T23:59:59.000Z

331

Quantum Money from Hidden Subspaces Scott Aaronson # Paul Christiano +  

E-Print Network [OSTI]

Quantum Money from Hidden Subspaces Scott Aaronson # Paul Christiano + Abstract Forty years ago, Wiesner pointed out that quantum mechanics raises the striking possibility of money that cannot be counterfeited according to the laws of physics. We propose the first quantum money scheme that is (1) public

Aaronson, Scott

332

Multiple-user quantum optical communication  

E-Print Network [OSTI]

A fundamental understanding of the information carrying capacity of optical channels requires the signal and physical channel to be modeled quantum mechanically. This thesis considers the problems of distributing multi-party ...

Yen, Brent J., 1977-

2005-01-01T23:59:59.000Z

333

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

E-Print Network [OSTI]

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 ...

Wang, Lee-Ping

334

Conditional quantum distinguishability and pure quantum communication  

E-Print Network [OSTI]

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.

Tian-Hai Zeng

2005-09-14T23:59:59.000Z

335

Quantum potential energy as concealed motion  

E-Print Network [OSTI]

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.

Peter Holland

2014-11-13T23:59:59.000Z

336

Dynamical Wave Function Collapse Models in Quantum Measure Theory  

E-Print Network [OSTI]

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.

Fay Dowker; Yousef Ghazi-Tabatabai

2008-05-15T23:59:59.000Z

337

Quantum phase gate for optical qubits with cavity quantum optomechanics  

E-Print Network [OSTI]

We show that a cavity optomechanical system formed by a mechanical resonator simultaneously coupled to two modes of an optical cavity can be used for the implementation of quantum phase gate between optical qubits associated with the two intracavity modes. The scheme is realizable for sufficiently strong single-photon optomechanical coupling in the resolved sideband regime, and is robust against cavity losses.

Muhammad Asjad; Paolo Tombesi; David Vitali

2015-01-16T23:59:59.000Z

338

Quantum corrections to classical evaluation of nonadiabatic transition rates  

SciTech Connect (OSTI)

A recently developed quantum correction approach is applied to evaluating the nonadiabatic quantum-mechanical transition rate between Born-Oppenheimer states of a subsystem embedded in a thermal bath of harmonic oscillators. In the first-order perturbation theory, the nonadiabatic rate can be expressed in terms of a quantum-mechanical correlation function, which can be estimated directly from classical data. Application to a popular spin-boson model shows that our results are in excellent agreement with the exact quantum-mechanical results.

Kim, Hyojoon; Rossky, Peter J. [Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6 (Canada); Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712 (United States)

2006-08-14T23:59:59.000Z

339

Quantum Statistical Processes in the Early Universe  

E-Print Network [OSTI]

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.

B. L. Hu

1993-02-22T23:59:59.000Z

340

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

E-Print Network [OSTI]

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.

Lúcio Fassarella

2011-09-02T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


341

Spin networks in quantum gravity  

E-Print Network [OSTI]

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.

M. Lorente

2005-12-23T23:59:59.000Z

342

Quantum Money from Hidden Subspaces  

E-Print Network [OSTI]

Forty years ago, Wiesner pointed out that quantum mechanics raises the striking possibility of money that cannot be counterfeited according to the laws of physics. We propose the first quantum money scheme that is (1) public-key, meaning that anyone can verify a banknote as genuine, not only the bank that printed it, and (2) cryptographically secure, under a "classical" hardness assumption that has nothing to do with quantum money. Our scheme is based on hidden subspaces, encoded as the zero-sets of random multivariate polynomials. A main technical advance is to show that the "black-box" version of our scheme, where the polynomials are replaced by classical oracles, is unconditionally secure. Previously, such a result had only been known relative to a quantum oracle (and even there, the proof was never published). Even in Wiesner's original setting -- quantum money that can only be verified by the bank -- we are able to use our techniques to patch a major security hole in Wiesner's scheme. We give the first private-key quantum money scheme that allows unlimited verifications and that remains unconditionally secure, even if the counterfeiter can interact adaptively with the bank. Our money scheme is simpler than previous public-key quantum money schemes, including a knot-based scheme of Farhi et al. The verifier needs to perform only two tests, one in the standard basis and one in the Hadamard basis -- matching the original intuition for quantum money, based on the existence of complementary observables. Our security proofs use a new variant of Ambainis's quantum adversary method, and several other tools that might be of independent interest.

Scott Aaronson; Paul Christiano

2012-09-17T23:59:59.000Z

343

Quantum Structures of the Hydrogen Atom  

E-Print Network [OSTI]

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?

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

2014-05-28T23:59:59.000Z

344

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)

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.

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

2010-04-06T23:59:59.000Z

345

Stability of titanium oxide phases in Kohn-Sham density functional A well known problem in practical Kohn-Sham (KS) density functional theory (DFT) calculations is that it yields the wrong order of  

E-Print Network [OSTI]

Stability of titanium oxide phases in Kohn-Sham density functional theory A well known problem in practical Kohn-Sham (KS) density functional theory (DFT) calculations is that it yields the wrong order-DFT, but with different levels of corrections to the exchange-correlation functional. Kohn-Sham density functional theory

Bjørnstad, Ottar Nordal

346

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

E-Print Network [OSTI]

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.

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

2015-01-01T23:59:59.000Z

347

Stochastic quantization weakening and quantum entanglement decoherence  

E-Print Network [OSTI]

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.

Piero Chiarelli

2014-12-23T23:59:59.000Z

348

Combined Quantum Mechanical and Molecular Mechanics Studies of the  

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:1 First Use of Energy for All Purposes (Fuel and Nonfuel),Feet) Year Jan Feb Mar Apr MayAtmospheric Optical Depth7-1D: Vegetation Proposed New SubstationClean Communities ofCellulosic(SNfactory)

349

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

350

An elementary introduction to Quantum mechanic  

E-Print Network [OSTI]

of these developments not only in terms of program but also from an educational point of view, especially for students successful for the study of atoms, the nucleus and the classification of elementary particles using SU (3 potential, the Quarks model and the classification: of chemical elements and elementary particles. We

Paris-Sud XI, Université de

351

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

352

Morphing quantum mechanics and fluid dynamics  

E-Print Network [OSTI]

We investigate the effects of given pressure gradients on hydrodynamic flow equations. We obtain results in terms of implicit solutions and also in the framework of an extra-dimensional formalism involving the diffusion/Schrodinger equation.

Thomas Curtright; David Fairlie

2003-05-28T23:59:59.000Z

353

Mechanical quantum resonators A. N. Cleland  

E-Print Network [OSTI]

. The computational qubits are eigenstates of large-area, current-biased Josephson junctions. Two or more qubits of the qubits. The integrated system is analogous to one or more few-level atoms (the Josephson junction qubits in a Josephson junction can be passed to the nanomechanical resonator and stored there, and then can be passed

Geller, Michael R.

354

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

355

New Methods for Quantum Mechanical Reaction Dynamics  

E-Print Network [OSTI]

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

Thompson, Ward H.

2010-01-01T23:59:59.000Z

356

Quantum discord determines the interferometric power of quantum states  

E-Print Network [OSTI]

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.

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

357

AMEAerospace & Mechanical  

E-Print Network [OSTI]

AMEAerospace & Mechanical Engineering #12;Aerospace and Mechanical Engineers design complex mechanical, thermal, fluidic, acousti- cal, optical, and electronic systems, with char- acteristic sizes space. Aerospace and Mechanical Engineering (AME) students conduct basic and applied research within

Wang, Hai

358

Quantum Cavitation  

E-Print Network [OSTI]

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.

Paola Zizzi; Eliano Pessa; Fabio Cardone

2010-06-05T23:59:59.000Z

359

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

E-Print Network [OSTI]

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 ...

Borneman, Troy William

2013-01-01T23:59:59.000Z

360

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

E-Print Network [OSTI]

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.

Vlad Gheorghiu

2014-12-15T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


361

Quantum arithmetic with the Quantum Fourier Transform  

E-Print Network [OSTI]

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.

Lidia Ruiz-Perez; Juan Carlos Garcia-Escartin

2014-11-21T23:59:59.000Z

362

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

E-Print Network [OSTI]

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.

Dong-Sheng Wang

2014-10-05T23:59:59.000Z

363

Strongly Correlated Quantum Fluids: Ultracold Quantum Gases, Quantum Chromodynamic Plasmas, and Holographic Duality  

E-Print Network [OSTI]

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 quasi-particles. Two systems that have recently attracted a great deal of interest are the quark-gluon plasma, a plasma of strongly interacting quarks and gluons produced in relativistic heavy ion collisions, and ultracold atomic Fermi gases, very dilute clouds of atomic gases confined in optical or magnetic traps. These systems differ by more than 20 orders of magnitude in temperature, but they were shown to exhibit very similar hydrodynamic flow. In particular, both fluids exhibit a robustly low shear viscosity to entropy density ratio which is characteristic of quantum fluids described by holographic duality, a mapping from strongly correlated quantum field theories to weakly curved higher dimensional classical gravity. This review explores the connection between these fields, and it also serves as an introduction to the Focus Issue of New Journal of Physics on Strongly Correlated Quantum Fluids: from Ultracold Quantum Gases to QCD Plasmas. The presentation is made accessible to the general physics reader and includes discussions of the latest research developments in all three areas.

Allan Adams; Lincoln D. Carr; Thomas Schaefer; Peter Steinberg; John E. Thomas

2012-05-23T23:59:59.000Z

364

Quantum Geometry and Quantum Gravity  

E-Print Network [OSTI]

The purpose of this contribution is to give an introduction to quantum geometry and loop quantum gravity for a wide audience of both physicists and mathematicians. From a physical point of view the emphasis will be on conceptual issues concerning the relationship of the formalism with other more traditional approaches inspired in the treatment of the fundamental interactions in the standard model. Mathematically I will pay special attention to functional analytic issues, the construction of the relevant Hilbert spaces and the definition and properties of geometric operators: areas and volumes.

J. Fernando Barbero G.

2008-04-23T23:59:59.000Z

365

Quantum Error Correction for Quantum Memories  

E-Print Network [OSTI]

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.

Barbara M. Terhal

2015-01-20T23:59:59.000Z

366

Quantum Heat Engines Using Superconducting Quantum Circuits  

E-Print Network [OSTI]

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.

H. T. Quan; Y. D. Wang; Yu-xi Liu; C. P. Sun; Franco Nori

2006-09-14T23:59:59.000Z

367

Graphene-based qubits in quantum communications  

E-Print Network [OSTI]

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.

G. Y. Wu; N. -Y. Lue

2012-07-09T23:59:59.000Z

368

Chaos, Fractal and Quantum Poincare Recurrences in Diamagnetic Kepler Problem  

E-Print Network [OSTI]

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.

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

2006-08-01T23:59:59.000Z

369

Exploring Classically Chaotic Potentials with a Matter Wave Quantum Probe  

SciTech Connect (OSTI)

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.

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

370

Dimensional Reduction in Quantum Gravity  

E-Print Network [OSTI]

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.

G. 't Hooft

2009-03-20T23:59:59.000Z

371

Time-optimal navigation through quantum wind  

E-Print Network [OSTI]

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, 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.

Dorje C. Brody; Gary W. Gibbons; David M. Meier

2014-11-17T23:59:59.000Z

372

Simulating a perceptron on a quantum computer  

E-Print Network [OSTI]

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.

Maria Schuld; Ilya Sinayskiy; Francesco Petruccione

2014-12-11T23:59:59.000Z

373

Quantum enhanced estimation of optical detector efficiencies  

E-Print Network [OSTI]

Quantum mechanics establishes the ultimate limit to the scaling of the precision on any parameter, by iden- tifying optimal probe states and measurements. While this paradigm is, at least in principle, adequate for the metrology of quantum channels involving the estimation of phase and loss parameters, we show that estimat- ing the loss parameters associated with a quantum channel and a realistic quantum detector are fundamentally different. While Fock states are provably optimal for the former, we identify a crossover in the nature of the optimal probe state for estimating detector imperfections as a function of the loss parameter. We provide explicit results for on-off and homodyne detectors, the most widely used detectors in quantum photonics technologies.

Barbieri, Marco; Bartley, Tim J; Jin, Xian-Min; Kolthammer, W Steven; Walmsley, Ian A

2015-01-01T23:59:59.000Z

374

Time-optimal navigation through quantum wind  

E-Print Network [OSTI]

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.

Dorje C. Brody; Gary W. Gibbons; David M. Meier

2015-02-19T23:59:59.000Z

375

Quantum nonlocality  

SciTech Connect (OSTI)

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.

Stapp, H.P.

1988-04-01T23:59:59.000Z

376

Quantum Information Science | ornl.gov  

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

Geographic Information Science and Technology Quantum Information Science Quantum Communication and Security Quantum-Enhanced Sensing Quantum Computing Supercomputing and...

377

Quantum Thermometry  

E-Print Network [OSTI]

In this review article we revisit and spell out the details of previous work on how Berry phase can be used to construct a precision quantum thermometer. An important advantage of such a scheme is that there is no need for the thermometer to acquire thermal equilibrium with the sample. This reduces measurement times and avoids precision limitations. We also review how such methods can be used to detect the Unruh effect.

Robert B. Mann; Eduardo Martin-Martinez

2014-05-22T23:59:59.000Z

378

Fractional Quantum Hall States in Graphene  

E-Print Network [OSTI]

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 \

Ahmed Jellal; Bellati Malika

2008-05-15T23:59:59.000Z

379

Quantum Energy Regression using Scattering Transforms  

E-Print Network [OSTI]

We present a novel approach to the regression of quantum mechanical energies based on a scattering transform of an intermediate electron density representation. A scattering transform is a deep convolution network computed with a cascade of multiscale wavelet transforms. It possesses appropriate invariant and stability properties for quantum energy regression. This new framework removes fundamental limitations of Coulomb matrix based energy regressions, and numerical experiments give state-of-the-art accuracy over planar molecules.

Hirn, Matthew; Mallat, Stephane

2015-01-01T23:59:59.000Z

380

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)

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.

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

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


381

Quantum Money from Hidden Subspaces  

E-Print Network [OSTI]

Forty years ago, Wiesner pointed out that quantum mechanics raises the striking possibility of money that cannot be counterfeited according to the laws of physics. We propose the first quantum money scheme that is (1) public-key, meaning that anyone can verify a banknote as genuine, not only the bank that printed it, and (2) cryptographically secure, under a "classical" hardness assumption that has nothing to do with quantum money. Our scheme is based on hidden subspaces, encoded as the zero-sets of random multivariate polynomials. A main technical advance is to show that the "black-box" version of our scheme, where the polynomials are replaced by classical oracles, is unconditionally secure. Previously, such a result had only been known relative to a quantum oracle (and even there, the proof was never published). Even in Wiesner's original setting -- quantum money that can only be verified by the bank -- we are able to use our techniques to patch a major security hole in Wiesner's scheme. We give the first p...

Aaronson, Scott

2012-01-01T23:59:59.000Z

382

Classification of macroscopic quantum effects  

E-Print Network [OSTI]

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.

Tristan Farrow; Vlatko Vedral

2014-06-03T23:59:59.000Z

383

Quantum Learning Machine  

E-Print Network [OSTI]

We propose a novel notion of a quantum learning machine for automatically controlling quantum coherence and for developing quantum algorithms. A quantum learning machine can be trained to learn a certain task with no a priori knowledge on its algorithm. As an example, it is demonstrated that the quantum learning machine learns Deutsch's task and finds itself a quantum algorithm, that is different from but equivalent to the original one.

Jeongho Bang; James Lim; M. S. Kim; Jinhyoung Lee

2008-03-20T23:59:59.000Z

384

A Novel, Green Technology for the Production of Aromatic Thiol from Aromatic Sulfonyl Chloride  

E-Print Network [OSTI]

Functional Theory (DFT), a quantum mechanical method, was used to investigate the new aromatic thiol production technology at the molecular level in aspects including reaction species adsorption and transition state determination. Plant design methods...

Atkinson, Bradley R.

2010-01-16T23:59:59.000Z

385

Gravity and the Quantum: Are they Reconcilable?  

E-Print Network [OSTI]

General relativity and quantum mechanics are conflicting theories. The seeds of discord are the fundamental principles on which these theories are grounded. General relativity, on one hand, is based on the equivalence principle, whose strong version establishes the local equivalence between gravitation and inertia. Quantum mechanics, on the other hand, is fundamentally based on the uncertainty principle, which is essentially nonlocal in the sense that a particle does not follow one trajectory, but infinitely many trajectories, each one with a different probability. This difference precludes the existence of a quantum version of the strong equivalence principle, and consequently of a quantum version of general relativity. Furthermore, there are compelling experimental evidences that a quantum object in the presence of a gravitational field violates the weak equivalence principle. Now it so happens that, in addition to general relativity, gravitation has an alternative, though equivalent description, given by teleparallel gravity, a gauge theory for the translation group. In this theory torsion, instead of curvature, is assumed to represent the gravitational field. These two descriptions lead to the same classical results, but are conceptually different. In general relativity, curvature geometrizes the interaction, while torsion in teleparallel gravity acts as a force, similar to the Lorentz force of electrodynamics. Because of this peculiar property, teleparallel gravity describes the gravitational interaction without requiring any of the equivalence principles. The replacement of general relativity by teleparallel gravity may, in consequence, lead to a conceptual reconciliation of gravitation with quantum mechanics.

R. Aldrovandi; J. G. Pereira; K. H. Vu

2005-09-14T23:59:59.000Z

386

Lithium Local Pseudopotential Using  

E-Print Network [OSTI]

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

Petta, Jason

387

Elementary quantum cloning machines  

E-Print Network [OSTI]

The task of reception of a copy of an arbitrary quantum state with use of a minimum quantity of quantum operations is considered.

V. N. Dumachev

2006-02-03T23:59:59.000Z

388

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...

389

E-Print Network 3.0 - algebraic quantum groups Sample Search...  

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

Mathematicians Hamiltonian Mechanics and ... Source: Woit, Peter - Department of Mathematics, Columbia University Collection: Physics 2 F. Gavarini, "On the global quantum...

390

Quantum coherence and correlations in quantum system  

E-Print Network [OSTI]

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.

Zhengjun Xi; Yongming Li; Heng Fan

2014-12-24T23:59:59.000Z

391

Thermalization of isolated quantum systems  

E-Print Network [OSTI]

Understanding the evolution towards thermal equilibrium of an isolated quantum system is at the foundation of statistical mechanics and a subject of interest in such diverse areas as cold atom physics or the quantum mechanics of black holes. Since a pure state can never evolve into a thermal density matrix, the Eigenstate Thermalization Hypothesis (ETH) has been put forward by Deutsch and Srednicki as a way to explain this apparent thermalization, similarly to what the ergodic theorem does in classical mechanics. In this paper this hypothesis is tested numerically. First, it is observed that thermalization happens in a subspace of states (the Krylov subspace) with dimension much smaller than that of the total Hilbert space. We check numerically the validity of ETH in such a subspace, for a system of hard core bosons on a two-dimensional lattice. We then discuss how well the eigenstates of the Hamiltonian projected on the Krylov subspace represent the true eigenstates. This discussion is aided by bringing the projected Hamiltonian to the tridiagonal form and interpreting it as an Anderson localization problem for a finite one-dimensional chain. We also consider thermalization of a subsystem and argue that generation of a large entanglement entropy can lead to a thermal density matrix for the subsystem well before the whole system thermalizes. Finally, we comment on possible implications of ETH in quantum gravity.

Sergei Khlebnikov; Martin Kruczenski

2014-03-12T23:59:59.000Z

392

A discussion on the origin of quantum probabilities  

SciTech Connect (OSTI)

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

Holik, Federico, E-mail: olentiev2@gmail.com [Universidad Nacional de La Plata, Instituto de Física (IFLP-CCT-CONICET), C.C. 727, 1900 La Plata (Argentina) [Universidad Nacional de La Plata, Instituto de Física (IFLP-CCT-CONICET), C.C. 727, 1900 La Plata (Argentina); Departamento de Matemática - Ciclo Básico Común, Universidad de Buenos Aires - Pabellón III, Ciudad Universitaria, Buenos Aires (Argentina); Sáenz, Manuel [Departamento de Matemática - Ciclo Básico Común, Universidad de Buenos Aires - Pabellón III, Ciudad Universitaria, Buenos Aires (Argentina)] [Departamento de Matemática - Ciclo Básico Común, Universidad de Buenos Aires - Pabellón III, Ciudad Universitaria, Buenos Aires (Argentina); Plastino, Angel [Universitat de les Illes Balears and IFISC-CSIC, 07122 Palma de Mallorca (Spain)] [Universitat de les Illes Balears and IFISC-CSIC, 07122 Palma de Mallorca (Spain)

2014-01-15T23:59:59.000Z

393

Cavity quantum electro-optics  

E-Print Network [OSTI]

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.

Mankei Tsang

2010-06-30T23:59:59.000Z

394

Values and the quantum conception of man  

SciTech Connect (OSTI)

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

Stapp, H.P.

1995-06-01T23:59:59.000Z

395

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

DOE Patents [OSTI]

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.

Forrest, Stephen R. (Ann Arbor, MI)

2008-08-19T23:59:59.000Z

396

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

SciTech Connect (OSTI)

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.

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

2007-09-01T23:59:59.000Z

397

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

E-Print Network [OSTI]

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.

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

2007-01-12T23:59:59.000Z

398

Quantum maximum-entropy principle for closed quantum hydrodynamic transport within a Wigner function formalism  

SciTech Connect (OSTI)

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.

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

399

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

SciTech Connect (OSTI)

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.

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

2014-08-01T23:59:59.000Z

400

Quantum optomechanical piston engines powered by heat  

E-Print Network [OSTI]

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.

Andrea Mari; Alessandro Farace; Vittorio Giovannetti

2014-07-31T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


401

Ground State Quantum Computation  

E-Print Network [OSTI]

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.

Ari Mizel; M. W. Mitchell; Marvin L. Cohen

1999-08-11T23:59:59.000Z

402

The Quantum Absorption Refrigerator Amikam Levy and Ronnie Kosloff  

E-Print Network [OSTI]

, 07.20.Pe,05.30.-d I. INTRODUCTION The adsorption chiller is a refrigerator which employs a heat source to replace mechanical work for driving a heat pump [1]. The first device was developed in 1850 c J h P Tc Th Tw - - - 0 FIG. 1: The quantum trickle: A quantum heat pump des- ignated

Kosloff, Ronnie

403

A Full Characterization of Quantum Advice Scott Aaronson #  

E-Print Network [OSTI]

in quantum mechanics are continuous. A natural compromise is to try to specify # approximately, i.e., to giveA Full Characterization of Quantum Advice Scott Aaronson # MIT Andrew Drucker + MIT Abstract We Hamiltonian H on poly (n) qubits (e.g., a sum of two­qubit interactions), such that any ground state of H can

Aaronson, Scott

404

A Full Characterization of Quantum Advice Scott Aaronson  

E-Print Network [OSTI]

in quantum mechanics are continuous. A natural compromise is to try to specify approximately, i.e., to giveA Full Characterization of Quantum Advice Scott Aaronson MIT Andrew Drucker MIT Abstract We prove on poly (n) qubits (e.g., a sum of two-qubit interactions), such that any ground state of H can be used

Aaronson, Scott

405

221B Lecture Notes Quantum Field Theory IV (Radiation Field)  

E-Print Network [OSTI]

221B Lecture Notes Quantum Field Theory IV (Radiation Field) 1 Quantization of Radiation Field Early development of quantum mechanics was led by the fact that electro- magnetic radiation (electric current den- sity) jµ = (, j/c). For a point particle of charge e, the charge density is = e

Murayama, Hitoshi

406

221B Lecture Notes Quantum Field Theory III (Radiation Field)  

E-Print Network [OSTI]

221B Lecture Notes Quantum Field Theory III (Radiation Field) 1 Quantization of Radiation Field Early development of quantum mechanics was led by the fact that electro- magnetic radiation (electric current den- sity) jµ = (, j/c). For a point particle of charge e, the charge density is = e

Murayama, Hitoshi

407

Quantum microscopic approach to low-energy heavy ion collisions  

E-Print Network [OSTI]

of nuclear reactions at low energy where quantum effects play a significant role is an important challenge of nuclear physics. The interplay between nuclear structure and reaction mechanisms is crucial at energiesQuantum microscopic approach to low-energy heavy ion collisions C´edric Simenel1,2, Aditya Wakhle2

408

Localized quantum walks as secured quantum memory  

E-Print Network [OSTI]

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.

C. M. Chandrashekar; Th. Busch

2015-04-21T23:59:59.000Z

409

Hybrid quantum devices and quantum engineering  

E-Print Network [OSTI]

We discuss prospects of building hybrid quantum devices involving elements of atomic and molecular physics, quantum optics and solid state elements with the attempt to combine advantages of the respective systems in compatible experimental setups. In particular, we summarize our recent work on quantum hybrid devices and briefly discuss recent ideas for quantum networks. These include interfacing of molecular quantum memory with circuit QED, and using nanomechanical elements strongly coupled to qubits represented by electronic spins, as well as single atoms or atomic ensembles.

Margareta Wallquist; Klemens Hammerer; Peter Rabl; Mikhail Lukin; Peter Zoller

2009-11-19T23:59:59.000Z

410

Hybrid Quantum Cloning Machine  

E-Print Network [OSTI]

In this work, we introduce a special kind of quantum cloning machine called Hybrid quantum cloning machine. The introduced Hybrid quantum cloning machine or transformation is nothing but a combination of pre-existing quantum cloning transformations. In this sense it creates its own identity in the field of quantum cloners. Hybrid quantum cloning machine can be of two types: (i) State dependent and (ii) State independent or Universal. We study here the above two types of Hybrid quantum cloning machines. Later we will show that the state dependent hybrid quantum-cloning machine can be applied on only four input states. We will also find in this paper another asymmetric universal quantum cloning machine constructed from the combination of optimal universal B-H quantum cloning machine and universal anti-cloning machine. The fidelities of the two outputs are different and their values lie in the neighborhood of ${5/6} $

Satyabrata Adhikari; A. K. Pati; Indranil Chakrabarty; B. S. Choudhury

2007-05-04T23:59:59.000Z

411

Quantum optical waveform conversion  

E-Print Network [OSTI]

Currently proposed architectures for long-distance quantum communication rely on networks of quantum processors connected by optical communications channels [1,2]. The key resource for such networks is the entanglement of matter-based quantum systems with quantum optical fields for information transmission. The optical interaction bandwidth of these material systems is a tiny fraction of that available for optical communication, and the temporal shape of the quantum optical output pulse is often poorly suited for long-distance transmission. Here we demonstrate that nonlinear mixing of a quantum light pulse with a spectrally tailored classical field can compress the quantum pulse by more than a factor of 100 and flexibly reshape its temporal waveform, while preserving all quantum properties, including entanglement. Waveform conversion can be used with heralded arrays of quantum light emitters to enable quantum communication at the full data rate of optical telecommunications.

D Kielpinski; JF Corney; HM Wiseman

2010-10-11T23:59:59.000Z

412

Quantum Ice : a quantum Monte Carlo study  

E-Print Network [OSTI]

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.

Nic Shannon; Olga Sikora; Frank Pollmann; Karlo Penc; Peter Fulde

2011-12-13T23:59:59.000Z

413

Quantum Thermodynamic Cycles and quantum heat engines  

E-Print Network [OSTI]

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.

H. T. Quan; Yu-xi Liu; C. P. Sun; Franco Nori

2007-04-03T23:59:59.000Z

414

Quantum Bootstrapping via Compressed Quantum Hamiltonian Learning  

E-Print Network [OSTI]

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.

Nathan Wiebe; Christopher Granade; David G. Cory

2015-03-30T23:59:59.000Z

415

Peierls distorted chain as a quantum data bus for quantum state transfer  

E-Print Network [OSTI]

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.

M. X. Huo; Ying Li; Z. Song; C. P. Sun

2006-06-01T23:59:59.000Z

416

Extremal quantum protocols  

E-Print Network [OSTI]

Generalized quantum instruments correspond to measurements where the input and output are either states or more generally quantum circuits. These measurements describe any quantum protocol including games, communications, and algorithms. The set of generalized quantum instruments with a given input and output structure is a convex set. Here we investigate the extremal points of this set for the case of finite dimensional quantum systems and generalized instruments with finitely many outcomes. We derive algebraic necessary and sufficient conditions for extremality.

Giacomo Mauro D'Ariano; Paolo Perinotti; Michal Sedlak

2011-01-25T23:59:59.000Z

417

A possible quantic motivation of the structure of quantum group  

E-Print Network [OSTI]

Following a suggestion of A. Connes (see [Co] {\\S} I.1), we build up a (first) simple natural structure of a no finitely generated braided non-commutative Hopf algebra, suggested by elementary quantum mechanics.

Giuseppe Iurato

2011-05-25T23:59:59.000Z

418

Programmable quantum simulation by dynamic Hamiltonian engineering  

E-Print Network [OSTI]

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.

David L. Hayes; Steven T. Flammia; Michael J. Biercuk

2014-06-18T23:59:59.000Z

419

Carbon?Oxygen Bond Forming Mechanisms in Rhenium Oxo-Alkyl Complexes  

SciTech Connect (OSTI)

Three C?X bond formation mechanisms observed in the oxidation of (HBpz{sub 3})ReO(R)(OTf) [HBpz{sub 3} = hydrotris(1-pyrazolyl)borate; R = Me, Et, and iPr; OTf = OSO{sub 2}CF{sub 3}] by dimethyl sulfoxide (DMSO) were investigated using quantum mechanics (M06//B3LYP DFT) combined with solvation (using the PBF Poisson?Boltzmann polarizable continuum solvent model). For R = Et we find the alkyl group is activated through ?-hydrogen abstraction by external base OTf{sup ?} with a free energy barrier of only 12.0 kcal/mol, leading to formation of acetaldehyde. Alternatively, ethyl migration across the M?O bond (leading to the formation of acetaldehyde and ethanol) poses a free energy barrier of 22.1 kcal/mol, and the previously proposed ?-hydrogen transfer to oxo (a 2+2 forbidden reaction) poses a barrier of 44.9 kcal/mol. The rate-determining step to formation of the final product acetaldehyde is an oxygen atom transfer from DMSO to the ethylidene, with a free energy barrier of 15.3 kcal/mol. When R = iPr, the alkyl 1,2-migration pathway becomes the more favorable pathway (both kinetically and thermodynamically), with a free energy barrier (?G{sup ?} = 11.8 kcal/mol) lower than ?-hydrogen abstraction by OTf{sup ?} (?G{sup ?} = 13.5 kcal/mol). This suggests the feasibility of utilizing this type of migration to functionalize M?R to M?OR. We also considered the nucleophilic attack of water and ammonia on the Re-ethylidene ?-carbon as a means of recovering two-electron-oxidized products from an alkane oxidation. Nucleophilic attack (with internal deprotonation of the nucleophile) is exothermic. However, the subsequent protonolysis of the Re?alkyl bond (to liberate an alcohol or amine) poses a barrier of 37.0 or 42.4 kcal/mol, respectively. Where comparisons are possible, calculated free energies agree very well with experimental measurements.

Cheng, Mu-Jeng; Nielsen, Robert J; Ahlquist, Marten; Goddard, William A

2010-01-01T23:59:59.000Z

420

Thermodynamic Limits, Non-commutative Probability, and Quantum Entanglement  

E-Print Network [OSTI]

We construct a rigourous model of quantum measurement. A two-state model of a negative temperature amplifier, such as a laser, is taken to a classical thermodynamic limit. In the limit, it becomes a classical measurement apparatus obeying the stochastic axioms of quantum mechanics. Thus we derive the probabilities from a deterministic Schroedinger's equation by procedures analogous to those of classical statistical mechanics. This requires making precise the notion of `macroscopic.'

Joseph F. Johnson

2005-07-02T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


421

Probabilistic quantum phase-space simulation of Bell violations and their dynamical evolution  

E-Print Network [OSTI]

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.

Laura Rosales-Zárate; Bogdan Opanchuk; Peter D. Drummond; Margaret D. Reid

2014-07-09T23:59:59.000Z

422

Brain-Computer Interfaces and Quantum Robots  

E-Print Network [OSTI]

The actual (classical) Brain-Computer Interface attempts to use brain signals to drive suitable actuators performing the actions corresponding to subject's intention. However this goal is not fully reached, and when BCI works, it does only in particular situations. The reason of this unsatisfactory result is that intention cannot be conceived simply as a set of classical input-output relationships. It is therefore necessary to resort to quantum theory, allowing the occurrence of stable coherence phenomena, in turn underlying high-level mental processes such as intentions and strategies. More precisely, within the context of a dissipative Quantum Field Theory of brain operation it is possible to introduce generalized coherent states associated, within the framework of logic, to the assertions of a quantum metalanguage. The latter controls the quantum-mechanical computing corresponding to standard mental operation. It thus become possible to conceive a Quantum Cyborg in which a human mind controls, through a quantum metalanguage, the operation of an artificial quantum computer.

Eliano Pessa; Paola zizzi

2009-09-08T23:59:59.000Z

423

Quantum storage of high-dimensional entanglement  

E-Print Network [OSTI]

Quantum entanglement is a fundamental aspect in quantum mechanics, plays a vital role in field of quantum information science. Entangled states in high-dimensional space show many advantages compared with the states entangled in two-dimensional space: enabling communication with higher channel capacity, affording the more secure quantum key distribution, etc. Quantum memory for the high-dimensional entanglement is essential for realizing long-distance high capacity quantum communication, it can reduce the sensitivity to memory coherence time, lead to significant improvements in storage capacity. However, to date, there is a vacancy in storing high-dimensional entanglement although many people are attracted in preparing such a genuine high-dimensional entangled state. Here, we experimentally realize the storage of a high-dimensional photonic entangled state encoded in orbital angular momentum space, establishing the high-dimensional entanglement between two 1-meter separated atomic ensembles. We reconstruct the density matrix of a three-dimensional entanglement, obtain the storage fidelity of 83.9%+/-2.9%. Most importantly, we experimentally perform the storage of an 8-dimensional entanglement, the retrieved state shows the 7-dimensional entanglement by using entanglement witness. This experiment makes a significant step for achieving the high-dimensional quantum network.

Dong-Sheng Ding; Wei Zhang; Shuai Shi; Zhi-Yuan Zhou; Yan Li; Bao-Sen Shi; Guang-Can Guo

2014-12-19T23:59:59.000Z

424

Quantum ratchet transport with minimal dispersion rate  

E-Print Network [OSTI]

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.

Zhan, Fei; Ponomarev, A V; Hänggi, P

2011-01-01T23:59:59.000Z

425

Quantum ratchet transport with minimal dispersion rate  

E-Print Network [OSTI]

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.

Fei Zhan; S. Denisov; A. V. Ponomarev; P. Hänggi

2011-10-11T23:59:59.000Z

426

Sensitive Chemical Compass Assisted by Quantum Criticality  

E-Print Network [OSTI]

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.

C. Y. Cai; Qing Ai; H. T. Quan; C. P. Sun

2011-05-12T23:59:59.000Z

427

The Frobenius formalism in Galois quantum systems  

E-Print Network [OSTI]

Quantum systems in which the position and momentum take values in the ring ${\\cal Z}_d$ and which are described with $d$-dimensional Hilbert space, are considered. When $d$ is the power of a prime, the position and momentum take values in the Galois field $GF(p^ \\ell)$, the position-momentum phase space is a finite geometry and the corresponding `Galois quantum systems' have stronger properties. The study of these systems uses ideas from the subject of field extension in the context of quantum mechanics. The Frobenius automorphism in Galois fields leads to Frobenius subspaces and Frobenius transformations in Galois quantum systems. Links between the Frobenius formalism and Riemann surfaces, are discussed.

A. Vourdas

2006-05-05T23:59:59.000Z

428

Ultrafast Pulse Shaping Approaches to Quantum Computing  

E-Print Network [OSTI]

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.

Debabrata Goswami

2003-12-24T23:59:59.000Z

429

On strategy of relativistic quantum theory construction  

E-Print Network [OSTI]

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.

Yuri A. Rylov

2006-01-16T23:59:59.000Z

430

Quantum Matter-Photonics Framework: Analyses of Chemical Conversion Processes  

E-Print Network [OSTI]

A quantum Matter-Photonics framework is adapted to help scrutinize chemical reaction mechanisms and used to explore a process mapped from chemical tree topological model. The chemical concept of bond knitting/breaking is reformulated via partitioned base sets leading to an abstract and general quantum presentation. Pivotal roles are assigned to entanglement, coherence,de-coherence and Feshbach resonance quantum states that permit apprehend gating states in conversion processes. A view from above in the state energy eigenvalue ladder, belonging to full system spectra complement the standard view from ground state. A full quantum physical view supporting chemical change obtains.

O. Tapia

2014-10-29T23:59:59.000Z

431

The Forbidden Quantum Adder  

E-Print Network [OSTI]

Addition plays a central role in mathematics and physics, while adders are ubiquitous devices in computation and electronics. In this sense, usual sum operations can be realized by classical Turing machines and also, with a suitable algorithm, by quantum Turing machines. Moreover, the sum of state vectors in the same Hilbert space, known as quantum superposition, is at the core of quantum physics. In fact, entanglement and the promised exponential speed-up of quantum computing are based on such superpositions. Here, we consider the existence of a quantum adder, defined as a unitary operation mapping two unknown quantum states encoded in different quantum systems onto their sum codified in a single one. The surprising answer is that this quantum adder is forbidden and it has the quantum cloning machine as a special case. This no-go result is of fundamental nature and its deep implications should be further studied.

U. Alvarez-Rodriguez; M. Sanz; L. Lamata; E. Solano

2014-11-14T23:59:59.000Z

432

Ultralong quantum optical storage using reversible inhomogeneous spin ensembles with an optical locking method  

E-Print Network [OSTI]

A novel method of multi-bit quantum optical data storage is presented, where the storage time can be lengthened far beyond the spin phase-decay time in a reversible spin inhomogeneous system excited by consecutive resonant Raman optical data pulses. The ultralong storage time is obtained by an optical population locking mechanism of modified rephasing process. This gives potentials to quantum repeaters utilizing quantum memories for long distance quantum communications, in which ultralong storage time plays a major role.

Byoung S. Ham

2008-04-23T23:59:59.000Z

433

Quantum fields on closed timelike curves  

SciTech Connect (OSTI)

Recently, there has been much interest in the evolution of quantum particles on closed timelike curves (CTCs). However, such models typically assume pointlike particles with only two degrees of freedom; a very questionable assumption given the relativistic setting of the problem. We show that it is possible to generalize the Deutsch model of CTCs to fields using the equivalent circuit formalism. We give examples for coherent, squeezed, and single-photon states interacting with the CTC via a beamsplitter. The model is then generalized further to account for the smooth transition to normal quantum mechanics as the CTC becomes much smaller than the size of the modes interacting on it. In this limit, we find that the system behaves like a standard quantum-mechanical feedback loop.

Pienaar, J. L.; Myers, C. R.; Ralph, T. C. [School of Mathematics and Physics, The University of Queensland, Brisbane 4072, Queensland (Australia)

2011-12-15T23:59:59.000Z

434

Observation of non-Markovian micro-mechanical Brownian motion  

E-Print Network [OSTI]

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. Here we present a method to reconstruct the relevant properties of the environment, that is, its spectral density, of the center 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.

S. Groeblacher; A. Trubarov; N. Prigge; M. Aspelmeyer; J. Eisert

2014-07-16T23:59:59.000Z

435

A Process Algebra Approach to Quantum Field Theory  

E-Print Network [OSTI]

The process algebra has been used successfully to provide a novel formulation of quantum mechanics in which non-relativistic quantum mechanics (NRQM) emerges as an effective theory asymptotically. The process algebra is applied here to the formulation of quantum field theory. The resulting QFT is intuitive, free from divergences and eliminates the distinction between particle, field and wave. There is a finite, discrete emergent space-time on which arise emergent entities which transfer information like discrete waves and interact with measurement processes like particles. The need for second quantization is eliminated and the particle and field theories rest on a common foundation, clarifying and simplifying the relationship between the two.

William Sulis

2015-02-09T23:59:59.000Z

436

Quantum chimera states  

E-Print Network [OSTI]

We study a theoretical model of closed quasi-hermitian chain of spins which exhibits quantum analogues of chimera states, i.e. long life classical states for which a part of an oscillator chain presents an ordered dynamics whereas another part presents a disordered chaotic dynamics. For the quantum analogue, the chimera behavior deals with the entanglement between the spins of the chain. We discuss the entanglement properties, quantum chaos, quantum disorder and semi-classical similarity of our quantum chimera system. The quantum chimera concept is novel and induces new perspectives concerning the entanglement of multipartite systems.

David Viennot; Lucile Aubourg

2014-11-19T23:59:59.000Z

437

The trouble with orbits: the Stark effect in the old and the new quantum theory  

E-Print Network [OSTI]

The old quantum theory and Schr\\"odinger's wave mechanics (and other forms of quantum mechanics) give the same results for the line splittings in the first-order Stark effect in hydrogen, the leading terms in the splitting of the spectral lines emitted by a hydrogen atom in an external electric field. We examine the account of the effect in the old quantum theory, which was hailed as a major success of that theory, from the point of view of wave mechanics. First, we show how the new quantum mechanics solves a fundamental problem one runs into in the old quantum theory with the Stark effect. It turns out that, even without an external field, it depends on the coordinates in which the quantum conditions are imposed which electron orbits are allowed in a hydrogen atom. The allowed energy levels and hence the line splittings are independent of the coordinates used but the size and eccentricity of the orbits are not. In the new quantum theory, this worrisome non-uniqueness of orbits turns into the perfectly innocuous non-uniqueness of bases in Hilbert space. Second, we review how the so-called WKB (Wentzel-Kramers-Brillouin) approximation method for solving the Schr\\"odinger equation reproduces the quantum conditions of the old quantum theory amended by some additional half-integer terms. These extra terms remove the need for some arbitrary extra restrictions on the allowed orbits that the old quantum theory required over and above the basic quantum conditions

Anthony Duncan; Michel Janssen

2014-04-21T23:59:59.000Z

438

The Quantum Hall Effect in Graphene  

E-Print Network [OSTI]

We investigate the quantum Hall effect in graphene. We argue that in graphene in presence of an external magnetic field there is dynamical generation of mass by a rearrangement of the Dirac sea. We show that the mechanism breaks the lattice valley degeneracy only for the $n=0$ Landau levels and leads to the new observed $\

Paolo Cea

2012-04-24T23:59:59.000Z

439

CORRELATIONS IN CONFINED QUANTUM PLASMAS  

SciTech Connect (OSTI)

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

DUFTY J W

2012-01-11T23:59:59.000Z

440

Quantum Confinement in Hydrogen Bond  

E-Print Network [OSTI]

In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach the hydrogen bond imposes a space barrier to hydrogen and constrains its oscillatory motion. We studied the vibrational transitions through the Morse potential, for the NH and OH molecular groups inside macromolecules in situation of confinement (when hydrogen bonding is formed) and non-confinement (when there is no hydrogen bonding). The energies were obtained through the variational method with the trial wave functions obtained from Supersymmetric Quantum Mechanics (SQM) formalism. The results indicate that it is possible to distinguish the emission peaks related to the existence of the hydrogen bonds. These analytical results were satisfactorily compared with experimental results obtained from infrared spectroscopy.

Santos, Carlos da Silva dos; Ricotta, Regina Maria

2015-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


441

Efficient Quantum Filtering for Quantum Feedback Control  

E-Print Network [OSTI]

We discuss an efficient numerical scheme for the recursive filtering of diffusive quantum stochastic master equations. We show that the resultant quantum trajectory is robust and may be used for feedback based on inefficient measurements. The proposed numerical scheme is amenable to approximation, which can be used to further reduce the computational burden associated with calculating quantum trajectories and may allow real-time quantum filtering. We provide a two-qubit example where feedback control of entanglement may be within the scope of current experimental systems.

Pierre Rouchon; Jason F. Ralph

2015-01-06T23:59:59.000Z

442

Feasible quantum engineering of quantum multiphoton superpositions  

E-Print Network [OSTI]

We examine an experimental setup implementing a family of quantum non-Gaussian filters. The filters can be applied to an arbitrary two-mode input state. We assume realistic photodetection in the filtering process and explore two different models of inefficient detection: a beam splitter of a small reflectivity located in front of a perfect detector and a Weierstrass transform applied to the unperturbed measurement outcomes. We explicitly give an operator which describes the coherent action of the filters in the realistic experimental conditions. The filtered states may find applications in quantum metrology, quantum communication and other quantum tasks.

Magdalena Stobi?ska

2014-09-03T23:59:59.000Z

443

Decay of the cosmological constant: Equivalence of quantum tunneling and thermal activation in two spacetime dimensions  

SciTech Connect (OSTI)

We study the decay of the cosmological constant in two spacetime dimensions through production of pairs. We show that the same nucleation process looks as quantum-mechanical tunneling (instanton) to one Killing observer and as thermal activation (thermalon) to another. Thus, we find another striking example of the deep interplay between gravity, thermodynamics and quantum mechanics which becomes apparent in presence of horizons.

Gomberoff, Andres; Henneaux, Marc; Teitelboim, Claudio [Centro de Estudios Cientificos (CECS), Valdivia (Chile); Physique Theorique et Mathematique, Universite Libre de Bruxelles and International Solvay Institutes, ULB Campus Plaine C.P. 231, B-1050 Brussels (Belgium); Centro de Estudios Cientificos (CECS), Valdivia (Chile); Centro de Estudios Cientificos (CECS), Valdivia (Chile)

2005-03-15T23:59:59.000Z

444

A Kinetic Theory Approach to Quantum Gravity  

E-Print Network [OSTI]

We describe a kinetic theory approach to quantum gravity -- by which we mean a theory of the microscopic structure of spacetime, not a theory obtained by quantizing general relativity. A figurative conception of this program is like building a ladder with two knotted poles: quantum matter field on the right and spacetime on the left. Each rung connecting the corresponding knots represent a distinct level of structure. The lowest rung is hydrodynamics and general relativity; the next rung is semiclassical gravity, with the expectation value of quantum fields acting as source in the semiclassical Einstein equation. We recall how ideas from the statistical mechanics of interacting quantum fields helped us identify the existence of noise in the matter field and its effect on metric fluctuations, leading to the establishment of the third rung: stochastic gravity, described by the Einstein-Langevin equation. Our pathway from stochastic to quantum gravity is via the correlation hierarchy of noise and induced metric fluctuations. Three essential tasks beckon: 1) Deduce the correlations of metric fluctuations from correlation noise in the matter field; 2) Reconstituting quantum coherence -- this is the reverse of decoherence -- from these correlation functions 3) Use the Boltzmann-Langevin equations to identify distinct collective variables depicting recognizable metastable structures in the kinetic and hydrodynamic regimes of quantum matter fields and how they demand of their corresponding spacetime counterparts. This will give us a hierarchy of generalized stochastic equations -- call them the Boltzmann-Einstein hierarchy of quantum gravity -- for each level of spacetime structure, from the macroscopic (general relativity) through the mesoscopic (stochastic gravity) to the microscopic (quantum gravity).

B. L. Hu

2002-04-22T23:59:59.000Z

445

Quantum Interaction Approach in Cognition, Artificial Intelligence and Robotics  

E-Print Network [OSTI]

The mathematical formalism of quantum mechanics has been successfully employed in the last years to model situations in which the use of classical structures gives rise to problematical situations, and where typically quantum effects, such as 'contextuality' and 'entanglement', have been recognized. This 'Quantum Interaction Approach' is briefly reviewed in this paper focusing, in particular, on the quantum models that have been elaborated to describe how concepts combine in cognitive science, and on the ensuing identification of a quantum structure in human thought. We point out that these results provide interesting insights toward the development of a unified theory for meaning and knowledge formalization and representation. Then, we analyze the technological aspects and implications of our approach, and a particular attention is devoted to the connections with symbolic artificial intelligence, quantum computation and robotics.

Diederik Aerts; Marek Czachor; Sandro Sozzo

2011-04-17T23:59:59.000Z

446

Why quantum dynamics is linear  

E-Print Network [OSTI]

Quantum dynamics is linear. How do we know? From theory or experiment? The history of this question is reviewed. Nonlinear generalizations of quantum mechanics have been proposed. They predict small but clear nonlinear effects, which very accurate experiments have not seen. Is there a reason in principle why nonlinearity is not found? Is it impossible? Does quantum dynamics have to be linear? Attempts to prove this have not been decisive, because either their assumptions are not compelling or their arguments are not conclusive. The question has been left unsettled. There is a simple answer, based on a simple assumption. It was found in two steps separated by 44 years. They are steps back to simpler and more compelling assumptions. A proof of the assumptions of the Wigner-Bargmann proof has been known since 1962. It assumes that the maps of density matrices in time are linear. For this step, it is also assumed that density matrices are mapped one-to-one onto density matrices. An alternative is to assume that pure states are mapped one-to-one onto pure states and that entropy does not decrease. In a step taken in 2006, it is proved that the maps of density matrices in time are linear. It is assumed, as in the earlier step, that at each time the physical quantities and states are described by the usual linear structures of quantum mechanics, so the question is only about how things change in time. Beyond that, the proof assumes only that the dynamics does not depend on anything outside the system, but must allow the system to be described as part of a larger system.

Thomas F. Jordan

2007-02-16T23:59:59.000Z

447

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

SciTech Connect (OSTI)

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.

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

448

Quantum-Space Attacks  

E-Print Network [OSTI]

Theoretical quantum key distribution (QKD) protocols commonly rely on the use of qubits (quantum bits). In reality, however, due to practical limitations, the legitimate users are forced to employ a larger quantum (Hilbert) space, say a quhexit (quantum six-dimensional) space, or even a much larger quantum Hilbert space. Various specific attacks exploit of these limitations. Although security can still be proved in some very special cases, a general framework that considers such realistic QKD protocols, as well as} attacks on such protocols, is still missing. We describe a general method of attacking realistic QKD protocols, which we call the `quantum-space attack'. The description is based on assessing the enlarged quantum space actually used by a protocol, the `quantum space of the protocol'. We demonstrate these new methods by classifying various (known) recent attacks against several QKD schemes, and by analyzing a novel attack on interferometry-based QKD.

Ran Gelles; Tal Mor

2007-11-25T23:59:59.000Z

449

Generalized concatenated quantum codes  

E-Print Network [OSTI]

We discuss the concept of generalized concatenated quantum codes. This generalized concatenation method provides a systematical way for constructing good quantum codes, both stabilizer codes and nonadditive codes. Using ...

Grassl, Markus

450

Efficient distributed quantum computing  

E-Print Network [OSTI]

We provide algorithms for efficiently moving and addressing quantum memory in parallel. These imply that the standard circuit model can be simulated with a low overhead by a more realistic model of a distributed quantum ...

Beals, Robert

451

Stochastic electrodynamics and the interpretation of quantum physics  

E-Print Network [OSTI]

Arguments are given 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 the fields existing in nature. I revisit stochastic electrodynamics (SED), a theory that studies classical systems of electrically charged particles immersed in a real electromagnetic zeropoint field with spectral density proportional to the cube of the frequency, Planck's constant appearing as the parameter fixing the scale. Asides from briefly reviewing known results, I make a detailed comparison between SED and quantum mechanics which shows that both theories make different predictions in many cases. However SED might be a guide for a stochastic interpretation of quantum mechanics

Emilio Santos

2014-10-02T23:59:59.000Z

452

Electrically Confined Quantum Dot Intersubband Optoelectronic Devices Wei Wu, Dibyendu Dey, Omer G. Memis, Alex Katnelson, and *Hooman Mohseni  

E-Print Network [OSTI]

and optoelectronic devices, lasers and their applications. The Systems area focuses on wireless communication systems 361 Quantum Mechanics For Engineers ELEC 462 Optoelectronic Devices PHYS 302 Intermediate

Mohseni, Hooman

453

A DFT+U study of structure and reducibility of CenO2n-x (n4, 0xn)  

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

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454

Nonequilibrium quantum kinetics  

SciTech Connect (OSTI)

This paper contains viewgraphs on non-equilibrium quantum kinetics of nuclear reactions at the intermediate and high energy ranges.

Danielewicz, P.

1997-09-22T23:59:59.000Z

455

Changing quantum reference frames  

E-Print Network [OSTI]

We consider the process of changing reference frames in the case where the reference frames are quantum systems. We find that, as part of this process, decoherence is necessarily induced on any quantum system described relative to these frames. We explore this process with examples involving reference frames for phase and orientation. Quantifying the effect of changing quantum reference frames serves as a first step in developing a relativity principle for theories in which all objects including reference frames are necessarily quantum.

Matthew C. Palmer; Florian Girelli; Stephen D. Bartlett

2014-05-21T23:59:59.000Z

456

Generalized Concatenated Quantum Codes  

E-Print Network [OSTI]

We introduce the concept of generalized concatenated quantum codes. This generalized concatenation method provides a systematical way for constructing good quantum codes, both stabilizer codes and nonadditive codes. Using this method, we construct families of new single-error-correcting nonadditive quantum codes, in both binary and nonbinary cases, which not only outperform any stabilizer codes for finite block length, but also asymptotically achieve the quantum Hamming bound for large block length.

Markus Grassl; Peter Shor; Graeme Smith; John Smolin; Bei Zeng

2009-01-09T23:59:59.000Z

457

Quantum money from knots  

E-Print Network [OSTI]

Quantum money is a cryptographic protocol in which a mint can produce a quantum state, no one else can copy the state, and anyone (with a quantum computer) can verify that the state came from the mint. We present a concrete quantum money scheme based on superpositions of diagrams that encode oriented links with the same Alexander polynomial. We expect our scheme to be secure against computationally bounded adversaries.

Edward Farhi; David Gosset; Avinatan Hassidim; Andrew Lutomirski; Peter Shor

2010-04-28T23:59:59.000Z

458

Quantum chaos in quantum Turing machines  

E-Print Network [OSTI]

We investigate a 2-spin quantum Turing architecture, in which discrete local rotations \\alpha_m of the Turing head spin alternate with quantum controlled NOT-operations. We demonstrate that a single chaotic parameter input \\alpha_m leads to a chaotic dynamics in the entire Hilbert-space.

Ilki Kim; Guenter Mahler

1999-10-18T23:59:59.000Z

459

Stephen Hawking Quantum Gravity  

E-Print Network [OSTI]

Stephen Hawking and Quantum Gravity Matt Visser Physics Department Washington University Saint Louis USA Science Saturdays 4 Nov 2000 #12; Stephen Hawking and Quantum Gravity Abstract: Through research, Stephen Hawking has captured a place in the popular imagina- tion. Quantum gravity in its various

Visser, Matt

460

Quantum Circuits Architecture  

E-Print Network [OSTI]

We present a method for optimizing quantum circuits architecture. The method is based on the notion of "quantum comb", which describes a circuit board in which one can insert variable subcircuits. The method allows one to efficiently address novel kinds of quantum information processing tasks, such as storing-retrieving, and cloning of channels.

Giulio Chiribella; Giacomo Mauro D'Ariano; Paolo Perinotti

2007-12-09T23:59:59.000Z

Note: This page contains sample records for the topic "dft quantum mechanics" from the National Library of EnergyBeta (NLEBeta).
While these samples are representative of the content of NLEBeta,
they are not comprehensive nor are they the most current set.
We encourage you to perform a real-time search of NLEBeta
to obtain the most current and comprehensive results.


461

Quantum money from knots  

E-Print Network [OSTI]

Quantum money is a cryptographic protocol in which a mint can produce a quantum state, no one else can copy the state, and anyone (with a quantum computer) can verify that the state came from the mint. We present a concrete ...

Farhi, Edward

462

Relativistic Quantum Metrology in Open System Dynamics  

E-Print Network [OSTI]

Quantum metrology studies the ultimate limit of precision in estimating a physical quantity if quantum strategies are exploited. Here we investigate the evolution of a two-level atom as a detector which interacts with a massless scalar field using the master equation approach for open quantum system. We employ local quantum estimation theory to estimate the Unruh temperature when probed by a uniformly accelerated detector in the Minkowski vacuum. In particular, we evaluate the Fisher information (FI) for population measurement, maximize its value over all possible detector preparations and evolution times, and compare its behavior with that of the quantum Fisher information (QFI). We find that the optimal precision of estimation is achieved when the detector evolves for a long enough time. Furthermore, we find that in this case the FI for population measurement is independent of initial preparations of the detector and is exactly equal to the QFI, which means that population measurement is optimal. This result demonstrates that the achievement of the ultimate bound of precision imposed by quantum mechanics is possible. Finally, we note that the same configuration is also available to the maximum of the QFI itself.

Zehua Tian; Jieci Wang; Heng Fan; Jiliang Jing

2015-01-27T23:59:59.000Z

463

Mechanical memory  

DOE Patents [OSTI]

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

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

2006-05-16T23:59:59.000Z

464

Mechanical memory  

DOE Patents [OSTI]

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

Gilkey, Jeffrey C. (Albuquerque, NM); Duesterhaus, Michelle A. (Albuquerque, NM); Peter, Frank J. (Albuquerque, NM); Renn, Rosemarie A. (Alburquerque, NM); Baker, Michael S. (Albuquerque, NM)

2006-08-15T23:59:59.000Z

465

Extended quantum color coding  

SciTech Connect (OSTI)

The quantum color coding scheme proposed by Korff and Kempe [e-print quant-ph/0405086] is easily extended so that the color coding quantum system is allowed to be entangled with an extra auxiliary quantum system. It is shown that in the extended scheme we need only {approx}2{radical}(N) quantum colors to order N objects in large N limit, whereas {approx}N/e quantum colors are required in the original nonextended version. The maximum success probability has asymptotics expressed by the Tracy-Widom distribution of the largest eigenvalue of a random Gaussian unitary ensemble (GUE) matrix.

Hayashi, A.; Hashimoto, T.; Horibe, M. [Department of Applied Physics, Fukui University, Fukui 910-8507 (Japan)

2005-01-01T23:59:59.000Z

466

Hierarchical quantum communication  

E-Print Network [OSTI]

A general approach to study the hierarchical quantum information splitting (HQIS) is proposed and the same is used to systematically investigate the possibility of realizing HQIS using different classes of 4-qubit entangled states that are not connected by SLOCC. Explicit examples of HQIS using 4-qubit cluster state and 4-qubit |\\Omega> state are provided. Further, the proposed HQIS scheme is generalized to introduce two new aspects of hierarchical quantum communication. To be precise, schemes of probabilistic hierarchical quantum information splitting and hierarchical quantum secret sharing are obtained by modifying the proposed HQIS scheme. A number of practical situations where hierarchical quantum communication would be of use are also presented.

Chitra Shukla; Anirban Pathak

2013-01-03T23:59:59.000Z

467

Quantum Physics and Nanotechnology  

E-Print Network [OSTI]

Experimental studies of infinite (unrestricted at least in one direction) quantum particle motion using probe nanotechnologies have revealed the necessity of revising previous concepts of their motion. Particularly, quantum particles transfer quantum motion nonlocality energy beside classical kinetic energy, in other words, they are in two different kinds of motion simultaneously. The quantum component of the motion energy may be quite considerable under certain circumstances. Some new effects were predicted and proved experimentally in terms of this phenomenon. A new prototype refrigerating device was tested, its principle of operation being based on the effect of transferring the quantum component of the motion energy.

Vladimir K. Nevolin

2011-06-06T23:59:59.000Z

468

Quantum dynamics in the thermodynamic limit  

SciTech Connect (OSTI)

The description of spontaneous symmetry breaking that underlies the connection between classically ordered objects in the thermodynamic limit and their individual quantum-mechanical building blocks is one of the cornerstones of modern condensed-matter theory and has found applications in many different areas of physics. The theory of spontaneous symmetry breaking, however, is inherently an equilibrium theory, which does not address the dynamics of quantum systems in the thermodynamic limit. Here, we will use the example of a particular antiferromagnetic model system to show that the presence of a so-called thin spectrum of collective excitations with vanishing energy - one of the well-known characteristic properties shared by all symmetry-breaking objects - can allow these objects to also spontaneously break time-translation symmetry in the thermodynamic limit. As a result, that limit is found to be able, not only to reduce quantum-mechanical equilibrium averages to their classical counterparts, but also to turn individual-state quantum dynamics into classical physics. In the process, we find that the dynamical description of spontaneous symmetry breaking can also be used to shed some light on the possible origins of Born's rule. We conclude by describing an experiment on a condensate of exciton polaritons which could potentially be used to experimentally test the proposed mechanism.

Wezel, Jasper van [Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge CB3 0HE (United Kingdom)

2008-08-01T23:59:59.000Z

469

On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase  

E-Print Network [OSTI]

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer (LMon) model and a mixed quantum-classical (MQC) model as representatives of the first family of methods, and centroid molecular dynamics (CMD) and thermostatted ring polymer molecular dynamics (TRPMD) as examples of the latter. We use as benchmarks D$_2$O doped with HOD and pure H$_2$O at three distinc...

Rossi, Mariana; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

2014-01-01T23:59:59.000Z

470

Quantumness To Survive In An Evolutionary Environment  

SciTech Connect (OSTI)

An outlined subquantum theory that might be considered a possible extension of Bohmian mechanics is further discussed. In this theory a fundamental physical system is modelled as a particle endowed with a methodological probabilistic classical Turing machine, which characterizes systems as data processing devices, making of information a crucial physical concept in the determination of the system dynamics. The main idea of this theory resides in proposing a Darwinian evolutionary mechanism - therefore based on natural selection - as the central element that would determine the emergence of quantum mechanics from an evolutionarily stable strategy (ESS) whose essentials are supposedly captured in three regulating principles. The Darwinian character of these regulating principles is explored.

Baladron, Carlos [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, 47071 Valladolid (Spain)

2011-03-28T23:59:59.000Z

471

Quantum Theory at the Crossroads: Reconsidering the 1927 Solvay Conference  

E-Print Network [OSTI]

We reconsider the crucial 1927 Solvay conference in the context of current research in the foundations of quantum theory. Contrary to folklore, the interpretation question was not settled at this conference and no consensus was reached; instead, a range of sharply conflicting views were presented and extensively discussed. Today, there is no longer an established or dominant interpretation of quantum theory, so it is important to re-evaluate the historical sources and keep the interpretation debate open. In this spirit, we provide a complete English translation of the original proceedings (lectures and discussions), and give background essays on the three main interpretations presented: de Broglie's pilot-wave theory, Born and Heisenberg's quantum mechanics, and Schroedinger's wave mechanics. We provide an extensive analysis of the lectures and discussions that took place, in the light of current debates about the meaning of quantum theory. The proceedings contain much unexpected material, including extensive discussions of de Broglie's pilot-wave theory (which de Broglie presented for a many-body system), and a "quantum mechanics" apparently lacking in wave function collapse or fundamental time evolution. We hope that the book will contribute to the ongoing revival of research in quantum foundations, as well as stimulate a reconsideration of the historical development of quantum physics. A more detailed description of the book may be found in the Preface. (Copyright by Cambridge University Press (ISBN: 9780521814218).)

Guido Bacciagaluppi; Antony Valentini

2009-10-24T23:59:59.000Z

472

Dark Energy from Quantum Uncertainty of Remote Clocks  

E-Print Network [OSTI]

The observed cosmic acceleration was attributed to a mysterious dark energy in the framework of classical general relativity. The dark energy behaves very similar with vacuum energy in quantum mechanics. However, once the quantum effects are seriously taken into account, it predicts a complete wrong result and leads to a severe fine-tuning. To solve the problem, the exact meaning of time in quantum mechanics is reexamined. We abandon the standard interpretation that time is a global parameter in quantum mechanics, replace it by a quantum dynamical variable playing the role of physical clock. We find that synchronization of two spatially separated clocks can not be precisely realized at quantum level. There is an intrinsic quantum uncertainty of remote simultaneity, which implies an apparent vacuum energy fluctuation and gives an observed dark energy density $\\rho_{de}=\\frac{6}{\\pi}L_{P}^{-2}L_{H}^{-2}$ at leading order, where $L_{P}$ and $L_{H}$ are the Planck and Hubble scale cutoffs. The fraction of the dark energy is given by $\\Omega_{de}=\\frac{2}{\\pi}$ at leading order approximation, which does not evolve with time, so it is "always" comparable to the critical density. This theory is consistent with current cosmic observations.

M. J. Luo

2014-03-03T23:59:59.000Z

473

Stochastic Quantum Trajectories without a Wave Function  

E-Print Network [OSTI]

After summarizing three versions of trajectory-based quantum mechanics, it is argued that only the original formulation due to Bohm, which uses the Schr\\"odinger wave function to guide the particles, can be readily extended to particles with spin. To extend the two wave function-free formulations, it is argued that necessarily particle trajectories not only determine location, but also spin. Since spin values are discrete, it is natural to revert to a variation of Bohm's pilot wave formulation due originally to Bell. It is shown that within this formulation with stochastic quantum trajectories, a wave function free formulation can be obtained.

Jeroen C. Vink

2015-03-16T23:59:59.000Z

474

Wave Packets Propagation in Quantum Gravity  

E-Print Network [OSTI]

Wave packet broadening in usual quantum mechanics is a consequence of dispersion behavior of the medium which the wave propagates in it. In this paper, we consider the problem of wave packet broadening in the framework of Generalized Uncertainty Principle(GUP) of quantum gravity. New dispersion relations are derived in the context of GUP and it has been shown that there exists a gravitational induced dispersion which leads to more broadening of the wave packets. As a result of these dispersion relations, a generalized Klein-Gordon equation is obtained and its interpretation is given.

Kourosh Nozari; S. H. Mehdipour

2005-07-03T23:59:59.000Z

475

Local models and EPR quantum correlations  

E-Print Network [OSTI]

A model for two entangled systems in an EPR setting is shown to reproduce the quantum-mechanical outcomes and expectation values. Each system is represented by a small sphere containing a point-like particle embedded in a field. A quantum state appears as an equivalence class of several possible particle-field configurations. Contrarily to Bell-type hidden variables models, the fields account for the non-commutative aspects of the measurements and deny the simultaneous reality of incompatible physical quantities, thereby allowing to escape EPR's ``completeness or locality'' dilemma.

A. Matzkin

2009-01-14T23:59:59.000Z

476

Adiabatic Quantum Transistors  

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

We describe a many-body quantum system that can be made to quantum compute by the adiabatic application of a large applied field to the system. Prior to the application of the field, quantum information is localized on one boundary of the device, and after the application of the field, this information propagates to the other side of the device, with a quantum circuit applied to the information. The applied circuit depends on the many-body Hamiltonian of the material, and the computation takes place in a degenerate ground space with symmetry-protected topological order. Such “adiabatic quantum transistors” are universal adiabatic quantum computing devices that have the added benefit of being modular. Here, we describe this model, provide arguments for why it is an efficient model of quantum computing, and examine these many-body systems in the presence of a noisy environment.

Bacon, Dave; Flammia, Steven T.; Crosswhite, Gregory M.

2013-06-01T23:59:59.000Z

477

Adiabatic topological quantum computing  

E-Print Network [OSTI]

Topological quantum computing promises error-resistant quantum computation without active error correction. However, there is a worry that during the process of executing quantum gates by braiding anyons around each other, extra anyonic excitations will be created that will disorder the encoded quantum information. Here we explore this question in detail by studying adiabatic code deformations on Hamiltonians based on topological codes, notably Kitaev's surface codes and the more recently discovered color codes. We develop protocols that enable universal quantum computing by adiabatic evolution in a way that keeps the energy gap of the system constant with respect to the computation size and introduces only simple local Hamiltonian interactions. This allows one to perform holonomic quantum computing with these topological quantum computing systems. The tools we develop allow one to go beyond numerical simulations and understand these processes analytically.

Chris Cesare; Andrew J. Landahl; Dave Bacon; Steven T. Flammia; Alice Neels

2014-06-10T23:59:59.000Z

478

Models of quantum turing machines.  

SciTech Connect (OSTI)

Quantum Turing machines are discussed and reviewed in this paper. Most of the paper is concerned with processes defined by a step operator T that is used to construct a Hamiltonian H according to Feynman's prescription. Differences between these models and the models of Deutsch are discussed and reviewed. It is emphasized that the models with H constructed from T include fully quantum mechanical processes that take computation basis states into linear superpositions of these states. The requirement that T be distinct path generating is reviewed. The advantage of this requirement is that Schr{umlt o}dinger evolution under H is one dimensional along distinct finite or infinite paths of nonoverlapping states in some basis B{sub C}. It is emphasized that B{sub C} can be arbitrarily complex with extreme entanglements between states of component systems. The new aspect of quantum Turing machines introduced here is the emphasis on the structure of graphs obtained when the states in the B{sub C} paths are expanded as linear superpositions of states in a reference basis such as the computation basis B{sub C}. Examples are discussed that illustrate the main points of the paper. For one example the graph structures of the paths in B{sub C} expanded as states in B{sub C} include finite stage binary trees and concatenated finite stage binary trees with or without terminal infinite binary trees. Other examples are discussed in which the graph structures correspond to interferometers and iterations of interferometers.

Benioff, P.; Physics

1998-01-01T23:59:59.000Z

479

Models of Quantum Turing machines  

E-Print Network [OSTI]

Quantum Turing machines are discussed and reviewed in this paper. Most of the paper is concerned with processes defined by a step operator $T$ that is used to construct a Hamiltonian $H$ according to Feynman's prescription. Differences between these models and the models of Deutsch are discussed and reviewed. It is emphasized that the models with $H$ constructed from $T$ include fully quantum mechanical processes that take computation basis states into linear superpositions of these states. The requirement that $T$ be distinct path generating is reviewed. The advantage of this requirement is that Schr\\"{o}dinger evolution under $H$ is one dimensional along distinct finite or infinite paths of nonoverlapping states in some basis $B_{T}$. It is emphasized that $B_{T}$ can be arbitrarily complex with extreme entanglements between states of component systems. The new aspect of quantum Turing machines introduced here is the emphasis on the structure of graphs obtained when the states in the $B_{T}$ paths are expanded as linear superpositions of states in a reference basis such as the computation basis $B_{C}$. Examples are discussed that illustrate the main points of the paper. For one example the graph structures of the paths in $B_{T}$ expanded as states in $B_{C}$ include finite stage binary trees and concatenated finite stage binary trees with or without terminal infinite binary trees. Other examples are discussed in which the graph structures correspond to interferometers and iterations of interferometers.

Paul Benioff

1997-08-28T23:59:59.000Z

480

Unsharp eigenvalues and quantum contextuality  

E-Print Network [OSTI]

The Kochen-Specker theorem, Bell inequalities, and several other tests that were designed to rule out hidden-variable theories, assume the existence of observables having infinitely sharp eigenvalues. A paradigmatic example is spin-1/2. It is measured with a Stern-Gerlach array whose outputs are divided into two classes, spin-up and spin-down, in correspondence to the two spots observed on a detection screen. The spot's finite size is attributed to imperfections of the measuring device. This assumption turns the experimental output into a dichotomic, discrete one, thereby allowing the assignment of each spot to an infinitely sharp eigenvalue. Alternatively, one can assume that the spot's finite size stems from eigenvalues spanning a continuous range. Can we disprove such an assumption? Can we rule out hidden-variable theories that reproduce quantum predictions by assuming that, e.g., the electron's magnetic moment is not exactly the same for all electrons? We address these questions by focusing on the Peres-Mermin version of the Bell-Kochen-Specker theorem. It is shown that the assumption of unsharp eigenvalues precludes ruling out non-contextual hidden-variable theories and hence quantum contextuality does not arise. Analogous results hold for Bell-like inequalities. This represents a new loophole that spoils several fundamental tests of quantum mechanics and issues the challenge to close it.

F. De Zela

2014-10-01T23:59:59.000Z

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481

Smooth horizons and quantum ripples  

E-Print Network [OSTI]

Black Holes are unique objects which allow for meaningful theoretical studies of strong gravity and even quantum gravity effects. An infalling and a distant observer would have very different views on the structure of the world. However, a careful analysis has shown that it entails no genuine contradictions for physics, and the paradigm of observer complementarity has been coined. Recently this picture was put into doubt. In particular, it was argued that in old Black Holes a firewall must form in order to protect the basic principles of quantum mechanics. This AMPS paradox has already been discussed in a vast number of papers with different attitudes and conclusions. Here we want to argue that a possible source of confusion is neglection of quantum gravity effects. Contrary to widespread perception, it does not necessarily mean that effective field theory is inapplicable in rather smooth neighbourhoods of large Black Hole horizons. The real offender might be an attempt to consistently use it over the huge distances from the near-horizon zone of old Black Holes to the early radiation. We give simple estimates to support this viewpoint and show how the Page time and (somewhat more speculative) scrambling time do appear.

Alexey Golovnev

2014-02-12T23:59:59.000Z

482

Quantum Geometry and Black Holes  

E-Print Network [OSTI]

We present an overall picture of the advances in the description of black hole physics from the perspective of loop quantum gravity. After an introduction that discusses the main conceptual issues we present some details about the classical and quantum geometry of isolated horizons and their quantum geometry and then use this scheme to give a natural definition of the entropy of black holes. The entropy computations can be neatly expressed in the form of combinatorial problems solvable with the help of methods based on number theory and the use of generating functions. The recovery of the Bekenstein-Hawking law and corrections to it is explained in some detail. After this, due attention is paid to the discussion of semiclassical issues. An important point in this respect is the proper interpretation of the horizon area as the energy that should appear in the statistical-mechanical treatment of the black hole model presented here. The chapter ends with a comparison between the microscopic and semiclassical app...

G., J Fernando Barbero

2015-01-01T23:59:59.000Z

483

Quantum Measurements: a modern view for quantum optics experimentalists  

E-Print Network [OSTI]

In these notes, based on lectures given as part of the Les Houches summer school on Quantum Optics and Nanophotonics in August, 2013, I have tried to give a brief survey of some important approaches and modern tendencies in quantum measurement. I wish it to be clear from the outset that I shy explicitly away from the "quantum measurement problem," and that the present treatment aims to elucidate the theory and practice of various ways in which measurements can, in light of quantum mechanics, be carried out; and various formalisms for describing them. While the treatment is by necessity largely theoretical, the emphasis is meant to be on an experimental "perspective" on measurement -- that is, to place the priority on the possibility of gaining information through some process, and then attempting to model that process mathematically and consider its ramifications, rather than stressing a particular mathematical definition as the {\\it sine qua non} of measurement. The textbook definition of measurement as being a particular set of mathematical operations carried out on particular sorts of operators has been so well drilled into us that many have the unfortunate tendency of saying "that experiment can't be described by projections onto the eigenstates of a Hermitian operator, so it is not really a measurement," when of course any practitioner of an experimental science such as physics should instead say "that experiment allowed us to measure something, and if the standard theory of measurement does not describe it, the standard theory of measurement is incomplete." Idealisations are important, but when the real world breaks the approximations made in the theory, it is the theory which must be fixed, and not the real world.

Aephraim M. Steinberg

2014-06-20T23:59:59.000Z

484

Hybrid Quantum Computation in Quantum Optics  

E-Print Network [OSTI]

We propose a hybrid quantum computing scheme where qubit degrees of freedom for computation are combined with quantum continuous variables for communication. In particular, universal two-qubit gates can be implemented deterministically through qubit-qubit communication, mediated by a continuous-variable bus mode ("qubus"), without direct interaction between the qubits and without any measurement of the qubus. The key ingredients are controlled rotations of the qubus and unconditional qubus displacements. The controlled rotations are realizable through typical atom-light interactions in quantum optics. For such interactions, our scheme is universal and works in any regime, including the limits of weak and strong nonlinearities.

P. van Loock; W. J. Munro; Kae Nemoto; T. P. Spiller; T. D. Ladd; Samuel L. Braunstein; G. J. Milburn

2007-01-11T23:59:59.000Z

485

Stochastic mechanism of color confinement V. Kuvshinov  

E-Print Network [OSTI]

Stochastic mechanism of color confinement V. Kuvshinov Joint Institute for Power and Nuclear, for example inside a hadron or deconfined QGP. QCD vacuum is the environment for color quantum particles whose into the pieces transformed under trivial and adjoint representations [4]. As is known due to Casimir scaling

Heller, Barbara

486

Computational mechanics  

SciTech Connect (OSTI)

The Computational Mechanics thrust area sponsors research into the underlying solid, structural and fluid mechanics and heat transfer necessary for the development of state-of-the-art general purpose computational software. The scale of computational capability spans office workstations, departmental computer servers, and Cray-class supercomputers. The DYNA, NIKE, and TOPAZ codes have achieved world fame through our broad collaborators program, in addition to their strong support of on-going Lawrence Livermore National Laboratory (LLNL) programs. Several tech