Powered by Deep Web Technologies
Note: This page contains sample records for the topic "theory dft quantum" 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.


1

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

2

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

3

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

4

MiniDFT  

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

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

5

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

6

Quantum Field Theory & Gravity  

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

Field Theory & Gravity Quantum Field Theory & Gravity Understanding discoveries at the Energy, Intensity, and Cosmic Frontiers Get Expertise Rajan Gupta (505) 667-7664 Email...

7

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

8

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 HOCl{sup ?} and HOH{sub 2}O complexes using various common approximate functionals, with and without this density correction. Commonly used approximations yield wrongly shaped surfaces and/or incorrect minima when calculated self consistently, while yielding almost identical shapes and minima when density corrected. This improvement is retained even in the presence of implicit solvent.

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

9

Quantum Theory of Economics  

E-Print Network [OSTI]

In the given work the first attempt to generalize quantum uncertainty relation on macro objects is made. Business company as one of economical process participants was chosen by the authors for this purpose. The analogies between quantum micro objects and the structures which from the first sight do not have anything in common with physics are given. The proof of generalized uncertainty relation is produced. With the help of generalized uncertainty relation the authors wanted to elaborate a new non-traditional approach to the description of companies' business activity and their developing and try to formulate some advice for them. Thus, our work makes the base of quantum theory of econimics

Vladimir I. Zverev; Alexander M. Tishin

2009-01-29T23:59:59.000Z

10

Time machines and quantum theory  

E-Print Network [OSTI]

There is a deep structural link between acausal spacetimes and quantum theory. As a consequence quantum theory may resolve some "paradoxes" of time travel. Conversely, non-time-orientable spacetimes naturally give rise to electric charges and spin half. If an explanation of quantum theory is possible, then general relativity with time travel could be it.

Mark J Hadley

2006-12-02T23:59:59.000Z

11

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

12

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

13

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

14

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 fr Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mlheim an der Ruhr (Germany)] [Max-Planck-Institut fr Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mlheim an der Ruhr (Germany)

2014-05-21T23:59:59.000Z

15

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.

16

Quantum proof systems and entanglement theory  

E-Print Network [OSTI]

Quantum complexity theory is important from the point of view of not only theory of computation but also quantum information theory. In particular, quantum multi-prover interactive proof systems are defined based on ...

Abolfathe Beikidezfuli, Salman

2009-01-01T23:59:59.000Z

17

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.

18

Quantum Field Theory in Graphene  

E-Print Network [OSTI]

This is a short non-technical introduction to applications of the Quantum Field Theory methods to graphene. We derive the Dirac model from the tight binding model and describe calculations of the polarization operator (conductivity). Later on, we use this quantity to describe the Quantum Hall Effect, light absorption by graphene, the Faraday effect, and the Casimir interaction.

I. V. Fialkovsky; D. V. Vassilevich

2011-11-18T23:59:59.000Z

19

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

20

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

Note: This page contains sample records for the topic "theory dft quantum" 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

Quantum theory of gravitational collapse (lecture notes on quantum conchology)  

E-Print Network [OSTI]

Preliminary version No.~2 of the lecture notes for the talk ``Quantum theory of gravitational collapse'' given at the 271. WE-Heraeus-Seminar ``Aspects of Quantum Gravity'' at Bad Honnef, 25 February--1 March 2002

Petr Hajicek

2002-04-15T23:59:59.000Z

22

Lessons in quantum gravity from quantum field theory  

SciTech Connect (OSTI)

This paper reviews advances in the understanding of quantum gravity based on field theory calculations in the AdS/CFT correspondence.

Berenstein, David [Department of Physics, University of California at Santa Barbara, CA 93106 (United States); Institute for Advanced Study, School of Natural Science, Princeton, NJ 08540 (United States)

2010-12-07T23:59:59.000Z

23

Quantum Field Theory & Gravity  

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 MayAtmosphericNuclear Security Administration the1 -the Mid-Infrared at 278, 298, and 323 K. |Quantum Field Theory & Gravity

24

Whiteheadian process and quantum theory  

SciTech Connect (OSTI)

There are deep similarities between Whitehead's idea of the process by which nature unfolds and the ideas of quantum theory. Whitehead says that the world is made of ''actual occasions'', each of which arises from potentialities created by prior actual occasions. These actual occasions are happenings modeled on experiential events, each of which comes into being and then perishes, only to be replaced by a successor. It is these experience-like happenings that are the basic realities of nature, according to Whitehead, not the persisting physical particles that Newtonian physics took be the basic entities. Similarly, Heisenberg says that what is really happening in a quantum process is the emergence of an actual from potentialities created by prior actualities. In the orthodox Copenhagen interpretation of quantum theory the actual things to which the theory refer are increments in ''our knowledge''. These increments are experiential events. The particles of classical physics lose their fundamental status: they dissolve into diffuse clouds of possibilities. At each stage of the unfolding of nature the complete cloud of possibilities acts like the potentiality for the occurrence of a next increment in knowledge, whose occurrence can radically change the cloud of possibilities/potentialities for the still-later increments in knowledge. The fundamental difference between these ideas about nature and the classical ideas that reigned from the time of Newton until this century concerns the status of the experiential aspects of nature. These are things such as thoughts, ideas, feelings, and sensations. They are distinguished from the physical aspects of nature, which are described in terms of quantities explicitly located in tiny regions of space and time. According to the ideas of classical physics the physical world is made up exclusively of things of this latter type, and the unfolding of the physical world is determined by causal connections involving only these things. Thus experiential-type things could be considered to influence the flow of physical events only insofar as they themselves were completely determined by physical things. In other words, experiential-type qualities. insofar as they could affect the flow of physical events, could--within the framework of classical physics--not be free: they must be completely determined by the physical aspects of nature that are, by themselves,sufficient to determine the flow of physical events.

Stapp, H.

1998-08-01T23:59:59.000Z

25

Quantum communication, reference frames and gauge theory  

E-Print Network [OSTI]

We consider quantum communication in the case that the communicating parties not only do not share a reference frame but use imperfect quantum communication channels, in that each channel applies some fixed but unknown unitary rotation to each qubit. We discuss similarities and differences between reference frames within that quantum communication model and gauge fields in gauge theory. We generalize the concept of refbits and analyze various quantum communication protocols within the communication model.

S. J. van Enk

2006-04-26T23:59:59.000Z

26

Metric perturbation theory of quantum dynamics  

E-Print Network [OSTI]

A theory of quantum dynamics based on a discrete structure underlying the space time manifold is developed for single particles. It is shown that at the micro domain the interaction of particles with the underlying discrete structure results in the quantum space time manifold. Regarding the resulting quantum space-time as perturbation from the Lorentz metric it is shown it is possible to discuss the dynamics of particles in the quantum domain.

Antony L Tambyrajah

2006-10-06T23:59:59.000Z

27

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

28

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

29

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 Krak??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

30

Quantum-classical correspondence in response theory  

E-Print Network [OSTI]

In this thesis, theoretical analysis of correspondence between classical and quantum dynamics is studied in the context of response theory. Thesis discusses the mathematical origin of time-divergence of classical response ...

Kryvohuz, Maksym

2008-01-01T23:59:59.000Z

31

Quantum feedback control and classical control theory  

SciTech Connect (OSTI)

We introduce and discuss the problem of quantum feedback control in the context of established formulations of classical control theory, examining conceptual analogies and essential differences. We describe the application of state-observer-based control laws, familiar in classical control theory, to quantum systems and apply our methods to the particular case of switching the state of a particle in a double-well potential. (c) 2000 The American Physical Society.

Doherty, Andrew C. [Department of Physics, University of Auckland, Private Bag 92019, Auckland, (New Zealand)] [Department of Physics, University of Auckland, Private Bag 92019, Auckland, (New Zealand); Habib, Salman [Theoretical Division, T-8, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)] [Theoretical Division, T-8, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Jacobs, Kurt [Theoretical Division, T-8, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)] [Theoretical Division, T-8, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Mabuchi, Hideo [Norman Bridge Laboratory of Physics 12-33, California Institute of Technology, Pasadena, California 91125 (United States)] [Norman Bridge Laboratory of Physics 12-33, California Institute of Technology, Pasadena, California 91125 (United States); Tan, Sze M. [Department of Physics, University of Auckland, Private Bag 92019, Auckland, (New Zealand)] [Department of Physics, University of Auckland, Private Bag 92019, Auckland, (New Zealand)

2000-07-01T23:59:59.000Z

32

Quantum theory from one global symmetry  

E-Print Network [OSTI]

It is shown that unitary quantum theory is not only consistent with but follows from decompositional equivalence: the principle that there is no preferred decomposition of the universe into systems, or alternatively, that there is no preferred quantum reference frame. Decompositional equivalence requires unitary quantum theory to be both observer- and scale-independent, requires time, "systems" and all classical information to be strictly observer-relative, and imposes an unavoidable free-energy cost on the acquisition of observational outcomes. This free energy cost of observation is characterized from first principles and shown to accord with known costs of information acquisition and storage by human observers.

Chris Fields

2014-06-17T23:59:59.000Z

33

Quantum simulation of quantum field theory using continuous variables  

E-Print Network [OSTI]

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

Kevin Marshall; Raphael Pooser; George Siopsis; Christian Weedbrook

2015-03-27T23:59:59.000Z

34

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

35

Risk, ambiguity and quantum decision theory  

E-Print Network [OSTI]

In the present article we use the quantum formalism to describe the effects of risk and ambiguity in decision theory. The main idea is that the probabilities in the classic theory of expected utility are estimated probabilities, and thus do not follow the classic laws of probability theory. In particular, we show that it is possible to use consistently the classic expected utility formula, where the probability associated to the events are computed with the equation of quantum interference. Thus we show that the correct utility of a lottery can be simply computed by adding to the classic expected utility a new corrective term, the uncertainty utility, directly connected with the quantum interference term.

Riccardo Franco

2007-11-06T23:59:59.000Z

36

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

37

Reasonable fermionic quantum information theories require relativity  

E-Print Network [OSTI]

We show that any abstract quantum information theory based on anticommuting operators must be supplemented by a superselection rule deeply rooted in relativity. While quantum information may be encoded in the Fock space generated by such operators, the unrestricted fermionic theory has a peculiar feature: Pairs of bipartition marginals of pure states need not have identical spectra. This leads to an ambiguous definition of the entropy of entanglement. We prove that this problem is removed by a superselection rule that arises from Lorentz invariance and no-signalling.

Nicolai Friis

2015-02-16T23:59:59.000Z

38

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

39

Algebras without Involution and Quantum Field Theories  

E-Print Network [OSTI]

Explicit realizations of quantum field theory (QFT) are admitted by a revision to the Wightman axioms for the vacuum expectation values (VEV) of fields. The technical development of QFT is expanded beyond positive functionals on *-algebras while the physically motivated properties: Poincare covariance; positive energy; microcausality; and a Hilbert space realization of states, are preserved.

Glenn Eric Johnson

2014-10-01T23:59:59.000Z

40

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

SciTech Connect (OSTI)

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

Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom [Department of Chemistry, University of Calgary, University Drive 2500, Calgary, Alberta T2N 1N4 (Canada)] [Department of Chemistry, University of Calgary, University Drive 2500, Calgary, Alberta T2N 1N4 (Canada)

2014-05-14T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

Natural Philosophy and Quantum Theory  

E-Print Network [OSTI]

We attempt to show how relationalism might help in understanding Bell's theorem. We also present an analogy with Darwinian evolution in order to pedagogically hint at how one might go about using a theory in which one does not even desire to explain correlations by invoking common causes.

Thomas Marlow

2006-08-22T23:59:59.000Z

42

From Entropic Dynamics to Quantum Theory  

SciTech Connect (OSTI)

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

Caticha, Ariel [Department of Physics, University at Albany-SUNY, Albany, NY 12222 (United States)

2009-12-08T23:59:59.000Z

43

No Drama Quantum Theory? A Review  

E-Print Network [OSTI]

Schr\\"{o}dinger (Nature, v.169, 538 (1952)) noted that the complex matter field in the Klein-Gordon equation can be made real by a gauge transform, although charged fields are believed to require complex functions. Surprisingly, the result can be extended to the Dirac equation: three complex components of the Dirac spinor function can be algebraically eliminated, and the remaining component can be made real by a gauge transform. Therefore, the Dirac equation is generally equivalent to one fourth-order partial differential equation for one real function (A. Akhmeteli, J. Math. Phys. v.52, 082303 (2011)). These results both belong in textbooks and can be used for development of new efficient methods of quantum chemistry. The matter field can be algebraically eliminated both in scalar electrodynamics and in spinor electrodynamics in a certain gauge. The resulting equations describe independent dynamics of the electromagnetic field, which permits mathematical simplification and can be useful for interpretation of quantum theory. For example, in the Bohm interpretation, the electromagnetic field can replace the wave function as the guiding field. It is also shown that for these equations, generalized Carleman embedding generates systems of linear equations in the Hilbert space, which look like second-quantized theories and are equivalent to the original nonlinear systems on the set of solutions of the latter. Thus, the relevant local realistic models can be embedded into quantum field theories. These models are equivalent to scalar electrodynamics and spinor electrodynamics, so they correctly describe a large body of experimental data. Although they may need some modifications for better agreement with experiments, they may be of great interest as "no drama quantum theories", as simple (in principle) as classical electrodynamics. Possible issues with the Bell theorem are discussed.

A. Akhmeteli

2011-11-20T23:59:59.000Z

44

The MSW Effect in Quantum Field Theory  

E-Print Network [OSTI]

We show in detail the general relationship between the Schr\\"{o}dinger equation approach to calculating the MSW effect and the quantum field theoretical S-matrix approach. We show the precise form a generic neutrino propagator must have to allow a physically meaningful ``oscillation probability'' to be decoupled from neutrino production fluxes and detection cross-sections, and explicitly list the conditions---not realized in cases of current experimental interest---in which the field theory approach would be useful.

Christian Y. Cardall; Daniel J. H. Chung

1999-04-12T23:59:59.000Z

45

Theory of Pseudomodes in Quantum Optical Processes  

E-Print Network [OSTI]

This paper deals with non-Markovian behaviour in atomic systems coupled to a structured reservoir of quantum EM field modes, with particular relevance to atoms interacting with the field in high Q cavities or photonic band gap materials. In cases such as the former, we show that the pseudo mode theory for single quantum reservoir excitations can be obtained by applying the Fano diagonalisation method to a system in which the atomic transitions are coupled to a discrete set of (cavity) quasimodes, which in turn are coupled to a continuum set of (external) quasimodes with slowly varying coupling constants and continuum mode density. Each pseudomode can be identified with a discrete quasimode, which gives structure to the actual reservoir of true modes via the expressions for the equivalent atom-true mode coupling constants. The quasimode theory enables cases of multiple excitation of the reservoir to now be treated via Markovian master equations for the atom-discrete quasimode system. Applications of the theory to one, two and many discrete quasimodes are made. For a simple photonic band gap model, where the reservoir structure is associated with the true mode density rather than the coupling constants, the single quantum excitation case appears to be equivalent to a case with two discrete quasimodes.

B. J. Dalton; S. M. Barnett; B. M. Garraway

2001-02-28T23:59:59.000Z

46

The general structure of quantum resource theories  

E-Print Network [OSTI]

In recent years it was recognized that properties of physical systems such as entanglement, athermality, and asymmetry, can be viewed as resources for important tasks in quantum information, thermodynamics, and other areas of physics. This recognition followed by the development of specific quantum resource theories (QRTs), such as entanglement theory, determining how quantum states that cannot be prepared under certain restrictions may be manipulated and used to circumvent the restrictions. Here we show that all such QRTs have a general structure, consisting of three components: free states, restricted/allowed set of operations, and resource states. We show that under a few physically motivated assumptions, a QRT is asymptotically reversible if its set of allowed operations is maximal; that is, if the allowed operations are the set of all operations that do not generate (asymptotically) a resource. In this case, the asymptotic conversion rate is given in terms of the regularized relative entropy of a resource which is the unique measure/quantifier of the resource in the asymptotic limit of many copies of the state. We also show that this measure equals the smoothed version of the logarithmic robustness of the resource.

Fernando G. S. L. Brando; Gilad Gour

2015-02-10T23:59:59.000Z

47

Scattering Theory for Open Quantum Systems  

E-Print Network [OSTI]

Quantum systems which interact with their environment are often modeled by maximal dissipative operators or so-called Pseudo-Hamiltonians. In this paper the scattering theory for such open systems is considered. First it is assumed that a single maximal dissipative operator $A_D$ in a Hilbert space $\\sH$ is used to describe an open quantum system. In this case the minimal self-adjoint dilation $\\widetilde K$ of $A_D$ can be regarded as the Hamiltonian of a closed system which contains the open system $\\{A_D,\\sH\\}$, but since $\\widetilde K$ is necessarily not semibounded from below, this model is difficult to interpret from a physical point of view. In the second part of the paper an open quantum system is modeled with a family $\\{A(\\mu)\\}$ of maximal dissipative operators depending on energy $\\mu$, and it is shown that the open system can be embedded into a closed system where the Hamiltonian is semibounded. Surprisingly it turns out that the corresponding scattering matrix can be completely recovered from scattering matrices of single Pseudo-Hamiltonians as in the first part of the paper. The general results are applied to a class of Sturm-Liouville operators arising in dissipative and quantum transmitting Schr\\"{o}dinger-Poisson systems.

J. Behrndt; M. M. Malamud; H. Neidhardt

2006-10-31T23:59:59.000Z

48

Algebraic quantum field theory in curved spacetimes  

E-Print Network [OSTI]

This article sets out the framework of algebraic quantum field theory in curved spacetimes, based on the idea of local covariance. In this framework, a quantum field theory is modelled by a functor from a category of spacetimes to a category of ($C^*$)-algebras obeying supplementary conditions. Among other things: (a) the key idea of relative Cauchy evolution is described in detail, and related to the stress-energy tensor; (b) a systematic "rigidity argument" is used to generalise results from flat to curved spacetimes; (c) a detailed discussion of the issue of selection of physical states is given, linking notions of stability at microscopic, mesoscopic and macroscopic scales; (d) the notion of subtheories and global gauge transformations are formalised; (e) it is shown that the general framework excludes the possibility of there being a single preferred state in each spacetime, if the choice of states is local and covariant. Many of the ideas are illustrated by the example of the free Klein-Gordon theory, which is given a new "universal definition".

Christopher J. Fewster; Rainer Verch

2015-04-02T23:59:59.000Z

49

Open quantum systems and Random Matrix Theory  

E-Print Network [OSTI]

A simple model for open quantum systems is analyzed with Random Matrix Theory. The system is coupled to the continuum in a minimal way. In this paper we see the effect of opening the system on the level statistics, in particular the $\\Delta_3(L)$ statistic, width distribution and level spacing are examined as a function of the strength of this coupling. A super-radiant transition is observed, and it is seen that as it is formed, the level spacing and $\\Delta_3(L)$ statistic exhibit the signatures of missed levels.

Declan Mulhall

2015-01-09T23:59:59.000Z

50

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

51

Quantum decoherence in the theory of open systems  

E-Print Network [OSTI]

In the framework of the Lindblad theory for open quantum systems, we determine the degree of quantum decoherence of a harmonic oscillator interacting with a thermal bath. It is found that the system manifests a quantum decoherence which is more and more significant in time. We calculate also the decoherence time scale and analyze the transition from quantum to classical behaviour of the considered system.

A. Isar

2007-04-25T23:59:59.000Z

52

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

53

Quantum Mind from a Classical Field Theory of the Brain  

E-Print Network [OSTI]

We suggest that, with regard to a theory of quantum mind, brain processes can be described by a classical, dissipative, non-abelian gauge theory. In fact, such a theory has a hidden quantum nature due to its non-abelian character, which is revealed through dissipation, when the theory reduces to a quantum vacuum, where temperatures are of the order of absolute zero, and coherence of quantum states is preserved. We consider in particular the case of pure SU(2) gauge theory with a special anzatz for the gauge field, which breaks Lorentz invariance. In the ansatz, a contraction mapping plays the role of dissipation. In the limit of maximal dissipation, which corresponds to the attractive fixed point of the contraction mapping, the gauge fields reduce, up to constant factors, to the Pauli quantum gates for one-qubit states. Then tubuline-qubits can be processed in the quantum vacuum of the classical field theory of the brain, where decoherence is avoided due to the extremely low temperature. Finally, we interpret the classical SU(2) dissipative gauge theory as the quantum metalanguage (relative to the quantum logic of qubits), which holds the non-algorithmic aspect of the mind.

Paola Zizzi

2011-04-13T23:59:59.000Z

54

Operational quantum theory without predefined time  

E-Print Network [OSTI]

The current operational formulation of quantum theory is based on the concept of operation with an input and an output system, which assumes a prior notion of time and is asymmetric under time reversal. But in certain contexts, such as those involving gravity, time is expected to be dynamical and not predefined. Here, we propose an operational formulation of quantum theory without any predefined notion of time. It is based on a generalization of the concept of operation motivated by an epistemic approach: an operation is a description of knowledge about the events in a given region, which can be updated conditionally on information obtained from that region. Each such region has a set of boundary systems, which by definition provide the sole means of information exchange between the events in the region and the events in other regions. Separate operations can be connected in networks through their boundary systems with no directionality assumed for the connections, which generalizes the standard circuit picture. The events associated with an operation are described by positive semidefinite operators on the Hilbert spaces of the boundary systems, while the connections between regions are described by entangled states that encode a nontrivial physical symmetry. A simple rule provides the joint probabilities for the events in a network of operations. We discuss how it may be possible to understand the emergence of a causal structure from properties of the operators on the boundaries of compact space-time regions. The framework allows for indefinite causal order, timelike loops, and other acausal structures. As part of this work, we obtain a generalization of Wigner's theorem, which is based on the preservation of probabilities of actual events and thus puts the concept of time reversal symmetry on operational grounds. It contains the possibility for a new class of symmetry transformations.

Ognyan Oreshkov; Nicolas J. Cerf

2014-12-25T23:59:59.000Z

55

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

56

Effective Theories of Coupled Classical and Quantum Variables  

E-Print Network [OSTI]

We address the issue of coupling variables which are essentially classical to variables that are quantum. Two approaches are discussed. In the first (based on collaborative work with L.Di\\'osi), continuous quantum measurement theory is used to construct a phenomenological description of the interaction of a quasiclassical variable $X$ with a quantum variable $x$, where the quasiclassical nature of $X$ is assumed to have come about as a result of decoherence. The state of the quantum subsystem evolves according to the stochastic non-linear Schr\\"odinger equation of a continuously measured system, and the classical system couples to a stochastic c-number $\\x (t)$ representing the imprecisely measured value of $x$. The theory gives intuitively sensible results even when the quantum system starts out in a superposition of well-separated localized states. The second approach involves a derivation of an effective theory from the underlying quantum theory of the combined quasiclassical--quantum system, and uses the decoherent histories approach to quantum theory.

J. J. Halliwell

1998-08-26T23:59:59.000Z

57

Lorentz symmetry breaking as a quantum field theory regulator  

SciTech Connect (OSTI)

Perturbative expansions of quantum field theories typically lead to ultraviolet (short-distance) divergences requiring regularization and renormalization. Many different regularization techniques have been developed over the years, but most regularizations require severe mutilation of the logical foundations of the theory. In contrast, breaking Lorentz invariance, while it is certainly a radical step, at least does not damage the logical foundations of the theory. I shall explore the features of a Lorentz symmetry breaking regulator in a simple polynomial scalar field theory and discuss its implications. In particular, I shall quantify just 'how much' Lorentz symmetry breaking is required to fully regulate the quantum theory and render it finite. This scalar field theory provides a simple way of understanding many of the key features of Horava's recent article [Phys. Rev. D 79, 084008 (2009)] on 3+1 dimensional quantum gravity.

Visser, Matt [School of Mathematics, Statistics, and Operations Research, Victoria University of Wellington, Wellington 6140 (New Zealand)

2009-07-15T23:59:59.000Z

58

Completely Reducible maps in Quantum Information Theory  

E-Print Network [OSTI]

In order to compute the Schmidt decomposition of $A\\in M_k\\otimes M_m$, we must consider an associated self-adjoint map. Here, we show that if $A$ is positive under partial transposition (PPT) or symmetric with positive coefficients (SPC) or invariant under realignment then its associated self-adjoint map is completely reducible. We give applications of this fact in Quantum Information Theory. We recover some theorems recently proved for PPT and SPC matrices and we prove these theorems for matrices invariant under realignment using theorems of Perron-Frobenius theory. We also provide a new proof of the fact that if $\\mathbb{C}^{k}$ contains $k$ mutually unbiased bases then $\\mathbb{C}^{k}$ contains $k+1$. We search for other types of matrices that could have the same property. We consider a group of linear transformations acting on $M_k\\otimes M_k$, which contains the partial transpositions and the realignment map. For each element of this group, we consider the set of matrices in $M_k\\otimes M_k\\simeq M_{k^2}$ that are positive and remain positive, or invariant, under the action of this element. Within this family of sets, we have the set of PPT matrices, the set of SPC matrices and the set of matrices invariant under realignment. We show that these three sets are the only sets of this family such that the associated self-adjoint map of each matrix is completely reducible. We also show that every matrix invariant under realignment is PPT in $M_2\\otimes M_2$ and we present a counterexample in $M_k\\otimes M_k$, $k\\geq 3$.

Daniel Cariello

2015-02-18T23:59:59.000Z

59

Completely Reducible maps in Quantum Information Theory  

E-Print Network [OSTI]

In order to compute the Schmidt decomposition of $A\\in M_k\\otimes M_m$, we must consider an associated self-adjoint map. Here, we show that if $A$ is positive under partial transposition (PPT) or symmetric with positive coefficients (SPC) or invariant under realignment then its associated self-adjoint map is completely reducible. We give applications of this fact in Quantum Information Theory. We recover some theorems recently proved for PPT and SPC matrices and we prove these theorems for matrices invariant under realignment using theorems of Perron-Frobenius theory. One consequence of these theorems is the fact that if $\\mathbb{C}^{k}$ contains $k$ mutually unbiased bases then $\\mathbb{C}^{k}$ contains $k+1$. We search for other types of matrices that could have the same property. We consider a group of linear transformations acting on $M_k\\otimes M_k$, which contains the partial transpositions and the realignment map. For each element of this group, we consider the set of matrices in $M_k\\otimes M_k\\simeq M_{k^2}$ that are positive and remain positive, or invariant, under the action of this element. Within this family of sets, we have the set of PPT matrices, the set of SPC matrices and the set of matrices invariant under realignment. We show that these three sets are the only sets of this family such that the associated self-adjoint map of each matrix is completely reducible. We also show that every matrix invariant under realignment is PPT in $M_2\\otimes M_2$ and we present a counterexample in $M_k\\otimes M_k$, $k\\geq 3$.

Daniel Cariello

2014-12-12T23:59:59.000Z

60

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 "theory dft quantum" 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

Two quantum effects in the theory of gravitation  

E-Print Network [OSTI]

We will discuss two methods by which the formalism of quantum field theory can be included in calculating the physical effects of gravitation. In the first of these, the consequences of treating general relativity as an ...

Robinson, Sean Patrick, 1977-

2005-01-01T23:59:59.000Z

62

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

63

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) j = (, j/c). For a point particle of charge e, the charge density is = e

Murayama, Hitoshi

64

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) j = (, j/c). For a point particle of charge e, the charge density is = e

Murayama, Hitoshi

65

The Physical Renormalization of Quantum Field Theories  

SciTech Connect (OSTI)

The profound revolutions in particle physics likely to emerge from current and future experiments motivates an improved understanding of the precise predictions of the Standard Model and new physics models. Higher order predictions in quantum field theories inevitably requires the renormalization procedure, which makes sensible predictions out of the naively divergent results of perturbation theory. Thus, a robust understanding of renormalization is crucial for identifying and interpreting the possible discovery of new physics. The results of this thesis represent a broad set of investigations in to the nature of renormalization. The author begins by motivating a more physical approach to renormalization based on gauge-invariant Green's functions. The resulting effective charges are first applied to gauge coupling unification. This approach provides an elegant formalism for understanding all threshold corrections, and the gauge couplings unify in a more physical manner compared to the usual methods. Next, the gauge-invariant three-gluon vertex is studied in detail, revealing an interesting and rich structure. The effective coupling for the three-gluon vertex, {alpha}(k{sub 1}{sup 2}, k{sub 2}{sup 2}, k{sub 3}{sup 2}), depends on three momentum scales and gives rise to an effective scale Q{sub eff}{sup 2}(k{sub 1}{sup 2}, k{sub 2}{sup 2}, k{sub 3}{sup 2}) which governs the (sometimes surprising) behavior of the vertex. The effects of nonzero internal masses are important and have a complicated threshold and pseudo-threshold structure. The pinch-technique effective charge is also calculated to two-loops and several applications are discussed. The Higgs boson mass in Split Supersymmetry is calculated to two-loops, including all one-loop threshold effects, leading to a downward shift in the Higgs mass of a few GeV. Finally, the author discusses some ideas regarding the overall structure of perturbation theory. This thesis lays the foundation for a comprehensive multi-scale analytic renormalization scheme based on gauge-invariant Green's functions, in which the scale ambiguity problem is reduced since physical kinematic invariants determine the arguments of the couplings.

Binger, Michael William.; /Stanford U., Phys. Dept. /SLAC

2007-02-20T23:59:59.000Z

66

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

67

The Quantum Theory of Optical Communications  

E-Print Network [OSTI]

Communication theory applied to lightwave channels is ordinarily carried out using the semiclassical theory of photodetection. Recent development of nonclassical light sources-whose photodetection statistics require the ...

Shapiro, Jeffrey H.

68

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

69

REALITY AND GEOMETRY OF STATES AND OBSERVABLES IN QUANTUM THEORY  

E-Print Network [OSTI]

The determination of the quantum state of a single system by protective observation is used to justify operationally a formulation of quantum theory on the quantum state space (projective Hilbert space) $\\cal P$. Protective observation is extended to a more general quantum theory in which the Schrodinger evolution is generalized so that it preserves the symplectic structure but not necessarily the metric in $\\cal P$. The relevance of this more general evolution to the apparant collapse of the state vector during the usual measurement, and its possible connection to gravity is suggested. Some criticisms of protective observation are answered. A comparison is made between the determination of quantum states using the geometry of $\\cal P$ by protective measurements, via a reconstruction theorem, and the determination of space-time points by means of the space-time geometry, via Einstein's hole argument. It is argued that a protective measurement may not determine a time average.

J. Anandan

1995-05-10T23:59:59.000Z

70

Quantum and semiclassical theories of chemical reaction rates  

SciTech Connect (OSTI)

A rigorous quantum mechanical theory (and a semiclassical approximation thereto) is described for calculating chemical reaction rates ``directly``, i.e., without having to solve the complete state-to-state reactive scattering problem. The approach has many vestiges of transition state theory, for which it may be thought of as the rigorous generalization.

Miller, W.H. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley National Lab., CA (United States). Chemical Sciences Div.

1995-09-01T23:59:59.000Z

71

Maps for general open quantum systems and a theory of linear quantum error correction  

E-Print Network [OSTI]

We show that quantum subdynamics of an open quantum system can always be described by a Hermitian map, irrespective of the form of the initial total system state. Since the theory of quantum error correction was developed based on the assumption of completely positive (CP) maps, we present a generalized theory of linear quantum error correction, which applies to any linear map describing the open system evolution. In the physically relevant setting of Hermitian maps, we show that the CP-map based version of quantum error correction theory applies without modifications. However, we show that a more general scenario is also possible, where the recovery map is Hermitian but not CP. Since non-CP maps have non-positive matrices in their range, we provide a geometric characterization of the positivity domain of general linear maps. In particular, we show that this domain is convex, and that this implies a simple algorithm for finding its boundary.

A. Shabani; D. A. Lidar

2009-02-14T23:59:59.000Z

72

Theory of Quantum Oscillations in Cuprate Superconductors  

E-Print Network [OSTI]

Cuprate Superconductors . . . . . . . . . . . . . . . . . .J. Schried?er. Theory of superconductivity. Phys. Rev. , [Tinkham. Introduction to Superconductivity. Dover, New York,

Eun, Jonghyoun

2012-01-01T23:59:59.000Z

73

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

74

Theory of an optomechanical quantum heat engine  

E-Print Network [OSTI]

Coherent interconversion between optical and mechanical excitations in an optomechanical cavity can be used to engineer a quantum heat engine. This heat engine is based on an Otto cycle between a cold photonic reservoir and a hot phononic reservoir [Phys. Rev. Lett. 112, 150602 (2014)]. Building on our previous work, we (i) develop a detailed theoretical analysis of the work and the efficiency of the engine, and (ii) perform an investigation of the quantum thermodynamics underlying this scheme. In particular, we analyze the thermodynamic performance in both the dressed polariton picture and the original bare photon and phonon picture. Finally, (iii) a numerical simulation is performed to derive the full evolution of the quantum optomechanical system during the Otto cycle, by taking into account all relevant sources of noise.

Keye Zhang; Francesco Bariani; Pierre Meystre

2014-08-13T23:59:59.000Z

75

Theory of a quantum noncanonical field in curved spacetimes  

SciTech Connect (OSTI)

Much attention has been recently devoted to the possibility that quantum gravity effects could lead to departures from special relativity in the form of a deformed Poincare algebra. These proposals go generically under the name of doubly or deformed special relativity (DSR). In this article we further explore a recently proposed class of quantum field theories, involving noncanonically commuting complex scalar fields, which have been shown to entail a DSR-like symmetry. An open issue for such theories is whether the DSR-like symmetry has to be taken as a physically relevant symmetry, or if in fact the 'true' symmetries of the theory are just rotations and translations while boost invariance has to be considered broken. Here we analyze this issue by extending the known results to curved spacetime under both of the previous assumptions. We show that if the symmetry of the free theory is taken to be a DSR-like realization of the Poincare symmetry, then it is not possible to render such a symmetry a gauge symmetry of the curved physical spacetime. However, it is possible to introduce an auxiliary spacetime which allows one to describe the theory as a standard quantum field theory in curved spacetime. Alternatively, taking the point of view that the noncanonical commutation of the fields actually implies a breakdown of boost invariance, the physical spacetime manifold has to be foliated in surfaces of simultaneity, and the field theory can be coupled to gravity by making use of the Arnowitt-Deser-Misner prescription.

Indurain, Javier; Liberati, Stefano [Departamento de Fisica Teorica, Universidad de Zaragoza, Zaragoza 50009 (Spain); SISSA, Via Beirut 2-4, 34151 Trieste (Italy) and INFN sezione di Trieste (Italy)

2009-08-15T23:59:59.000Z

76

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

77

Quantum theory of nonequilibrium processes, 1  

SciTech Connect (OSTI)

Green's function techniques for studying nonequilibrium quantum processes are discussed. Perturbation expansions and Green's function equations of motion are developed for noncorrelated and correlated initial states of a system. A transition, from the Kadanoff-Baym Green's function equations of motion to the Boltzmann equation, and specifications of the respective limit, are examined in detail.

Danielewicz, P.

1984-02-01T23:59:59.000Z

78

Comments on Cahill's Quantum Foam Inflow Theory of Gravity  

E-Print Network [OSTI]

We reveal an underlying flaw in Reginald T. Cahill's recently promoted quantum foam inflow theory of gravity. It appears to arise from a confusion of the idea of the Galilean invariance of the acceleration of an individual flow with what is obtained as an acceleration when a homogeneous flow is superposed with an inhomogeneous flow. We also point out that the General Relativistic covering theory he creates by substituting a generalized Painleve-Gullstrand metric into Einstein's field equations leads to absurd results.

T. D. Martin

2004-07-20T23:59:59.000Z

79

Quantum critical benchmark for density functional theory  

E-Print Network [OSTI]

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value. Highly accurate energy components and potentials of Kohn-Sham density functional theory are given, as well as a useful parametrization of the critical density. The challenges for density functional approximations and the strength of correlation are also discussed.

Paul E. Grabowski; Kieron Burke

2014-08-09T23:59:59.000Z

80

Localization and diffusion in polymer quantum field theory  

E-Print Network [OSTI]

Polymer quantization is a non-standard approach to quantizing a classical system inspired by background independent approaches to quantum gravity such as loop quantum gravity. When applied to field theory it introduces a characteristic polymer scale at the level of the fields classical configuration space. Compared with models with space-time discreteness or non-commutativity this is an alternative way in which a characteristic scale can be introduced in a field theoretic context. Motivated by this comparison we study here localization and diffusion properties associated with polymer field observables and dispersion relation in order to shed some light on the novel physical features introduced by polymer quantization. While localization processes seems to be only mildly affected by polymer effects, we find that polymer diffusion differs significantly from the "dimensional reduction" picture emerging in other Planck-scale models beyond local quantum field theory.

Michele Arzano; Marco Letizia

2014-08-13T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

Tensor networks for Lattice Gauge Theories and Atomic Quantum Simulation  

E-Print Network [OSTI]

We show that gauge invariant quantum link models, Abelian and non-Abelian, can be exactly described in terms of tensor networks states. Quantum link models represent an ideal bridge between high-energy to cold atom physics, as they can be used in cold-atoms in optical lattices to study lattice gauge theories. In this framework, we characterize the phase diagram of a (1+1)-d quantum link version of the Schwinger model in an external classical background electric field: the quantum phase transition from a charge and parity ordered phase with non-zero electric flux to a disordered one with a net zero electric flux configuration is described by the Ising universality class.

E. Rico; T. Pichler; M. Dalmonte; P. Zoller; S. Montangero

2014-06-07T23:59:59.000Z

82

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations  

SciTech Connect (OSTI)

We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+?), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, ?, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.

Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S., E-mail: thygesen@fysik.dtu.dk [Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby (Denmark); Strange, Mikkel; Solomon, Gemma C. [Nano-Science Center and Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen (Denmark)] [Nano-Science Center and Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen (Denmark)

2013-11-14T23:59:59.000Z

83

Foundations for proper-time relativistic quantum theory  

E-Print Network [OSTI]

This paper is a progress report on the foundations for the canonical proper-time approach to relativistic quantum theory. We first review the the standard square-root equation of relativistic quantum theory, followed by a review of the Dirac equation, providing new insights into the physical properties of both. We then introduce the canonical proper-time theory. For completeness, we give a brief outline of the canonical proper-time approach to electrodynamics and mechanics, and then introduce the canonical proper-time approach to relativistic quantum theory. This theory leads to three new relativistic wave equations. In each case, the canonical generator of proper-time translations is strictly positive definite, so that it represents a particle. We show that the canonical proper-time extension of the Dirac equation for Hydrogen gives results that are consistently closer to the experimental data, when compared to the Dirac equation. However, these results are not sufficient to account for either the Lamb shift or the anomalous magnetic moment.

Tepper L. Gill; Trey Morris; Stewart K. Kurtz

2015-03-06T23:59:59.000Z

84

Quantum field theory on a growing lattice  

E-Print Network [OSTI]

We construct the classical and canonically quantized theories of a massless scalar field on a background lattice in which the number of points--and hence the number of modes--may grow in time. To obtain a well-defined theory certain restrictions must be imposed on the lattice. Growth-induced particle creation is studied in a two-dimensional example. The results suggest that local mode birth of this sort injects too much energy into the vacuum to be a viable model of cosmological mode birth.

Brendan Z. Foster; Ted Jacobson

2004-08-06T23:59:59.000Z

85

De Sitter Space, Interacting Quantum Field Theory And Alpha Vacua  

E-Print Network [OSTI]

Inspired by recent evidence for a positive cosmological constant, this thesis considers some of the implications of trying to incorporate approximately seventy percent of the universe, namely dark energy, consistently into quantum field theory on a curved background. Such considerations may have implications for inflation, the understanding of dark energy at the present time and finally the challenging topic of trying to incorporate a positive cosmological constant into string theory. We will mainly examine various aspects of the one parameter family of de Sitter invariant statesthe so called ?-vacua. On the phenomenological side, not only could such states provide a window into trans-planckian physics through their imprint on the cosmological microwave background (CMB), but they may also be a source of ultra-high energy cosmic rays (UHECR) at the present time. From a purely theoretical perspective, formulating interacting quantum field theory in these states is a challenging problem whic...

Goldstein, K

2005-01-01T23:59:59.000Z

86

Negative-frequency modes in quantum field theory  

E-Print Network [OSTI]

We consider a departure from standard quantum field theory, constructed so as to permit momentum eigenstates of both positive and negative energy. The resulting theory is intriguing because it brings about the cancellation of leading ultra-violet divergences and the absence of a zero-point energy. The theory gives rise to tree-level source-to-source transition amplitudes that are manifestly causal and consistent with standard S-matrix elements. It also leads to the usual result for the oblique corrections to the standard electroweak theory. Remarkably, the latter agreement relies on the breakdown of naive perturbation theory due to resonance effects. It remains to be shown that there are no problems with perturbative unitarity.

Dickinson, Robert; Millington, Peter

2015-01-01T23:59:59.000Z

87

Negative-frequency modes in quantum field theory  

E-Print Network [OSTI]

We consider a departure from standard quantum field theory, constructed so as to permit momentum eigenstates of both positive and negative energy. The resulting theory is intriguing because it brings about the cancellation of leading ultra-violet divergences and the absence of a zero-point energy. The theory gives rise to tree-level source-to-source transition amplitudes that are manifestly causal and consistent with standard S-matrix elements. It also leads to the usual result for the oblique corrections to the standard electroweak theory. Remarkably, the latter agreement relies on the breakdown of naive perturbation theory due to resonance effects. It remains to be shown that there are no problems with perturbative unitarity.

Robert Dickinson; Jeff Forshaw; Peter Millington

2015-03-06T23:59:59.000Z

88

Mirror-induced decoherence in hybrid quantum-classical theory  

E-Print Network [OSTI]

We re-analyse the optomechanical interferometer experiment proposed by Marshall, Simon, Penrose and Bouwmeester with the help of a recently developed quantum-classical hybrid theory. This leads to an alternative evaluation of the mirror induced decoherence. Surprisingly, we find that it behaves essentially in the same way for suitable initial conditions and experimentally relevant parameters, no matter whether the mirror is considered a classical or quantum mechanical object. We discuss the parameter ranges where this result holds and possible implications for a test of spontaneous collapse models, for which this experiment has been designed.

Aniello Lampo; Lorenzo Fratino; Hans-Thomas Elze

2014-10-16T23:59:59.000Z

89

Nonlocal microscopic theory of quantum friction between parallel metallic slabs  

SciTech Connect (OSTI)

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

Despoja, Vito [Donostia International Physics Center (DIPC), P. Manuel de Lardizabal, E-20018 San Sebastian, Basque Country (Spain); Department of Physics, University of Zagreb, Bijenicka 32, HR-10000 Zagreb (Croatia); Departamento de Fisica de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Ciencias Quimicas, Universidad del Pais Vasco UPV/EHU, Apto. 1072, E-20080 San Sebastian, Basque Country (Spain); Echenique, Pedro M. [Donostia International Physics Center (DIPC), P. Manuel de Lardizabal, E-20018 San Sebastian, Basque Country (Spain); Departamento de Fisica de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Ciencias Quimicas, Universidad del Pais Vasco UPV/EHU, Apto. 1072, E-20080 San Sebastian, Basque Country (Spain); Sunjic, Marijan [Donostia International Physics Center (DIPC), P. Manuel de Lardizabal, E-20018 San Sebastian, Basque Country (Spain); Department of Physics, University of Zagreb, Bijenicka 32, HR-10000 Zagreb (Croatia)

2011-05-15T23:59:59.000Z

90

Quantum tomography meets dynamical systems and bifurcations theory  

SciTech Connect (OSTI)

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

Goyeneche, D., E-mail: dardo.goyeneche@cefop.udec.cl [Departamento de Fisca, Universidad de Concepcin, Casilla 160-C, Concepcin, Chile and Center for Optics and Photonics, Universidad de Concepcin, Casilla 4012, Concepcin (Chile); Torre, A. C. de la [Departamento de Fsica, Universidad Nacional de Mar del Plata, IFIMAR-CONICET, Dean Funes 3350, 7600 Mar del Plata (Argentina)

2014-06-15T23:59:59.000Z

91

Categorical Operator Algebraic Foundations of Relational Quantum Theory  

E-Print Network [OSTI]

We provide an algebraic formulation of C.Rovelli's relational quantum theory that is based on suitable notions of "non-commutative" higher operator categories, originally developed in the study of categorical non-commutative geometry. As a way to implement C.Rovelli's original intuition on the relational origin of space-time, in the context of our proposed algebraic approach to quantum gravity via Tomita-Takesaki modular theory, we tentatively suggest to use this categorical formalism in order to spectrally reconstruct non-commutative relational space-time geometries from categories of correlation bimodules between operator algebras of observables. Parts of this work are joint collaborations with: Dr.Roberto Conti (Sapienza Universita' di Roma), Assoc.Prof.Wicharn Lewkeeratiyutkul (Chulalongkorn University, Bangkok), Dr.Rachel Dawe Martins (Istituto Superior Tecnico, Lisboa), Dr.Matti Raasakka (Paris 13 University), Dr.Noppakhun Suthichitranont.

Paolo Bertozzini

2014-12-23T23:59:59.000Z

92

Loop Quantum Theory Applied to Biology and Nonlinear Whole Biology  

E-Print Network [OSTI]

The loop quantum theory, which constitutes a very small discontinuous space, as new method is applied to biology. The model of protein folding and lungs is proposed. In the model, some known results are used, and four approximate conclusions are obtained: their structures are quantized, their space regions are finite, various singularities correspond to folding and crossed points, and different types of catastrophe exist. Further, based on the inseparability and correlativity of the biological systems, the nonlinear whole biology is proposed, and four basic hypotheses are formed. It may unify reductionism and holism, structuralism and functionalism. Finally, the medical meaning of the theory is discussed briefly.

Yi-Fang Chang

2008-01-02T23:59:59.000Z

93

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

94

Test Functions Space in Noncommutative Quantum Field Theory  

E-Print Network [OSTI]

It is proven that the $\\star$-product of field operators implies that the space of test functions in the Wightman approach to noncommutative quantum field theory is one of the Gel'fand-Shilov spaces $S^{\\beta}$ with $\\beta test functions smears the noncommutative Wightman functions, which are in this case generalized distributions, sometimes called hyperfunctions. The existence and determination of the class of the test function spaces in NC QFT is important for any rigorous treatment in the Wightman approach.

M. Chaichian; M. Mnatsakanova; A. Tureanu; Yu. Vernov

2008-07-26T23:59:59.000Z

95

Purity of states in the theory of open quantum systems  

E-Print Network [OSTI]

The condition of purity of states for a damped harmonic oscillator is considered in the framework of Lindblad theory for open quantum systems. For a special choice of the environment coefficients, the correlated coherent states are shown to be the only states which remain pure all the time during the evolution of the considered system. These states are also the most stable under evolution in the presence of the environment.

A. Isar

2006-04-28T23:59:59.000Z

96

Violation of no signaling in higher order quantum measure theories  

E-Print Network [OSTI]

More general probability sum-rules for describing interference than found in quantum mechanics (QM) were formulated by Sorkin in a hierarchy of such rules. The additivity of classical measure theory corresponds to the second sum-rule. QM violates this rule, but satisfies the third and higher sum-rules. This evokes the question of whether there are physical principles that forbid their violation. We show that under certain assumptions, violation of higher sum-rules allows for superluminal signaling.

Karthik S. Joshi; R. Srikanth; Urbasi Sinha

2013-08-28T23:59:59.000Z

97

A New Look at the Position Operator in Quantum Theory  

E-Print Network [OSTI]

The postulate that coordinate and momentum representations are related to each other by the Fourier transform has been accepted from the beginning of quantum theory by analogy with classical electrodynamics. As a consequence, an inevitable effect in standard theory is the wave packet spreading (WPS) of the photon coordinate wave function in directions perpendicular to the photon momentum. This leads to the following paradoxes: if the major part of photons emitted by stars are in wave packet states (what is the most probable scenario) then we should see not separate stars but only an almost continuous background from all stars; no anisotropy of the CMB radiation should be observable; data on gamma-ray bursts, signals from directional radio antennas (in particular, in experiments on Shapiro delay) and signals from pulsars show no signs of WPS. In addition, a problem arises why there are no signs of WPS for protons in the LHC ring. We argue that the above postulate is based neither on strong theoretical arguments nor on experimental data and propose a new consistent definition of the position operator. Then WPS in directions perpendicular to the particle momentum is absent and the paradoxes are resolved. Different components of the new position operator do not commute with each other and, as a consequence, there is no wave function in coordinate representation. Implications of the results for entanglement, quantum locality and the problem of time in quantum theory are discussed.

Felix M. Lev

2015-01-07T23:59:59.000Z

98

Theory of dynamic nuclear polarization and feedback in quantum dots  

E-Print Network [OSTI]

An electron confined in a quantum dot interacts with its local nuclear spin environment through the hyperfine contact interaction. This interaction combined with external control and relaxation or measurement of the electron spin allows for the generation of dynamic nuclear polarization. The quantum nature of the nuclear bath, along with the interplay of coherent external fields and incoherent dynamics in these systems renders a wealth of intriguing phenomena seen in recent experiments such as electron Zeeman frequency focusing, hysteresis, and line dragging. We develop in detail a fully quantum, self-consistent theory that can be applied to such experiments and that moreover has predictive power. Our theory uses the operator sum representation formalism in order to incorporate the incoherent dynamics caused by the additional, Markovian bath, which in self-assembled dots is the vacuum field responsible for electron-hole optical recombination. The beauty of this formalism is that it reduces the complexity of the problem by encoding the joint dynamics of the external coherent and incoherent driving in an effective dynamical map that only acts on the electron spin subspace. This together with the separation of timescales in the problem allows for a tractable and analytically solvable formalism. The key role of entanglement between the electron spin and the nuclear spins in the formation of dynamic nuclear polarization naturally follows from our solution. We demonstrate the theory in detail for an optical pulsed experiment and present an in-depth discussion and physical explanation of our results.

Sophia E. Economou; Edwin Barnes

2014-04-06T23:59:59.000Z

99

The Quantum Spin Hall Effect: Theory and Experiment  

SciTech Connect (OSTI)

The search for topologically non-trivial states of matter has become an important goal for condensed matter physics. Recently, a new class of topological insulators has been proposed. These topological insulators have an insulating gap in the bulk, but have topologically protected edge states due to the time reversal symmetry. In two dimensions the helical edge states give rise to the quantum spin Hall (QSH) effect, in the absence of any external magnetic field. Here we review a recent theory which predicts that the QSH state can be realized in HgTe/CdTe semiconductor quantum wells. By varying the thickness of the quantum well, the band structure changes from a normal to an 'inverted' type at a critical thickness d{sub c}. We present an analytical solution of the helical edge states and explicitly demonstrate their topological stability. We also review the recent experimental observation of the QSH state in HgTe/(Hg,Cd)Te quantum wells. We review both the fabrication of the sample and the experimental setup. For thin quantum wells with well width d{sub QW} < 6.3 nm, the insulating regime shows the conventional behavior of vanishingly small conductance at low temperature. However, for thicker quantum wells (d{sub QW} > 6.3 nm), the nominally insulating regime shows a plateau of residual conductance close to 2e{sup 2}/h. The residual conductance is independent of the sample width, indicating that it is caused by edge states. Furthermore, the residual conductance is destroyed by a small external magnetic field. The quantum phase transition at the critical thickness, d{sub c} = 6.3 nm, is also independently determined from the occurrence of a magnetic field induced insulator to metal transition.

Konig, Markus; Buhmann, Hartmut; Molenkamp, Laurens W.; /Wurzburg U.; Hughes, Taylor L.; /Stanford U., Phys. Dept.; Liu, Chao-Xing; /Tsinghua U., Beijing /Stanford U., Phys. Dept.; Qi, Xiao-Liang; Zhang, Shou-Cheng; /Stanford U., Phys. Dept.

2010-03-19T23:59:59.000Z

100

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

Note: This page contains sample records for the topic "theory dft quantum" 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.


101

Multi-time wave functions for quantum field theory  

SciTech Connect (OSTI)

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

Petrat, Sren, E-mail: petrat@math.lmu.de [Mathematisches Institut, Ludwig-Maximilians-Universitt, Theresienstr. 39, 80333 Mnchen (Germany); Tumulka, Roderich, E-mail: tumulka@math.rutgers.edu [Department of Mathematics, Rutgers University, 110 Frelinghuysen Road, Piscataway, NJ 08854-8019 (United States)

2014-06-15T23:59:59.000Z

102

The Electromagnetic Quantum Gravity Theory On Quantum Inertia and the Einstein Principle of Equivalence  

E-Print Network [OSTI]

On a new approach to quantum gravity called Electro-Magnetic Quantum Gravity (EMQG) which is manifestly compatible with Cellular Automata (CA) theory and is based on a new theory of inertia (ref. 5) proposed by R. Haisch, A. Rueda, and H. Puthoff (which we modified and called Quantum Inertia). Newtonian Inertia is due to the strictly local electrical force interactions of matter with the surrounding charged virtual particles of the quantum vacuum. The sum of all the tiny electrical forces originating from each charged particle in the mass with respect to the vacuum, is the source of the total inertial force of a mass which opposes accelerated motion in Newton's law 'F = MA'. The problems and paradoxes of accelerated motion introduced in Mach's principle are solved by suggesting that the state of acceleration of the charged virtual particles of the quantum vacuum (with respect to a mass) serves as Newton's universal reference frame for the mass. Einstein's principle of equivalence of inertial and gravitational...

Ostoma, T; Ostoma, Tom; Trushyk, Mike

1999-01-01T23:59:59.000Z

103

ORBITAL FUNCTIONALS IN STATIC AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY  

E-Print Network [OSTI]

ORBITAL FUNCTIONALS IN STATIC AND TIME-DEPENDENT DENSITY FUNCTIONAL THEORY E.K.U. Gross, T-97074 Wurzburg Germany INTRODUCTION Density functional theory (DFT) is among the most powerful quantum statements: 1 #12; 1. The ground-state density n uniquely determines the ground-state wave function [n

Gross, E.K.U.

104

Quantum Theory Allows Measurement of Non-Hermitian Operators  

E-Print Network [OSTI]

In quantum theory, a physical observable is represented by a Hermitian operator as it admits real eigenvalues. This stems from the fact that any measuring apparatus that is supposed to measure a physical observable will always yield a real number. However, reality of eigenvalue of some operator does not mean that it is necessarily Hermitian. There are examples of non-Hermitian operators which may admit real eigenvalues under some symmetry conditions. One may wonder if there is any way to measure a non-Hermitian operator, for example, the average of a non-Hermitian operator in a quantum state. We show that quantum theory allows direct measurement of any non-Hermitian operator via the weak measurement. The average of a non-Hermitian operator in a pure state is a complex multiple of the weak value of the positive semi-definite part of the non-Hermitian operator. We also prove a new uncertainty relation for any two non-Hermitian operators and illustrate this for the creation and annihilation operators, and the Kraus operators.

Arun Kumar Pati; Uttam Singh; Urbasi Sinha

2014-06-11T23:59:59.000Z

105

Construction of Quantum Field Theories with Factorizing S-Matrices  

E-Print Network [OSTI]

A new approach to the construction of interacting quantum field theories on two-dimensional Minkowski space is discussed. In this program, models are obtained from a prescribed factorizing S-matrix in two steps. At first, quantum fields which are localized in infinitely extended, wedge-shaped regions of Minkowski space are constructed explicitly. In the second step, local observables are analyzed with operator-algebraic techniques, in particular by using the modular nuclearity condition of Buchholz, d'Antoni and Longo. Besides a model-independent result regarding the Reeh-Schlieder property of the vacuum in this framework, an infinite class of quantum field theoretic models with non-trivial interaction is constructed. This construction completes a program initiated by Schroer in a large family of theories, a particular example being the Sinh-Gordon model. The crucial problem of establishing the existence of local observables in these models is solved by verifying the modular nuclearity condition, which here amounts to a condition on analytic properties of form factors of observables localized in wedge regions. It is shown that the constructed models solve the inverse scattering problem for the considered class of S-matrices. Moreover, a proof of asymptotic completeness is obtained by explicitly computing total sets of scattering states. The structure of these collision states is found to be in agreement with the heuristic formulae underlying the Zamolodchikov-Faddeev algebra.

Gandalf Lechner

2007-02-12T23:59:59.000Z

106

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

107

Notes on the firewall paradox, complexity, and quantum theory  

E-Print Network [OSTI]

We investigate what it means to apply the solution, proposed to the firewall paradox by Harlow and Hayden, to the famous quantum paradoxes of Sch\\"odinger's Cat and Wigner's Friend if ones views these as posing a thermodynamic decoding problem (as does Hawking radiation in the firewall paradox). The implications might point to a relevance of the firewall paradox for the axiomatic and set theoretic foundations underlying mathematics. We reconsider in this context the results of Benioff on the foundational challenges posed by the randomness postulate of quantum theory. A central point in our discussion is that one can mathematically not naturally distinguish between computational complexity (as central to the approach of Harlow and Hayden and further developed by Susskind) and proof theoretic complexity (since they represent the same concept on a Turing machine), with the latter being related to a finite bound on Kolmogorov entropy (due to Chaitin incompleteness).

Karl-Georg Schlesinger

2015-02-16T23:59:59.000Z

108

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

109

Double-Slit Experiment and Quantum Theory Event-Probability Interpretation  

E-Print Network [OSTI]

In this article the propagation of pointlike event probabilities in space is considered. Double-Slit experiment is described in detail. New interpretation of Quantum Theory is formulated.

G. Quznetsov

2010-02-18T23:59:59.000Z

110

Book Review: "Quantum Theory as an Emergent Phenomenon", by Stephen L. Adler  

E-Print Network [OSTI]

This is a book review of the book: "Quantum Theory as an Emergent Phenomenon", by Stephen L. Adler (Cambridge University Press - 2004)

A. Bassi

2005-04-28T23:59:59.000Z

111

Quantum Jet Theory, Observer Dependence, and Multi-dimensional Virasoro algebra  

E-Print Network [OSTI]

We review some key features of Quantum Jet Theory: observer dependence, multi-dimensional Virasoro algebra, and the prediction that spacetime has four dimensions.

T. A. Larsson

2009-09-15T23:59:59.000Z

112

Phase space theory of quantumclassical systems with nonlinear and stochastic dynamics  

SciTech Connect (OSTI)

A novel theory of hybrid quantumclassical systems is developed, utilizing the mathematical framework of constrained dynamical systems on the quantumclassical phase space. Both, the quantum and classical descriptions of the respective parts of the hybrid system are treated as fundamental. Therefore, the description of the quantumclassical interaction has to be postulated, and includes the effects of neglected degrees of freedom. Dynamical law of the theory is given in terms of nonlinear stochastic differential equations with Hamiltonian and gradient terms. The theory provides a successful dynamical description of the collapse during quantum measurement. -- Highlights: A novel theory of quantumclassical systems is developed. Framework of quantum constrained dynamical systems is used. A dynamical description of the measurement induced collapse is obtained.

Buri?, Nikola, E-mail: buric@ipb.ac.rs; Popovi?, Duka B.; Radonji?, Milan; Prvanovi?, Slobodan

2014-04-15T23:59:59.000Z

113

Matter-enhanced transition probabilities in quantum field theory  

SciTech Connect (OSTI)

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

Ishikawa, Kenzo, E-mail: ishikawa@particle.sci.hokudai.ac.jp; Tobita, Yutaka

2014-05-15T23:59:59.000Z

114

Multichannel Quantum Defect Theory of Strontium Rydberg Series  

E-Print Network [OSTI]

Using the reactance matrix approach, we systematically develop new multichannel quantum defect theory models for the singlet and triplet S, P, D and F states of strontium based on improved energy level measurements. The new models reveal additional insights into the character of doubly excited perturber states, and the improved energy level measurements for certain series allow fine structure to be resolved for those series' perturbers. Comparison between the predictions of the new models and those of previous empirical and \\emph{ab initio} studies reveals good agreement with most series, however some discrepancies are highlighted. Using the multichannel quantum defect theory wave functions derived from our models we calculate other observables such as Land\\'e $g_J$-factors and radiative lifetimes. The analysis reveals the impact of perturbers on the Rydberg state properties of divalent atoms, highlighting the importance of including two-electron effects in the calculations of these properties. The work enables future investigations of properties such as Stark maps and long-range interactions of Rydberg states of strontium.

C L Vaillant; M P A Jones; R M Potvliege

2014-02-24T23:59:59.000Z

115

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

116

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

117

Schwinger's Quantum Action Principle: From Dirac's formulation through Feynman's path integrals, the Schwinger-Keldysh method, quantum field theory, to source theory  

E-Print Network [OSTI]

Starting from the earlier notions of stationary action principles, we show how Julian Schwinger's Quantum Action Principle descended from Dirac's formulation, which independently led Feynman to his path-integral formulation of quantum mechanics. The connection between the two is brought out, and applications are discussed. The Keldysh-Schwinger time-cycle method of extracting matrix elements in nonequilibrium situations is described. The variational formulation of quantum field theory and the development of source theory constitute the latter part of this work. In this document, derived from Schwinger's lectures over four decades, the continuity of concepts, such as that of Green's functions, becomes apparent.

Milton, K A

2015-01-01T23:59:59.000Z

118

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

119

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

120

Quantum field theory in curved spacetime, the operator product expansion, and dark energy  

E-Print Network [OSTI]

To make sense of quantum field theory in an arbitrary (globally hyperbolic) curved spacetime, the theory must be formulated in a local and covariant manner in terms of locally measureable field observables. Since a generic curved spacetime does not possess symmetries or a unique notion of a vacuum state, the theory also must be formulated in a manner that does not require symmetries or a preferred notion of a ``vacuum state'' and ``particles''. We propose such a formulation of quantum field theory, wherein the operator product expansion (OPE) of the quantum fields is elevated to a fundamental status, and the quantum field theory is viewed as being defined by its OPE. Since the OPE coefficients may be better behaved than any quantities having to do with states, we suggest that it may be possible to perturbatively construct the OPE coefficients--and, thus, the quantum field theory. By contrast, ground/vacuum states--in spacetimes, such as Minkowski spacetime, where they may be defined--cannot vary analytically with the parameters of the theory. We argue that this implies that composite fields may acquire nonvanishing vacuum state expectation values due to nonperturbative effects. We speculate that this could account for the existence of a nonvanishing vacuum expectation value of the stress-energy tensor of a quantum field occurring at a scale much smaller than the natural scales of the theory.

S. Hollands; R. M. Wald

2008-05-22T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

The physical Church-Turing thesis and the principles of quantum theory  

E-Print Network [OSTI]

Notoriously, quantum computation shatters complexity theory, but is innocuous to computability theory. Yet several works have shown how quantum theory as it stands could breach the physical Church-Turing thesis. We draw a clear line as to when this is the case, in a way that is inspired by Gandy. Gandy formulates postulates about physics, such as homogeneity of space and time, bounded density and velocity of information --- and proves that the physical Church-Turing thesis is a consequence of these postulates. We provide a quantum version of the theorem. Thus this approach exhibits a formal non-trivial interplay between theoretical physics symmetries and computability assumptions.

Pablo Arrighi; Gilles Dowek

2011-02-08T23:59:59.000Z

122

Counting degrees of freedom in quantum field theory using entanglement entropy  

E-Print Network [OSTI]

We devote this thesis to the exploration of how to define the number of degrees of freedom in quantum field theory. Intuitively, the number of degrees of freedom should decrease along the renormalization group (RG) flow, ...

Mezei, Mrk (Mrk Koppany)

2014-01-01T23:59:59.000Z

123

Incompatibility between Self-Observing Consciousness and the Axioms of Quantum theory  

E-Print Network [OSTI]

Based on the standard axioms of quantum theory, we provide a counter-example which invalidates the full compatibility between consciousness and quantum theory. In particular, we present an example of a natural phenomenon in which an observer's the mental state can be fully described in mathematical terms analogous to the state vector that is being observed. This mathematical description of the observer's mental state enables us to examine consciousness within the standard axioms of quantum theory. The separation between the observing party and the physical system being observed, imposed by the axiom of quantum theory, poses a problem when the observer is observing his own mental state, i.e., self-observing consciousness.

Song, Daegene

2007-01-01T23:59:59.000Z

124

Incompatibility between Self-Observing Consciousness and the Axioms of Quantum theory  

E-Print Network [OSTI]

Based on the standard axioms of quantum theory, we provide a counter-example which invalidates the full compatibility between consciousness and quantum theory. In particular, we present an example of a natural phenomenon in which an observer's the mental state can be fully described in mathematical terms analogous to the state vector that is being observed. This mathematical description of the observer's mental state enables us to examine consciousness within the standard axioms of quantum theory. The separation between the observing party and the physical system being observed, imposed by the axiom of quantum theory, poses a problem when the observer is observing his own mental state, i.e., self-observing consciousness.

Daegene Song

2007-06-28T23:59:59.000Z

125

Nonperturbative Quantum Physics from Low-Order Perturbation Theory  

E-Print Network [OSTI]

The Stark effect in hydrogen and the cubic anharmonic oscillator furnish examples of quantum systems where the perturbation results in a certain ionization probability by tunneling processes. Accordingly, the perturbed ground-state energy is shifted and broadened, thus acquiring an imaginary part which is considered to be a paradigm of nonperturbative behavior. Here we demonstrate how the low order coefficients of a divergent perturbation series can be used to obtain excellent approximations to both real and imaginary parts of the perturbed ground state eigenenergy. The key is to use analytic continuation functions with a built in analytic structure within the complex plane of the coupling constant, which is tailored by means of Bender-Wu dispersion relations. In the examples discussed the analytic continuation functions are Gauss hypergeometric functions, which take as input fourth order perturbation theory and return excellent approximations to the complex perturbed eigenvalue. These functions are Borel-consistent and dramatically outperform widely used Pad\\'e and Borel-Pad\\'e approaches, even for rather large values of the coupling constant.

Hector Mera; T. G. Pedersen; Branislav K. Nikolic

2014-10-17T23:59:59.000Z

126

Generalized Galilean Transformations and the Measurement Problem in the Entropic Dynamics Approach to Quantum Theory  

E-Print Network [OSTI]

Quantum mechanics is an extremely successful and accurate physical theory, yet since its inception, it has been afflicted with numerous conceptual difficulties. The primary subject of this thesis is the theory of entropic quantum dynamics (EQD), which seeks to avoid these conceptual problems by interpreting quantum theory from an informational perspective. We begin by reviewing probability theory as a means of rationally quantifying uncertainties. We then discuss how probabilities can be updated with the method of maximum entropy (ME). We then review some motivating difficulties in quantum mechanics before discussing Caticha's work in deriving quantum theory from the approach of entropic dynamics. After entropic dynamics is introduced, we develop the concepts of symmetries and transformations from an informational perspective. The primary result is the formulation of a symmetry condition that any transformation must satisfy in order to qualify as a symmetry in EQD. We then proceed to apply this condition to the extended Galilean transformation. This transformation is of interest as it exhibits features of both special and general relativity. The transformation yields a gravitational potential that arises from an equivalence of information. We conclude the thesis with a discussion of the measurement problem in quantum mechanics. We discuss the difficulties that arise in the standard quantum mechanical approach to measurement before developing our theory of entropic measurement. In entropic dynamics, position is the only observable. We show how a theory built on this one observable can account for the multitude of measurements present in quantum theory. Furthermore, we show that the Born rule need not be postulated, but can be derived in EQD. Finally, we show how the wave function can be updated by the ME method as the phase is constructed purely in terms of probabilities.

David T. Johnson

2011-05-06T23:59:59.000Z

127

Wick rotation for quantum field theories on degenerate Moyal space(-time)  

SciTech Connect (OSTI)

In this paper the connection between quantum field theories on flat noncommutative space(-times) in Euclidean and Lorentzian signature is studied for the case that time is still commutative. By making use of the algebraic framework of quantum field theory and an analytic continuation of the symmetry groups which are compatible with the structure of Moyal space, a general correspondence between field theories on Euclidean space satisfying a time zero condition and quantum field theories on Moyal Minkowski space is presented ('Wick rotation'). It is then shown that field theories transferred to Moyal space(-time) by Rieffel deformation and warped convolution fit into this framework, and that the processes of Wick rotation and deformation commute.

Grosse, Harald; Lechner, Gandalf [Department of Physics, University of Vienna, 1090 Vienna (Austria)] [Department of Physics, University of Vienna, 1090 Vienna (Austria); Ludwig, Thomas [Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig (Germany) [Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig (Germany); Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany); Verch, Rainer [Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany)] [Institute for Theoretical Physics, University of Leipzig, 04009 Leipzig (Germany)

2013-02-15T23:59:59.000Z

128

QLib - A Matlab Package for Quantum Information Theory Calculations with Applications  

E-Print Network [OSTI]

Developing intuition about quantum information theory problems is difficult, as is verifying or ruling-out of hypothesis. We present a Matlab package intended to provide the QIT community with a new and powerful tool-set for quantum information theory calculations. The package covers most of the "QI textbook" and includes novel parametrization of quantum objects and a robust optimization mechanism. New ways of re-examining well-known results is demonstrated. QLib is designed to be further developed and enhanced by the community and is available for download at www.qlib.info

Shai Machnes

2007-08-03T23:59:59.000Z

129

Embedding quantum and random optics in a larger field theory  

E-Print Network [OSTI]

Introducing creation and annihilation operators for negative frequency components extends the algebra of smeared local observables of quantum optics to include an associated classical random field optics.

Peter Morgan

2008-06-09T23:59:59.000Z

130

Theory of finite-entanglement scaling at one-dimensional quantum critical points  

E-Print Network [OSTI]

Studies of entanglement in many-particle systems suggest that most quantum critical ground states have infinitely more entanglement than non-critical states. Standard algorithms for one-dimensional many-particle systems construct model states with limited entanglement, which are a worse approximation to quantum critical states than to others. We give a quantitative theory of previously observed scaling behavior resulting from finite entanglement at quantum criticality: the scaling theory of finite entanglement is only superficially similar to finite-size scaling, and has a different physical origin. We find that finite-entanglement scaling is governed not by the scaling dimension of an operator but by the "central charge" of the critical point, which counts its universal degrees of freedom. An important ingredient is the recently obtained universal distribution of density-matrix eigenvalues at a critical point\\cite{calabrese1}. The parameter-free theory is checked against numerical scaling at several quantum critical points.

Frank Pollmann; Subroto Mukerjee; Ari Turner; Joel E. Moore

2009-04-20T23:59:59.000Z

131

The Formulation of Quantum Field Theory with no Renormalization of Masses and Coupling Constants of Fermions  

E-Print Network [OSTI]

The paper presents the formulation of quantum field theory without renormalization of masses and coupling constants of fermions. Counter-terms, compensating for divergent quantities in self-energy diagrams of fermions and vacuum polarization diagrams at all orders of the perturbation theory, appear in the appropriate Hamiltonians under the special time-dependent unitary transformation.

Neznamov, V P

2015-01-01T23:59:59.000Z

132

Multiscale quantum-defect theory and its application to atomic spectrum  

E-Print Network [OSTI]

We present a multiscale quantum-defect theory based on the first analytic solution for a two-scale long range potential consisting of a Coulomb potential and a polarization potential. In its application to atomic structure, the theory extends the systematic understanding of atomic Rydberg states, as afforded by the standard single-scale quantum-defect theory, to a much greater range of energies to include the first few excited states and even the ground state. Such a level of understanding has important implications not only on atomic structure, but also on the electronic structure of molecules and on atomic and molecular interactions and reactions. We demonstrate the theory by showing that it provides an analytic description of the energy variations of the standard Coulomb quantum defects for alkali-metal atoms.

Fu, Haixiang; Tey, Meng Khoon; You, Li; Gao, Bo

2015-01-01T23:59:59.000Z

133

Quantum theory of nonequilibrium processes II. Application to nuclear collisions  

SciTech Connect (OSTI)

In the high-energy (E/sub lab/> or =200 MeV/nucl) heavy ion-collisions, the quantum uncertainty of nucleon energies, given by the collision frequency, is of the order of (50-100) MeV. At hundreds MeV/nucl beam energies, the uncertainty is comparable with nucleon energies in the equal ion-velocity frame, indicating a quantum character of the dynamics. The quantum dynamics of a collision process is examined using nonequilibrium Green's function methods. Numerical calculations of collisions in an interpenetrating nuclear matter model, at the energy E/sub lab/ = 400 MeV/nucl, are performed. Comparison of the quantum dynamics, with the classical Markovian dynamics from the Boltzmann equation, reveals effects of the ill-defined nucleon energies in the nucleon momentum distribution. It is shown that the quantum dynamics proceeds twice as slow as Boltzmann dynamics, but the off-shell kinematics compensates for this somewhat.

Danielewicz, P.

1984-02-01T23:59:59.000Z

134

A semiclassical theory of quantum noise in open chaotic systems  

E-Print Network [OSTI]

We consider the quantum evolution of classically chaotic systems in contact with surroundings. Based on $\\hbar$-scaling of an equation for time evolution of the Wigner's quasi-probability distribution function in presence of dissipation and thermal diffusion we derive a semiclassical equation for quantum fluctuations. This identifies an early regime of evolution dominated by fluctuations in the curvature of the potential due to classical chaos and dissipation. A stochastic treatment of this classical fluctuations leads us to a Fokker-Planck equation which is reminiscent of Kramers' equation for thermally activated processes. This reveals an interplay of three aspects of evolution of quantum noise in weakly dissipative open systems; the reversible Liouville flow, the irreversible chaotic diffusion which is characteristic of the system itself, and irreversible dissipation induced by the external reservoir. It has been demonstrated that in the dissipation-free case a competition between Liouville flow in the contracting direction of phase space and chaotic diffusion sets a critical width in the Wigner function for quantum fluctuations. We also show how the initial quantum noise gets amplified by classical chaos and ultimately equilibrated under the influence of dissipation. We establish that there exists a critical limit to the expansion of phase space. The limit is determined by chaotic diffusion and dissipation. Making use of appropriate quantum-classical correspondence we verify the semiclassical analysis by the fully quantum simulation in a chaotic quartic oscillator.

B. C. Bag; S. Chaudhuri; J. Ray Chaudhuri; D. S. Ray

1998-11-13T23:59:59.000Z

135

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

136

Quantum Theory for the Binomial Model in Finance Thoery  

E-Print Network [OSTI]

In this paper, a quantum model for the binomial market in finance is proposed. We show that its risk-neutral world exhibits an intriguing structure as a disk in the unit ball of ${\\bf R}^3,$ whose radius is a function of the risk-free interest rate with two thresholds which prevent arbitrage opportunities from this quantum market. Furthermore, from the quantum mechanical point of view we re-deduce the Cox-Ross-Rubinstein binomial option pricing formula by considering Maxwell-Boltzmann statistics of the system of $N$ distinguishable particles.

Zeqian Chen

2010-02-19T23:59:59.000Z

137

Green function identities in Euclidean quantum field theory  

E-Print Network [OSTI]

Given a generic Lagrangian system of even and odd fields, we show that any infinitesimal transformation of its classical Lagrangian yields the identities which Euclidean Green functions of quantum fields satisfy.

G. Sardanashvily

2006-04-01T23:59:59.000Z

138

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

139

Density Functional Theory Approach to Nuclear Fission  

E-Print Network [OSTI]

The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code development on leadership class computers, and presents a detailed analysis of the numerical accuracy of DFT solvers for near-scission calculations.

N. Schunck

2013-01-20T23:59:59.000Z

140

Theory of Quantum Pulse Position Modulation and Related Numerical Problems  

E-Print Network [OSTI]

The paper deals with quantum pulse position modulation (PPM), both in the absence (pure states) and in the presence (mixed states) of thermal noise, using the Glauber representation of coherent laser radiation. The objective is to find optimal (or suboptimal) measurement operators and to evaluate the corresponding error probability. For PPM, the correct formulation of quantum states is given by the tensorial product of m identical Hilbert spaces, where m is the PPM order. The presence of mixed states, due to thermal noise, generates an optimization problem involving matrices of huge dimensions, which already for 4-PPM, are of the order of ten thousand. To overcome this computational complexity, the currently available methods of quantum detection, which are based on explicit results, convex linear programming and square root measurement, are compared to find the computationally less expensive one. In this paper a fundamental role is played by the geometrically uniform symmetry of the quantum PPM format. The evaluation of error probability confirms the vast superiority of the quantum detection over its classical counterpart.

G. Cariolaro; G. Pierobon

2009-11-13T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

Coherent versus measurement feedback: Linear systems theory for quantum information  

E-Print Network [OSTI]

To control a quantum system via feedback, we generally have two options in choosing control scheme. One is the coherent feedback, which feeds the output field of the system, through a fully quantum device, back to manipulate the system without involving any measurement process. The other one is the measurement-based feedback, which measures the output field and performs a real-time manipulation on the system based on the measurement results. Both schemes have advantages/disadvantages, depending on the system and the control goal, hence their comparison in several situation is important. This paper considers a general open linear quantum system with the following specific control goals; back-action evasion (BAE), generation of a quantum non-demolished (QND) variable, and generation of a decoherence-free subsystem (DFS), all of which have important roles in quantum information science. Then some no-go theorems are proven, clarifying that those goals cannot be achieved by any measurement-based feedback control. On the other hand it is shown that, for each control goal, there exists a coherent feedback controller accomplishing the task. The key idea to obtain all the results is system theoretic characterizations of BAE, QND, and DFS in terms of controllability and observability properties or transfer functions of linear systems, which are consistent with their standard definitions.

Naoki Yamamoto

2014-10-10T23:59:59.000Z

142

Density Functional Theory for Superconductors  

E-Print Network [OSTI]

Density Functional Theory for Superconductors LATHIOTAKIS, A. MARQUES, 1,2,3 LU DERS, L. FAST, 2004 words: theory superconductors; density functional theory; critical temperature; exchange matter physics theoretical chemistry is density functional theory (DFT). foundations were established mid

Gross, E.K.U.

143

New Dirac Delta function based methods with applications to perturbative expansions in quantum field theory  

E-Print Network [OSTI]

We derive new all-purpose methods that involve the Dirac Delta distribution. Some of the new methods use derivatives in the argument of the Dirac Delta. We highlight potential avenues for applications to quantum field theory and we also exhibit a connection to the problem of blurring/deblurring in signal processing. We find that blurring, which can be thought of as a result of multi-path evolution, is, in Euclidean quantum field theory without spontaneous symmetry breaking, the strong coupling dual of the usual small coupling expansion in terms of the sum over Feynman graphs.

Achim Kempf; David M. Jackson; Alejandro H. Morales

2014-09-23T23:59:59.000Z

144

Non-equilibrium Quantum Many-Body Green Function Formalism in the light of Quantum Information Theory  

E-Print Network [OSTI]

The following issues are discussed inspired by the recent paper of Kadanoff (arXiv: 1403:6162): (a) Construction of a generalized one-particle Wigner distribution (GWD) function (analog of the classical distribution function) from which the quantum kinetic equation due to Kadanoff and Baym (KB) is derived, often called the Quantum Boltzmann Equation (QBE); (b) The equation obeyed by this has a collision contribution in the form of a two-particle Green function. This term is manipulated to have Kinetic Entropy in parallel to its counterpart in the classical Boltzmann kinetic equation for the classical distribution function. This proved to be problematic in that unlike in the classical Boltzmann kinetic equation, the contribution from the kinetic entropy term was non-positive; (3) Kadanoff surmised that this situation could perhaps be related to quantum entanglement that may not have been included in his theory. It is shown that GWD is not positive everywhere (indicating dynamical quantumness) just like the commonly recognized property of the Wigner function (negative property indicating quantumness of the state). The issue of non-positive feature appearing in approximate evaluation of patently positive entities in many particle systems is here pointed to an early discussion of this issue (Phys. Rev. A10, 1852 (1974)) in terms of a theorem on truncation of cumulant expansion of a probability distribution function due to Marcinkeiwicz. The last issue of presence or absence of entanglement in an approximate evaluation of a many particle correlation poses a new problem; it is considered here in terms of fermionic entanglement theory in the light of density matrix and Green function theory of many-fermion systems. The clue comes from the fact that the Hartree-Fock approximation exhbits no entantanglement in two-particle fermion density matrix and hence also in two-particle Green function.

A. K. Rajgaopal

2014-05-12T23:59:59.000Z

145

Quantum-Gravity Phenomenology and the DSR Ether Theories  

E-Print Network [OSTI]

Guided primarily by versions of a theoretical framework called Doubly Special Relativity, or DSR, that are supposed to entail speeds of light that vary with energy while preserving the relativity of inertial frames, quantum-gravity phenomenologists have recently been seeking clues to quantum gravity, in hoped-for differing times of arrival, for light of differing energies, from cosmologically distant sources. However, it has long been known that signals, of arbitrarily high speed in opposing directions, could be used to observe the translational state of (absolute) rest, as could signals of a fixed speed different from c. Consequently, the above versions of DSR are nonviable.

Kenneth M. Sasaki

2010-09-20T23:59:59.000Z

146

The Logical Inconsistency of the Old Quantum Theory of Black Body Radiation Author(s): John Norton  

E-Print Network [OSTI]

radiation was manifestly logically in- consistent. It required the energies of electric resonatorsThe Logical Inconsistency of the Old Quantum Theory of Black Body Radiation Author(s): John Norton September, 1987 THE LOGICAL INCONSISTENCY OF THE OLD QUANTUM THEORY OF BLACK BODY RADIATION* JOHN NORTONt

147

Density Functional Theory applied to the solid state...  

E-Print Network [OSTI]

Density Functional Theory applied to the solid state... An introduction to VASP Jeremie Zaffran 2nd Marom (PhD) #12;Contents I- DFT and its functionals A. On the density functional theory... B #12;I- DFT and its functionals #12;I-DFT and its functionals A- On the density functional theory Why

Adler, Joan

148

PT -symmetric quantum field theories and the Langevin equation  

E-Print Network [OSTI]

Hyde Park Rd., Santa Fe, NM 87501, USA and Theoretical Division, MSB285, Los Alamos National Laboratory, Los Alamos, NM 87545, USA Received 17 October 2003 Many non-Hermitian but PT -symmetric theories

Savage, Van M.

149

The Invariant Set Postulate: A New Geometric Framework for the Foundations of Quantum Theory and the Role Played by Gravity  

E-Print Network [OSTI]

A new law of physics is proposed, defined on the cosmological scale but with significant implications for the microscale. Motivated by nonlinear dynamical systems theory and black-hole thermodynamics, the Invariant Set Postulate proposes that cosmological states of physical reality belong to a non-computable fractal state-space geometry I, invariant under the action of some subordinate deterministic causal dynamics. An exploratory analysis is made of a possible causal realistic framework for quantum physics, based on key properties of I. For example, sparseness is used to relate generic counterfactual states to points not lying on I, thus providing a geometric basis for the essential contextuality of quantum physics and the role of the abstract Hilbert Space in quantum theory. Also, self-similarity, described in a symbolic setting, provides a possible "realistic" perspective on the essential role of complex numbers and quaternions in quantum theory. A new interpretation is given to the standard "mysteries" of quantum theory: superposition, measurement, nonlocality, emergence of classicality and so on. It is proposed that heterogeneities in the fractal geometry of I are manifestations of the phenomenon of gravity. Since quantum theory is inherently blind to the existence of such state-space geometries, the analysis here suggests that attempts to formulate unified theories of physics within a conventional quantum-theoretic framework are misguided, and that a successful quantum theory of gravity should unify the causal non-Euclidean geometry of space time with the atemporal fractal geometry of state space.

T. N. Palmer

2009-06-30T23:59:59.000Z

150

Construction of spin models displaying quantum criticality from quantum field theory  

E-Print Network [OSTI]

We provide a method for constructing finite temperature states of one-dimensional spin chains displaying quantum criticality. These models are constructed using correlators of products of quantum fields and have an analytical purification. Their properties can be investigated by Monte-Carlo simulations, which enable us to study the low-temperature phase diagram and to show that it displays a region of quantum criticality. The mixed states obtained are shown to be close to the thermal state of a simple nearest neighbour Hamiltonian.

Ivan Glasser; J. Ignacio Cirac; Germn Sierra; Anne E. B. Nielsen

2014-07-23T23:59:59.000Z

151

Split-quaternionic Hopf map, quantum Hall effect, and twistor theory  

SciTech Connect (OSTI)

Introducing a noncompact version of the Hopf map, we demonstrate remarkable close relations between quantum Hall effect and twistor theory. We first construct quantum Hall effect on a hyperboloid based on the noncompact 2nd Hopf map of split-quaternions. We analyze a hyperbolic one-particle mechanics, and explore many-body problem, where a many-body ground state wave function and membrane-like excitations are derived explicitly. In the lowest Landau level, the symmetry is enhanced from SO(3,2) to the SU(2,2) conformal symmetry. We point out that the quantum Hall effect naturally realizes the philosophy of twistor theory. In particular, emergence mechanism of fuzzy space-time is discussed somehow in detail.

Hasebe, Kazuki [Department of General Education, Kagawa National College of Technology, Takuma-cho, Mitoyo-city, Kagawa 769-1192 (Japan)

2010-02-15T23:59:59.000Z

152

Quantum Theory of Chiral Interactions in Cholesteric Liquid Crystals  

E-Print Network [OSTI]

We study the effective chiral interaction between molecules arising from quantum dispersion interactions within a model in which a) the dominant excited states of a molecule form a band whose width is small compared to the average excitation energy and b) biaxial orientational correlation between adjacent molecules can be neglected. Previous treatments of quantum chiral interactions were based on a multipole expansion of the intermolecular interaction. However, because real liquid crystals are composed of elongated molecules, we utilize an expansion in terms of only coordinates transverse to the long molecular axes. We identify two distinct physical limits depending on whether one or both of the interacting molecules are excited in the virtual state. When both molecules are excited, our results are similar to those found previously by van der Meer et al. Previously unidentified terms in which only one molecule is excited involve the interactions of local dipole moments, which exist even when the global dipole moment of the molecule vanishes. We present analytic and numerical results for helical molecules. Our results do not indicate whether the dominant chiral interaction in cholesterics results from quantum or from steric interactions.

A. S. Issaenko; A. B. Harris; T. C. Lubensky

1998-10-15T23:59:59.000Z

153

Quantum Theory of Cavityless Feedback Cooling of An Optically Trapped Nanoparticle  

E-Print Network [OSTI]

We present a quantum theory of cavityless feedback cooling of an optically trapped harmonically oscillating subwavelength dielectric particle, a configuration recently realized in several experiments. Specifically, we derive a Markovian master equation that treats the mechanical as well as optical degrees of freedom quantum mechanically. Employing this equation, we solve for the nanoparticle phonon number dynamics exactly, and extract analytic expressions for the cooling timescale and the steady state phonon number. We present experimental data verifying the predictions of our model in the classical regime, and also demonstrate that quantum ground state preparation is within reach of ongoing experiments. Our work provides a quantitative framework for future theoretical modeling of the cavityless quantum optomechanics of optically trapped dielectric particles.

Rodenburg, B; Vamivakas, A N; Bhattacharya, M

2015-01-01T23:59:59.000Z

154

Gravity Dual for Reggeon Field Theory and Non-linear Quantum Finance  

E-Print Network [OSTI]

We study scale invariant but not necessarily conformal invariant deformations of non-relativistic conformal field theories from the dual gravity viewpoint. We present the corresponding metric that solves the Einstein equation coupled with a massive vector field. We find that, within the class of metric we study, when we assume the Galilean invariance, the scale invariant deformation always preserves the non-relativistic conformal invariance. We discuss applications to scaling regime of Reggeon field theory and non-linear quantum finance. These theories possess scale invariance but may or may not break the conformal invariance, depending on the underlying symmetry assumptions.

Yu Nakayama

2009-06-23T23:59:59.000Z

155

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...

156

An Optical-Lattice-Based Quantum Simulator For Relativistic Field Theories and Topological Insulators  

E-Print Network [OSTI]

We present a proposal for a versatile cold-atom-based quantum simulator of relativistic fermionic theories and topological insulators in arbitrary dimensions. The setup consists of a spin-independent optical lattice that traps a collection of hyperfine states of the same alkaline atom, to which the different degrees of freedom of the field theory to be simulated are then mapped. We show that the combination of bi-chromatic optical lattices with Raman transitions can allow the engineering of a spin-dependent tunneling of the atoms between neighboring lattice sites. These assisted-hopping processes can be employed for the quantum simulation of various interesting models, ranging from non-interacting relativistic fermionic theories to topological insulators. We present a toolbox for the realization of different types of relativistic lattice fermions, which can then be exploited to synthesize the majority of phases in the periodic table of topological insulators.

Leonardo Mazza; Alejandro Bermudez; Nathan Goldman; Matteo Rizzi; Miguel Angel Martin-Delgado; Maciej Lewenstein

2011-05-04T23:59:59.000Z

157

Toward theory of quantum Hall effect in graphene  

E-Print Network [OSTI]

We analyze a gap equation for the propagator of Dirac quasiparticles and conclude that in graphene in a magnetic field, the order parameters connected with the quantum Hall ferromagnetism dynamics and those connected with the magnetic catalysis dynamics necessarily coexist (the latter have the form of Dirac masses and correspond to excitonic condensates). This feature of graphene could lead to important consequences, in particular, for the existence of gapless edge states. Solutions of the gap equation corresponding to recently experimentally discovered novel plateaus in graphene in strong magnetic fields are described.

E. V. Gorbar; V. P. Gusynin; V. A. Miransky

2007-10-18T23:59:59.000Z

158

Relationship of Quantum Entanglement to Density Functional Theory  

E-Print Network [OSTI]

The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative) situations under similar constraints yields the density matrix. The free energy and measures of entanglement are expressed in terms of such a density matrix and thus define respective functionals of the mean values. In the light of several model calculations, it is found that the density matrix contains information about both quantum entanglement and phase transitions even though there may not be any direct relationship implied by one on the other.

A. K. Rajagopal; R. W. Rendell

2005-12-13T23:59:59.000Z

159

The role of dilations in diffeomorphism covariant algebraic quantum field theory  

E-Print Network [OSTI]

The quantum analogue of general relativistic geometry should be implementable on smooth manifolds without an a priori metric structure, the kinematical covariance group acting by diffeomorphisms. Here I approach quantum gravity (QG) in the view of constructive, algebraic quantum field theory (QFT). Comparing QG with usual QFT, the algebraic approach clarifies analogies and peculiarities. As usual, an isotonic net of *-algebras is taken to encode the quantum field operators. For QG, the kinematical covariance group acts via diffeomorphisms on the open sets of the manifold, and via algebraic isomorphisms on the algebras. In general, the algebra of observables is covariant only under a (dynamical) subgroup of the general diffeomorphism group. After an algebraic implementation of the dynamical subgroup of dilations, small and large scale cutoffs may be introduced algebraically. So the usual a priori conflict of cutoffs with general covariance is avoided. Even more, these cutoffs provide a natural local cobordism for topological quantum field theory. A new commutant duality between the minimal and maximal algebra allows to extract the modular structure from the net of algebras. The outer modular isomorphisms are then again related to dilations, which (under certain conditions) may provide a notion of time.

M. Rainer

1999-04-02T23:59:59.000Z

160

A quantum-dynamical theory for nonlinear optical interactions in graphene  

E-Print Network [OSTI]

We use a quantum-dynamical model to investigate the optical response of graphene under low excitation power. Ultrafast carrier relaxation processes, which play an important role for understanding the optical response of graphene, are included phenomenologically into the model. We obtain analytical solutions for the linear and third-order nonlinear optical response of graphene, and four-wave mixing in particular. This theory shows agreement with recently reported experimental data on linear complex optical conductivity and four-wave mixing, providing evidence for ultrafast quantum-dephasing times of approximately 1 fs.

Zheshen Zhang; Paul L. Voss

2011-06-23T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

Describing long-range charge-separation processes with subsystem density-functional theory  

SciTech Connect (OSTI)

Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid) approximations within time-dependent density functional theory (DFT) are not applicable unless special precautions are taken. Here, we show that the efficient subsystem DFT can be employed as a constrained DFT variant to describe the energetics of long-range charge-separation processes. A formal analysis of the energy components in subsystem DFT for such excitation energies is presented, which demonstrates that both the distance dependence and the long-range limit are correctly described. In addition, electronic couplings for these processes as needed for rate constants in Marcus theory can be obtained from this method. It is shown that the electronic structure of charge-separated states constructed by a positively charged subsystem interacting with a negatively charged one is difficult to converge charge leaking from the negative subsystem to the positive one can occur. This problem is related to the delocalization error in DFT and can be overcome with asymptotically correct exchangecorrelation (XC) potentials or XC potentials including a sufficiently large amount of exact exchange. We also outline an approximate way to obtain charge-transfer couplings between locally excited and charge-separated states.

Solovyeva, Alisa; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Simulation, Westflische Wilhelms-Universitt Mnster, Corrensstrae 40, 48149 Mnster (Germany)] [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Simulation, Westflische Wilhelms-Universitt Mnster, Corrensstrae 40, 48149 Mnster (Germany); Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, 73 Warren St., Newark, New Jersey 07102 (United States)] [Department of Chemistry, Rutgers University, 73 Warren St., Newark, New Jersey 07102 (United States)

2014-04-28T23:59:59.000Z

162

A statistical derivation of non-relativistic quantum theory  

E-Print Network [OSTI]

A previous derivation of the single-particle Schr\\"odinger equation from statistical assumptions is generalized to an arbitrary number $N$ of particles moving in three-dimensional space. Spin and gauge fields are also taken into account. It is found that the same statistical assumptions that imply Schr\\"odinger's equation determine also the form of the gauge coupling terms, and the form of the corresponding local (Lorentz) forces. An explanation for the role of the electrodynamic potentials, as statistical representatives of the Lorentz force, is given. For a single particle, spin one-half is introduced as the property of a statistical ensemble to respond to an external gauge field in two different ways. A generalized calculation, using the twofold number of variables, leads to Pauli's equation. The new spin term is again the statistical representative of the corresponding local force. For a $N$-particle system, spin is introduced as a consequence of gauge coupling.The classical limit $\\hbar \\to 0$ of Schr\\"odinger's equation and closely related questions of interpretation of the quantum mechanical formalism are discussed.

U. Klein

2014-12-22T23:59:59.000Z

163

M-Theory Brane as Giant Graviton and the Fractional Quantum Hall Effect  

E-Print Network [OSTI]

A small number of M-theory branes as giant gravitons in the M-theory sector of LLM geometry is studied as a probe. The abelian way shows that the low energy effective action for M-theory brane is exactly the 2d electron subject to a vertical magnetic field. We also briefly discuss the microscopic description of M2-brane giant graviton in this geometry, in the language of a combination of D0-branes as fuzzy 2-spheres. Then we go to the well-established Noncommutative Chern-Simons theory description. After quantization, well behaved Fractional Quantum Hall Effect is demonstrated. This goes beyond the original LLM description and should be some indication of novel geometry.

Ran Huo

2006-07-30T23:59:59.000Z

164

Comparison of quantum field perturbation theory for the light front with the theory in lorentz coordinates  

E-Print Network [OSTI]

The relationship between the perturbation theory in light-front coordinates and Lorentz-covariant perturbation theory is investigated. A method for finding the difference between separate terms of the corresponding series without their explicit evaluation is proposed. A procedure of constructing additional counter-terms to the canonical Hamiltonian that compensate this difference at any finite order is proposed. For the Yukawa model, the light-front Hamiltonian with all of these counter-terms is obtained in a closed form. Possible application of this approach to gauge theories is discussed.

S. A. Paston; V. A. Franke

1999-01-22T23:59:59.000Z

165

Effective Field Theory for the Quantum Electrodynamics of a Graphene Wire  

E-Print Network [OSTI]

We study the low-energy quantum electrodynamics of electrons and holes, in a thin graphene wire. We develop an effective field theory (EFT) based on an expansion in p/p_T, where p_T is the typical momentum of electrons and holes in the transverse direction, while p are the momenta in the longitudinal direction. We show that, to the lowest-order in (p/p_T), our EFT theory is formally equivalent to the exactly solvable Schwinger model. By exploiting such an analogy, we find that the ground state of the quantum wire contains a condensate of electron-hole pairs. The excitation spectrum is saturated by electron-hole collective bound-states, and we calculate the dispersion law of such modes. We also compute the DC conductivity per unit length at zero chemical potential and find g_s =e^2/h, where g_s=4 is the degeneracy factor.

P. Faccioli; E. Lipparini

2009-06-30T23:59:59.000Z

166

Quantum field theory in spaces with closed time-like curves  

SciTech Connect (OSTI)

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

Boulware, D.G.

1992-12-31T23:59:59.000Z

167

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

SciTech Connect (OSTI)

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

Boulware, D.G.

1992-01-01T23:59:59.000Z

168

Exchange Interaction Between Three and Four Coupled Quantum Dots: Theory and Applications to Quantum Computing  

E-Print Network [OSTI]

Several prominent proposals have suggested that spins of localized electrons could serve as quantum computer qubits. The exchange interaction has been invoked as a means of implementing two qubit gates. In this paper, we analyze the strength and form of the exchange interaction under relevant conditions. We find that, when several spins are engaged in mutual interactions, the quantitative strengths or even qualitative forms of the interactions can change. It is shown that the changes can be dramatic within a Heitler-London model. Hund-Mulliken calculations are also presented, and support the qualititative conclusions from the Heitler-London model. The effects need to be considered in spin-based quantum computer designs, either as a source of gate error to be overcome or a new interaction to be exploited.

Ari Mizel; Daniel A. Lidar

2004-01-22T23:59:59.000Z

169

Quantum field theory in a magnetic field: From quantum chromodynamics to graphene and Dirac semimetals  

E-Print Network [OSTI]

A range of quantum field theoretical phenomena driven by external magnetic fields and their applications in relativistic systems and quasirelativistic condensed matter ones, such as graphene and Dirac/Weyl semimetals, are reviewed. We start by introducing the underlying physics of the magnetic catalysis. The dimensional reduction of the low-energy dynamics of relativistic fermions in an external magnetic field is explained and its role in catalyzing spontaneous symmetry breaking is emphasized. The general theoretical consideration is supplemented by the analysis of the magnetic catalysis in quantum electrodynamics, chromodynamics and quasirelativistic models relevant for condensed matter physics. By generalizing the ideas of the magnetic catalysis to the case of nonzero density and temperature, we argue that other interesting phenomena take place. The chiral magnetic and chiral separation effects are perhaps the most interesting among them. In addition to the general discussion of the physics underlying chira...

Miransky, Vladimir A

2015-01-01T23:59:59.000Z

170

Quantum field theory in a magnetic field: From quantum chromodynamics to graphene and Dirac semimetals  

E-Print Network [OSTI]

A range of quantum field theoretical phenomena driven by external magnetic fields and their applications in relativistic systems and quasirelativistic condensed matter ones, such as graphene and Dirac/Weyl semimetals, are reviewed. We start by introducing the underlying physics of the magnetic catalysis. The dimensional reduction of the low-energy dynamics of relativistic fermions in an external magnetic field is explained and its role in catalyzing spontaneous symmetry breaking is emphasized. The general theoretical consideration is supplemented by the analysis of the magnetic catalysis in quantum electrodynamics, chromodynamics and quasirelativistic models relevant for condensed matter physics. By generalizing the ideas of the magnetic catalysis to the case of nonzero density and temperature, we argue that other interesting phenomena take place. The chiral magnetic and chiral separation effects are perhaps the most interesting among them. In addition to the general discussion of the physics underlying chiral magnetic and separation effects, we also review their possible phenomenological implications in heavy-ion collisions and compact stars. We also discuss the application of the magnetic catalysis ideas for the description of the quantum Hall effect in monolayer and bilayer graphene, and conclude that the generalized magnetic catalysis, including both the magnetic catalysis condensates and the quantum Hall ferromagnetic ones, lies at the basis of this phenomenon. We also consider how an external magnetic field affects the underlying physics in a class of three-dimensional quasirelativistic condensed matter systems, Dirac semimetals. While at sufficiently low temperatures and zero density of charge carriers, such semimetals are expected to reveal the regime of the magnetic catalysis, the regime of Weyl semimetals with chiral asymmetry is realized at nonzero density...

Vladimir A. Miransky; Igor A. Shovkovy

2015-04-10T23:59:59.000Z

171

Quantum field theory in a magnetic field: From quantum chromodynamics to graphene and Dirac semimetals  

E-Print Network [OSTI]

A range of quantum field theoretical phenomena driven by external magnetic fields and their applications in relativistic systems and quasirelativistic condensed matter ones, such as graphene and Dirac/Weyl semimetals, are reviewed. We start by introducing the underlying physics of the magnetic catalysis. The dimensional reduction of the low-energy dynamics of relativistic fermions in an external magnetic field is explained and its role in catalyzing spontaneous symmetry breaking is emphasized. The general theoretical consideration is supplemented by the analysis of the magnetic catalysis in quantum electrodynamics, chromodynamics and quasirelativistic models relevant for condensed matter physics. By generalizing the ideas of the magnetic catalysis to the case of nonzero density and temperature, we argue that other interesting phenomena take place. The chiral magnetic and chiral separation effects are perhaps the most interesting among them. In addition to the general discussion of the physics underlying chiral magnetic and separation effects, we also review their possible phenomenological implications in heavy-ion collisions and compact stars. We also discuss the application of the magnetic catalysis ideas for the description of the quantum Hall effect in monolayer and bilayer graphene, and conclude that the generalized magnetic catalysis, including both the magnetic catalysis condensates and the quantum Hall ferromagnetic ones, lies at the basis of this phenomenon. We also consider how an external magnetic field affects the underlying physics in a class of three-dimensional quasirelativistic condensed matter systems, Dirac semimetals. While at sufficiently low temperatures and zero density of charge carriers, such semimetals are expected to reveal the regime of the magnetic catalysis, the regime of Weyl semimetals with chiral asymmetry is realized at nonzero density...

Vladimir A. Miransky; Igor A. Shovkovy

2015-03-02T23:59:59.000Z

172

Quantum process and the foundation of relational theories of space-time  

E-Print Network [OSTI]

We present current theories about the structure of space and time, where the building blocks are some fundamental entities (yes-no experiment, quantum processes, spin net-work, preparticles) that do not presuppose the existence of space and time. The relations among these objects are the base for a pregeometry of discrete character, the continuous limit of which gives rise to the physical properties of the space and time.

M. Lorente

2003-12-30T23:59:59.000Z

173

Quantum Simulations of Lattice Gauge Theories using Ultracold Atoms in Optical Lattices  

E-Print Network [OSTI]

Can high energy physics can be simulated by low-energy, nonrelativistic, many-body systems, such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in particular, they manifest neither local gauge invariance nor Lorentz invariance, which are crucial properties of the quantum field theories which are the building blocks of the standard model of elementary particles. However, it turns out, surprisingly, that there are ways to configure atomic system to manifest both local gauge invariance and Lorentz invariance. In particular, local gauge invariance can arise either as an effective, low energy, symmetry, or as an "exact" symmetry, following from the conservation laws in atomic interactions. Hence, one could hope that such quantum simulators may lead to new type of (table-top) experiments, that shall be used to study various QCD phenomena, as the con?nement of dynamical quarks, phase transitions, and other effects, which are inaccessible using the currently known computational methods. In this report, we review the Hamiltonian formulation of lattice gauge theories, and then describe our recent progress in constructing quantum simulation of Abelian and non-Abelian lattice gauge theories in 1 + 1 and 2 + 1 dimensions using ultracold atoms in optical lattices.

Erez Zohar; J. Ignacio Cirac; Benni Reznik

2015-03-08T23:59:59.000Z

174

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

175

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

176

Theory and Modeling of Weakly Bound/Physisorbed Materials for...  

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

No. W-7405-Eng-48. Outline * Storage by physisorption: - CNT, fullerenes, carbon aerogels - Doping, Decorating, Charging * Accuracy of Methods: DFT, QMC and Quantum Chemistry...

177

Matrix product states and variational methods applied to critical quantum field theory  

E-Print Network [OSTI]

We study the second-order quantum phase-transition of massive real scalar field theory with a quartic interaction ($\\phi^4$ theory) in (1+1) dimensions on an infinite spatial lattice using matrix product states (MPS). We introduce and apply a naive variational conjugate gradient method, based on the time-dependent variational principle (TDVP) for imaginary time, to obtain approximate ground states, using a related ansatz for excitations to calculate the particle and soliton masses and to obtain the spectral density. We also estimate the central charge using finite-entanglement scaling. Our value for the critical parameter agrees well with recent Monte Carlo results, improving on an earlier study which used the related DMRG method, verifying that these techniques are well-suited to studying critical field systems. We also obtain critical exponents that agree, as expected, with those of the transverse Ising model. Additionally, we treat the special case of uniform product states (mean field theory) separately, showing that they may be used to investigate non-critical quantum field theories under certain conditions.

Ashley Milsted; Jutho Haegeman; Tobias J. Osborne

2014-05-15T23:59:59.000Z

178

The density of states approach for the simulation of finite density quantum field theories  

E-Print Network [OSTI]

Finite density quantum field theories have evaded first principle Monte-Carlo simulations due to the notorious sign-problem. The partition function of such theories appears as the Fourier transform of the generalised density-of-states, which is the probability distribution of the imaginary part of the action. With the advent of Wang-Landau type simulation techniques and recent advances, the density-of-states can be calculated over many hundreds of orders of magnitude. Current research addresses the question whether the achieved precision is high enough to reliably extract the finite density partition function, which is exponentially suppressed with the volume. In my talk, I review the state-of-play for the high precision calculations of the density-of-states as well as the recent progress for obtaining reliable results from highly oscillating integrals. I will review recent progress for the $Z_3$ quantum field theory for which results can be obtained from the simulation of the dual theory, which appears to free of a sign problem.

K. Langfeld; B. Lucini; A. Rago; R. Pellegrini; L. Bongiovanni

2015-03-02T23:59:59.000Z

179

Renormalization theory of a two dimensional Bose gas: quantum critical point and quasi-condensed state  

E-Print Network [OSTI]

We present a renormalization group construction of a weakly interacting Bose gas at zero temperature in the two-dimensional continuum, both in the quantum critical regime and in the presence of a condensate fraction. The construction is performed within a rigorous renormalization group scheme, borrowed from the methods of constructive field theory, which allows us to derive explicit bounds on all the orders of renormalized perturbation theory. Our scheme allows us to construct the theory of the quantum critical point completely, both in the ultraviolet and in the infrared regimes, thus extending previous heuristic approaches to this phase. For the condensate phase, we solve completely the ultraviolet problem and we investigate in detail the infrared region, up to length scales of the order $(\\lambda^3 \\rho_0)^{-1/2}$ (here $\\lambda$ is the interaction strength and $\\rho_0$ the condensate density), which is the largest length scale at which the problem is perturbative in nature. We exhibit violations to the formal Ward Identities, due to the momentum cutoff used to regularize the theory, which suggest that previous proposals about the existence of a non-perturbative non-trivial fixed point for the infrared flow should be reconsidered.

Serena Cenatiempo; Alessandro Giuliani

2014-07-18T23:59:59.000Z

180

Computational Complexity of interacting electrons and fundamental limitations of Density Functional Theory  

E-Print Network [OSTI]

One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory (DFT) has become the most widely used and successful method for simulating systems of interacting electrons, making their original work one of the most cited in physics. In this letter, we show that the field of computational complexity imposes fundamental limitations on DFT, as an efficient description of the associated universal functional would allow to solve any problem in the class QMA (the quantum version of NP) and thus particularly any problem in NP in polynomial time. This follows from the fact that finding the ground state energy of the Hubbard model in an external magnetic field is a hard problem even for a quantum computer, while given the universal functional it can be computed efficiently using DFT. This provides a clear illustration how the field of quantum computing is useful even if quantum computers would never be built.

Norbert Schuch; Frank Verstraete

2010-09-27T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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.


181

A Self-Consistent Formulation of Quantum Field Theory on $S_{4}$  

E-Print Network [OSTI]

Recent developments in quantum gravity suggest that wormholes may influence the observed values of the constants of nature. The Euclidean formulation of quantum gravity predicts that wormholes induce a probability distribution in the space of possible fundamental constants. This distribution may computed by evaluating the functional integral about the stationary points of the action. In particular, the effective action on a large spherical space may lead to the vanishing of the cosmological constant and possibly determine the values of other constants of nature. The ability to perform calculations involving interacting quantum fields, particularly non-Abelian models, on a four-sphere is vital if one is to investigate this possibility. In this paper we present a self-consistent formulation of field theory on a four-sphere using the angular momentum space representation of $SO(5)$. We give a review of field theory on a sphere and then show how a matrix element prescription in angular momentum space overcomes previous limitations in calculational techniques. The standard one-loop graphs of QED are given as examples.

B. A. Harris; G. C. Joshi

1992-12-02T23:59:59.000Z

182

Theory of adiabatic quantum control in the presence of cavity-photon shot noise  

E-Print Network [OSTI]

Many areas of physics rely upon adiabatic state transfer protocols, allowing a quantum state to be moved between different physical systems for storage and retrieval or state manipulation. However, these state-transfer protocols suffer from dephasing and dissipation. In this thesis we go beyond the standard open-systems treatment of quantum dissipation allowing us to consider non-Markovian environments. We use adiabatic perturbation theory in order to give analytic descriptions for various quantum state-transfer protocols. The leading-order corrections will give rise to additional terms adding to the geometric phase preventing us from achieving a perfect fidelity. We obtain analytical descriptions for the effects of the geometric phase in non-Markovian regimes. The Markovian regime is usually treated by solving a standard Bloch-Redfield master equation, while in the non-Markovian regime, we perform a secular approximation allowing us to obtain a solution to the density matrix without solving master equations. This solution contains all the relevant phase information for our state-transfer protocol. After developing the general theoretical tools, we apply our methods to adiabatic state transfer between a four-level atom in a driven cavity. We explicitly consider dephasing effects due to unavoidable photon shot noise and give a protocol for performing a phase gate. These results will be useful to ongoing experiments in circuit quantum electrodynamics (QED) systems.

Christopher Chamberland

2014-07-28T23:59:59.000Z

183

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

184

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

SciTech Connect (OSTI)

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

Kwok, Yan Ho; Xie, Hang; Yam, Chi Yung; Chen, Guan Hua, E-mail: ghc@everest.hku.hk [Department of Chemistry, The University of Hong Kong, Pokfulam Road (Hong Kong); Zheng, Xiao [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)] [Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)

2013-12-14T23:59:59.000Z

185

Negative energy densities in integrable quantum field theories at one-particle level  

E-Print Network [OSTI]

We study the phenomenon of negative energy densities in quantum field theories with self-interaction. Specifically, we consider a class of integrable models (including the sinh-Gordon model) in which we investigate the expectation value of the energy density in one-particle states. In this situation, we classify the possible form of the stress-energy tensor from first principles. We show that one-particle states with negative energy density generically exist in non-free situations, and we establish lower bounds for the energy density (quantum energy inequalities). Demanding that these inequalities hold reduces the ambiguity in the stress-energy tensor, in some situations fixing it uniquely. Numerical results for the lowest spectral value of the energy density allow us to demonstrate how negative energy densities depend on the coupling constant and on other model parameters.

Bostelmann, Henning

2015-01-01T23:59:59.000Z

186

Negative energy densities in integrable quantum field theories at one-particle level  

E-Print Network [OSTI]

We study the phenomenon of negative energy densities in quantum field theories with self-interaction. Specifically, we consider a class of integrable models (including the sinh-Gordon model) in which we investigate the expectation value of the energy density in one-particle states. In this situation, we classify the possible form of the stress-energy tensor from first principles. We show that one-particle states with negative energy density generically exist in non-free situations, and we establish lower bounds for the energy density (quantum energy inequalities). Demanding that these inequalities hold reduces the ambiguity in the stress-energy tensor, in some situations fixing it uniquely. Numerical results for the lowest spectral value of the energy density allow us to demonstrate how negative energy densities depend on the coupling constant and on other model parameters.

Henning Bostelmann; Daniela Cadamuro

2015-02-05T23:59:59.000Z

187

Quantum Simulations of Lattice Gauge Theories using Ultracold Atoms in Optical Lattices  

E-Print Network [OSTI]

Can high energy physics can be simulated by low-energy, nonrelativistic, many-body systems, such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in particular, they manifest neither local gauge invariance nor Lorentz invariance, which are crucial properties of the quantum field theories which are the building blocks of the standard model of elementary particles. However, it turns out, surprisingly, that there are ways to configure atomic system to manifest both local gauge invariance and Lorentz invariance. In particular, local gauge invariance can arise either as an effective, low energy, symmetry, or as an "exact" symmetry, following from the conservation laws in atomic interactions. Hence, one could hope that such quantum simulators may lead to new type of (table-top) experiments, that shall be used to study various QCD phenomena, as the con?nement of dynamical quarks, phase transitions, and other effects, which are inacc...

Zohar, Erez; Reznik, Benni

2015-01-01T23:59:59.000Z

188

Quasi-Topological Quantum Field Theories and $Z_2$ Lattice Gauge Theories  

E-Print Network [OSTI]

We consider a two parameter family of $Z_2$ gauge theories on a lattice discretization $T(M)$ of a 3-manifold $M$ and its relation to topological field theories. Familiar models such as the spin-gauge model are curves on a parameter space $\\Gamma$. We show that there is a region $\\Gamma_0$ of $\\Gamma$ where the partition function and the expectation value $$ of the Wilson loop for a curve $\\gamma$ can be exactly computed. Depending on the point of $\\Gamma_0$, the model behaves as topological or quasi-topological. The partition function is, up to a scaling factor, a topological number of $M$. The Wilson loop on the other hand, does not depend on the topology of $\\gamma$. However, for a subset of $\\Gamma_0$, $$ depends on the size of $\\gamma$ and follows a discrete version of an area law. At the zero temperature limit, the spin-gauge model approaches the topological and the quasi-topological regions depending on the sign of the coupling constant.

Miguel J. B. Ferreira; Victor A. Pereira; P. Teotonio-Sobrinho

2012-06-11T23:59:59.000Z

189

The harmonic oscillator with dissipation within the theory of open quantum systems  

E-Print Network [OSTI]

Time evolution of the expectation values of various dynamical operators of the harmonic oscillator with dissipation is analitically obtained within the framework of the Lindblad theory for open quantum systems. We deduce the density matrix of the damped harmonic oscillator from the solution of the Fokker-Planck equation for the coherent state representation, obtained from the master equation for the density operator. The Fokker-Planck equation for the Wigner distribution function, subject to either the Gaussian type or the $\\delta$-function type of initial conditions, is also solved by using the Wang-Uhlenbeck method. The obtained Wigner functions are two-dimensional Gaussians with different widths.

A. Isar

2005-08-18T23:59:59.000Z

190

Quantum theory of large amplitude collective motion and the Born-Oppenheimer method  

E-Print Network [OSTI]

We study the quantum foundations of a theory of large amplitude collective motion for a Hamiltonian expressed in terms of canonical variables. In previous work the separation into slow and fast (collective and non-collective) variables was carried out without the explicit intervention of the Born Oppenheimer approach. The addition of the Born Oppenheimer assumption not only provides support for the results found previously in leading approximation, but also facilitates an extension of the theory to include an approximate description of the fast variables and their interaction with the slow ones. Among other corrections, one encounters the Berry vector and scalar potential. The formalism is illustrated with the aid of some simple examples, where the potentials in question are actually evaluated and where the accuracy of the Born Oppenheimer approximation is tested. Variational formulations of both Hamiltonian and Lagrangian type are described for the equations of motion for the slow variables.

Abraham Klein; Niels R. Walet

1993-03-20T23:59:59.000Z

191

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...

192

Relativistic density-functional theory with the optimized effective potential and self-interaction correction: Application to atomic structure calculations (Z=2106)  

E-Print Network [OSTI]

We present a self-interaction-free relativistic density-functional theory (DFT). The theory is based on the extension of our recent nonrelativistic DFT treatment with optimized effective potential (OEP) and self-interaction ...

Chu, Shih-I; Tong, Xiao-Min

1998-02-01T23:59:59.000Z

193

Published in The Theory of the Quantum World (Proceedings of the 25th Solvay Conference on Physics) (eds: David Gross, Marc Henneaux & Alexander Sevrin) Singapore: World  

E-Print Network [OSTI]

1 Published in The Theory of the Quantum World (Proceedings of the 25th Solvay Conference Contribution to Solvay Conference 2011 Like many other limiting connections between physical theories [1, 2

Berry, Michael Victor

194

Three-dimensional theory of quantum memories based on {Lambda}-type atomic ensembles  

SciTech Connect (OSTI)

We develop a three-dimensional theory for quantum memories based on light storage in ensembles of {Lambda}-type atoms, where two long-lived atomic ground states are employed. We consider light storage in an ensemble of finite spatial extent and we show that within the paraxial approximation the Fresnel number of the atomic ensemble and the optical depth are the only important physical parameters determining the quality of the quantum memory. We analyze the influence of these parameters on the storage of light followed by either forward or backward read-out from the quantum memory. We show that for small Fresnel numbers the forward memory provides higher efficiencies, whereas for large Fresnel numbers the backward memory is advantageous. The optimal light modes to store in the memory are presented together with the corresponding spin waves and outcoming light modes. We show that for high optical depths such {Lambda}-type atomic ensembles allow for highly efficient backward and forward memories even for small Fresnel numbers F(greater-or-similar sign)0.1.

Zeuthen, Emil; Grodecka-Grad, Anna; Soerensen, Anders S. [QUANTOP, Danish National Research Foundation Center for Quantum Optics, Niels Bohr Institute, University of Copenhagen, DK-2100 Copenhagen O (Denmark)

2011-10-15T23:59:59.000Z

195

Ambiguities and Subtleties in Fermion Mass Terms in Practical Quantum Field Theory  

E-Print Network [OSTI]

This is a review on structure of the fermion mass terms in quantum field theory, under the perspective of its practical applications in the real physics of Nature -- specifically, we discuss fermion mass structure in the Standard Model of high energy physics, which successfully describes fundamental physics up to the TeV scale. The review is meant to be pedagogical, with detailed mathematics presented beyond the level one can find any easily in the textbooks. The discussions, however, bring up important subtleties and ambiguities about the subject that may be less than well appreciated. In fact, the naive perspective of the nature and masses of fermions as one would easily drawn from the presentations of fermion fields and their equations of motion from a typical textbook on quantum field theory leads to some confusing or even wrong statements which we clarify here. In particular, we illustrate clearly that a Dirac fermion mass eigenstate is mathematically equivalent to two degenerated Majorana fermion mass eigenstates at least so long as the mass terms are concerned. There are further ambiguities and subtleties in the exact description of the eigenstate(s). Especially, for the case of neutrinos, the use of the Dirac or Majorana terminology may be mostly a matter of choice. The common usage of such terminology is rather based on the broken $SU(2)$ charges of the related Weyl spinors hence conventional and may not be unambiguously extended to cover more complicate models.

Yifan Cheng; Otto C. W. Kong

2014-08-05T23:59:59.000Z

196

The Measurement Process in Local Quantum Theory and the EPR Paradox  

E-Print Network [OSTI]

We describe in a qualitative way a possible picture of the Measurement Process in Quantum Mechanics, which takes into account: 1. the finite and non zero time duration T of the interaction between the observed system and the microscopic part of the measurement apparatus; 2. the finite space size R of that apparatus; 3. the fact that the macroscopic part of the measurement apparatus, having the role of amplifying the effect of that interaction to a macroscopic scale, is composed by a very large but finite number N of particles. The conventional picture of the measurement, as an instantaneous action turning a pure state into a mixture, arises only in the limit in which N and R tend to infinity, and T tends to 0. We sketch here a proposed scheme, which still ought to be made mathematically precise in order to analyse its implications and to test it in specific models, where we argue that in Quantum Field Theory this picture should apply to the unique time evolution expressing the dynamics of a given theory, and should comply with the Principle of Locality. We comment on the Einstein Podolski Rosen thought experiment (partly modifying the discussion on this point in an earlier version of this note), reformulated here only in terms of local observables (rather than global ones, as one particle or polarisation observables). The local picture of the measurement process helps to make it clear that there is no conflict with the Principle of Locality.

Sergio Doplicher

2009-08-04T23:59:59.000Z

197

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

E-Print Network [OSTI]

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

Kelly, Aaron; Markland, Thomas E

2015-01-01T23:59:59.000Z

198

The Materials genome : rapid materials screening for renewable energy using high-throughput density functional theory  

E-Print Network [OSTI]

This thesis relates to the emerging field of high-throughput density functional theory (DFT) computation for materials design and optimization. Although highthroughput DFT is a promising new method for materials discovery, ...

Jain, Anubhav, Ph.D. Massachusetts Institute of Technology

2011-01-01T23:59:59.000Z

199

Charge transport, configuration interaction and Rydberg states under density functional theory  

E-Print Network [OSTI]

Density functional theory (DFT) is a computationally efficient formalism for studying electronic structure and dynamics. In this work, we develop DFT-based excited-state methods to study electron transport, Rydberg excited ...

Cheng, Chiao-Lun

2008-01-01T23:59:59.000Z

200

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

Note: This page contains sample records for the topic "theory dft quantum" 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

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

202

Atomic and Molecular Quantum Theory Course Number: C561 23 The Born-Oppenheimer approximation, the Many Electron  

E-Print Network [OSTI]

Atomic and Molecular Quantum Theory Course Number: C561 23 The Born-Oppenheimer approximation are required. One powerful approximation is called the Born-Oppenheimer approximation. (It does have some limitations and we will discuss these as well.) The Born-Oppenheimer approximation assumes that the nuclei

Iyengar, Srinivasan S.

203

Asymptotic states and renormalization in Lorentz-violating quantum field theory  

E-Print Network [OSTI]

Asymptotic single-particle states in quantum field theories with small departures from Lorentz symmetry are investigated perturbatively with focus on potential phenomenological ramifications. To this end, one-loop radiative corrections for a sample Lorentz-violating Lagrangian contained in the Standard-Model Extension (SME) are studied at linear order in Lorentz breakdown. It is found that the spinor kinetic operator, and thus the free-particle physics, is modified by Lorentz-violating operators absent from the original Lagrangian. As a consequence of this result, both the standard renormalization procedure as well as the Lehmann-Symanzik-Zimmermann reduction formalism need to be adapted. The necessary adaptations are worked out explicitly at first order in Lorentz-breaking coefficients.

Mauro Cambiaso; Ralf Lehnert; Robertus Potting

2014-09-09T23:59:59.000Z

204

A unified quantum theory II: gravity interacting with Yang-Mills and spinor fields  

E-Print Network [OSTI]

We quantize the interaction of gravity with Yang-Mills and spinor fields, hence offering a quantum theory incorporating all four fundamental forces of nature. Using canonical quantization we obtain solutions of the Wheeler-DeWitt equation in a vector bundle and the method of second quantization leads to a symplectic vector space $(V,\\om)$ and a corresponding CCR representation for the bosonic components and a CAR representation for the fermionic part. The solution space of the Wheeler-DeWitt equation is invariant under gauge transformations and under isometries in the spacelike base space $\\so$ of a given Riemannian metric $\\rho_{ij}$. We also define a net of local subalgebras which satisfy four of the Haag-Kastler axioms.

Claus Gerhardt

2014-03-24T23:59:59.000Z

205

Diffeomorphism invariant Quantum Field Theories of Connections in terms of webs  

E-Print Network [OSTI]

In the canonical quantization of gravity in terms of the Ashtekar variables one uses paths in the 3-space to construct the quantum states. Usually, one restricts oneself to families of paths admitting only finite number of isolated intersections. This assumption implies a limitation on the diffeomorphisms invariance of the introduced structures. In this work, using the previous results of Baez and Sawin, we extend the existing results to a theory admitting all the possible piecewise smooth finite paths and loops. In particular, we $(i)$ characterize the spectrum of the Ashtekar-Isham configuration space, $(ii)$ introduce spin-web states, a generalization of the spin-network states, $(iii)$ extend the diffeomorphism averaging to the spin-web states and derive a large class of diffeomorphism invariant states and finally $(iv)$ extend the 3-geometry operators and the Hamiltonian operator.

Jerzy Lewandowski; Thomas Thiemann

1999-01-07T23:59:59.000Z

206

ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY  

E-Print Network [OSTI]

Chapter 5 ORBITAL-FREE KINETIC-ENERGY DENSITY FUNCTIONAL THEORY Yan Alexander Wang and Emily A Theory (DFT), there was the Thomas-Fermi (TF) model, which uses the electron density ¢¡ r£ (a function-dependent DFT Density-Functional Theory DI density-independent DM1 first-order reduced density matrix EDF energy

Wang, Yan Alexander

207

Benchmark density functional theory calculations for nanoscale conductance  

E-Print Network [OSTI]

Benchmark density functional theory calculations for nanoscale conductance M. Strange,a I. S. The transmission functions are calculated using two different density functional theory methods, namely state density functional theory DFT . The resulting NEGF- DFT formalism provides a numerically efficient

Thygesen, Kristian

208

Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory  

E-Print Network [OSTI]

The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme Hartree-Fock-Bogoliubov (CHFB) variant. The ALM allows precise calculations of multidimensional energy surfaces in the space of collective coordinates that are needed to, e.g., determine fission pathways and saddle points; it improves accuracy of computed derivatives with respect to collective variables that are used to determine collective inertia; and is well adapted to supercomputer applications.

A. Staszczak; M. Stoitsov; A. Baran; W. Nazarewicz

2010-07-21T23:59:59.000Z

209

Bohr - Planck quantum theory, (Tesla) magnetic monopoles and fine structure constant  

E-Print Network [OSTI]

In this work we apply Bohr-Planck (Old quantum atomic and radiation) theory, i.e. and quasi-classical methods for analysis of the magnetic monopoles and other problems. We reproduce exactly some basic elements of the Dirac magnetic monopoles theory, especially Dirac electric/magnetic charge quantization condition. Also, we suggest a new, effective, simply called Tesla model (for analogy with positions of the solenoids by Tesla inductive motor) of the magnetic monopole instead of usual effective Dirac model (half-infinite, very tinny solenoid) of the magnetic monopole. In our, i.e. Tesla model we use three equivalent tiny solenoids connected in series with a voltage source. One end of any solenoid is placed at the circumference of a circle and solenoids are directed radial toward circle center. Length of any solenoid is a bit smaller than finite circle radius so that other end of any solenoid is very close to the circle center. Angles between neighboring solenoids equal $120^{\\circ}$. All this implies that, practically, there is no magnetic field, or, magnetic pole, e.g. $S$, in the circle center, and that whole system holds only other, $N$ magnetic pole, at the ends of the solenoids at circle circumference. Finally, we reproduce relatively satisfactory value of the fine structure constant using Planck, i.e. Bose-Einstein statistics and Wien displacement law.

Vladan Pankovic; Darko V. Kapor; Stevica Djurovic; Miodrag Krmar

2014-10-17T23:59:59.000Z

210

Engineering of Quantum Hall Effect from Type IIA String Theory on The K3 Surface  

E-Print Network [OSTI]

Using D-brane configurations on the K3 surface, we give six dimensional type IIA stringy realizations of the Quantum Hall Effect (QHE) in 1+2 dimensions. Based on the vertical and horizontal lines of the K3 Hodge diamond, we engineer two different stringy realizations. The vertical line presents a realization in terms of D2 and D6-branes wrapping the K3 surface. The horizontal one is associated with hierarchical stringy descriptions obtained from a quiver gauge theory living on a stack of D4-branes wrapping intersecting 2-spheres embedded in the K3 surface with deformed singularities. These geometries are classified by three kinds of the Kac-Moody algebras: ordinary, i.e finite dimensional, affine and indefinite. We find that no stringy QHE in 1+2 dimensions can occur in the quiver gauge theory living on intersecting 2-spheres arranged as affine Dynkin diagrams. Stringy realizations of QHE can be done only for the finite and indefinite geometries. In particular, the finite Lie algebras give models with fractional filling fractions, while the indefinite ones classify models with negative filling fractions which can be associated with the physics of holes in the graphene.

Adil Belhaj; Antonio Segui

2010-07-02T23:59:59.000Z

211

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...

212

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...

213

Hypercomplex Algebras and their application to the mathematical formulation of Quantum Theory  

E-Print Network [OSTI]

Quantum theory (QT), namely in terms of Schr\\"odinger's 1926 wave functions in general requires complex numbers to be formulated. However, it soon turned out to even require some hypercomplex algebra. Incorporating Special Relativity leads to an equation (Dirac 1928) requiring pairwise anti-commuting coefficients, usually $4\\times 4$ matrices. A unitary ring of square matrices is an associative hypercomplex algebra by definition. Since only the algebraic properties and relations of the elements matter, we replace the matrices by biquaternions. In this paper, we first consider the basics of non-relativistic and relativistic QT. Then we introduce general hypercomplex algebras and also show how a relativistic quantum equation like Dirac's one can be formulated using biquaternions. Subsequently, some algebraic preconditions for operations within hypercomplex algebras and their subalgebras will be examined. For our purpose equations akin to Schr\\"odinger's should be able to be set up and solved. Functions of complementary variables should be Fourier transforms of each other. This should hold within a purely non-real subspace which must hence be a subalgebra. Furthermore, it is an ideal denoted by $\\mathcal{J}$. It must be isomorphic to $\\mathbb{C}$, hence containing an internal identity element. The bicomplex numbers will turn out to fulfil these preconditions, and therefore, the formalism of QT can be developed within its subalgebras. We also show that bicomplex numbers encourage the definition of several different kinds of conjugates. One of these treats the elements of $\\mathcal{J}$ like the usual conjugate treats complex numbers. This defines a quantity what we call a modulus which, in contrast to the complex absolute square, remains non-real (but may be called `pseudo-real'). However, we do not conduct an explicit physical interpretation here but we leave this to future examinations.

Torsten Hertig; Jens Philip Hhmann; Ralf Otte

2014-06-04T23:59:59.000Z

214

Quantum field theory in curved graphene spacetimes, Lobachevsky geometry, Weyl symmetry, Hawking effect, and all that  

E-Print Network [OSTI]

The solutions of many issues, of the ongoing efforts to make deformed graphene a tabletop quantum field theory in curved spacetimes, are presented. A detailed explanation of the special features of curved spacetimes, originating from embedding portions of the Lobachevsky plane into $\\mathbf{R}^3$, is given, and the special role of coordinates for the physical realizations in graphene, is explicitly shown, in general, and for various examples. The Rindler spacetime is reobtained, with new important differences with respect to earlier results. The de Sitter spacetime naturally emerges, for the first time, paving the way to future applications in cosmology. The role of the BTZ black hole is also briefly addressed. The singular boundary of the pseudospheres, "Hilbert horizon", is seen to be closely related to event horizon of the Rindler, de Sitter, and BTZ kind. This gives new, and stronger, arguments for the Hawking phenomenon to take place. An important geometric parameter, $c$, overlooked in earlier work, takes here its place for physical applications, and it is shown to be related to graphene's lattice spacing, $\\ell$. It is shown that all surfaces of constant negative curvature, ${\\cal K} = -r^{-2}$, are unified, in the limit $c/r \\to 0$, where they are locally applicable to the Beltrami pseudosphere. This, and $c = \\ell$, allow us a) to have a phenomenological control on the reaching of the horizon; b) to use spacetimes different than Rindler for the Hawking phenomenon; c) to approach the generic surface of the family. An improved expression for the thermal LDOS is obtained. A non-thermal term for the total LDOS is found. It takes into account: a) the peculiarities of the graphene-based Rindler spacetime; b) the finiteness of a laboratory surface; c) the optimal use of the Minkowski quantum vacuum, through the choice of this Minkowski-static boundary.

Alfredo Iorio; Gaetano Lambiase

2014-12-15T23:59:59.000Z

215

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

SciTech Connect (OSTI)

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

Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Universit di Padova, via Marzolo 8, I35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)] [Dipartimento di Fisica e Astronomia, Universit di Padova, via Marzolo 8, I35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)

2014-03-28T23:59:59.000Z

216

From Quantum Field Theory to Nano-Optics : Refractive Properties of Graphene in a Medium-Strong Magnetic field  

E-Print Network [OSTI]

1-loop quantum corrections are shown to induce large effects on the refraction index n inside a graphene strip in the presence of an external magnetic field B orthogonal to it. To this purpose, we use the tools of Quantum Field Theory to calculate the photon propagator at 1-loop inside graphene in position space, which leads to an effective vacuum polarization in a brane-like theory of photons interacting with massless electrons at locations confined inside the thin strip (its longitudinal spread is considered to be infinite). The effects factorize into quantum ones, controlled by the value of B and that of the electromagnetic coupling alpha, and a "transmittance function" U in which the geometry of the sample and the resulting confinement of electrons play the major roles. We consider photons inside the visible spectrum and magnetic fields in the range 1-20 Teslas. At B=0, quantum effects depend very weakly on alpha and n is essentially controlled by U; we recover, then, an opacity for visible light of the same order of magnitude pi * alpha_{vac} as measured experimentally.

Olivier Coquand; Bruno Machet

2014-07-08T23:59:59.000Z

217

The Casimir effect from the point of view of algebraic quantum field theory  

E-Print Network [OSTI]

We consider a region of Minkowski spacetime bounded either by one or by two parallel, infinitely extended plates orthogonal to a spatial direction and a real Klein-Gordon field satisfying Dirichlet boundary conditions. We quantize these two systems within the algebraic approach to quantum field theory using the so-called functional formalism. As a first step we construct a suitable unital *-algebra of observables whose generating functionals are characterized by a labeling space which is at the same time optimal and separating. Subsequently we give a definition for these systems of Hadamard states and we investigate explicit examples. In the case of a single plate, it turns out that one can build algebraic states via a pull-back of those on the whole Minkowski spacetime, moreover inheriting from them the Hadamard property. When we consider instead two plates, algebraic states can be put in correspondence with those on flat spacetime via the so-called method of images, which we translate to the algebraic setting. For a massless scalar field we show that this procedure works perfectly for a large class of quasi-free states including the Poincar\\'e vacuum and KMS states. Eventually we use our results in both systems to introduce the notion of Wick polynomials, showing that a global extended algebra does not exist. Furthermore we construct explicitly the two-point function and the regularized energy density, showing, moreover, that the outcome is consistent with the standard results of the Casimir effect.

Claudio Dappiaggi; Gabriele Nosari; Nicola Pinamonti

2014-12-03T23:59:59.000Z

218

Theory of terahertz/near-infrared optical mixing in quantum wells in strong magnetic fields Takeshi Inoshita, Junichiro Kono,* and Hiroyuki Sakaki  

E-Print Network [OSTI]

Theory of terahertz/near-infrared optical mixing in quantum wells in strong magnetic fields TakeshiAs quantum wells illuminated simultaneously by near-infrared and terahertz THz radiation in strong magnetic the sample is illuminated simul- taneously by THz frequency T) and near-infrared fre- quency N) radiation

Kono, Junichiro

219

Quantum theory, gravity, and the standard model of particle physics : using the hints of today to build the final theory of tomorrow  

E-Print Network [OSTI]

When a mountaineer is ascending one of the great peaks of the Himalayas she knows that an entirely new vista awaits her at the top, whose ramifications will be known only after she gets there. Her immediate goal though, is to tackle the obstacles on the way up, and reach the summit. In a similar vein, one of the immediate goals of contemporary theoretical physics is to build a quantum, unified description of general relativity and the standard model of particle physics. Once that peak has been reached, a new (yet unknown) vista will open up. In this essay I propose a novel approach towards this goal. One must address and resolve a fundamental unsolved problem in the presently known formulation of quantum theory : the unsatisfactory presence of an external classical time in the formulation. Solving this problem takes us to the very edge of theoretical physics as we know it today!

T. P. Singh

2010-01-19T23:59:59.000Z

220

Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions  

E-Print Network [OSTI]

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the computation of condensed phase systems, their excited states, and the evaluation of many-body interactions between the subsystems. As subsystem DFT is in principle an exact theory, any advance in this field can have a dual role. One is the possible applicability of a resulting method in practical calculations. The other is the possibility of shedding light on some quantum-mechanical phenomenon which is more easily treated by subdividing a supersystem into subsystems. An example of the latter is many-body interactions. In the discussion, we present some recent work from our research group as well as some new results, casting them in the current state-of-the-art in this review as comprehensively as possible.

Krishtal, Alisa; Genova, Alessandro; Pavanello, Michele

2015-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

E-Print Network 3.0 - ab initio quantum Sample Search Results  

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

codes. HPCS application: o The problem: The ab initio molecular dynamics... Density Functional Theory (DFT) based ab ... Source: Southern California, University of -...

222

A Proposed Alternative Low Energy Quantum Field Theory of Gravity Based on a Bose-Einstein Condensate Effect  

E-Print Network [OSTI]

An alternative quantum field theory for gravity is proposed for low energies based on an attractive effect between contaminants in a Bose-Einstein Condensate rather than on particle exchange. In the ``contaminant in condensate effect," contaminants cause a potential in an otherwise uniform condensate, forcing the condensate between two contaminants to a higher energy state. The energy of the system decreases as the contaminants come closer together, causing an attractive force between contaminants. It is proposed that mass-energy may have a similar effect on Einstein's space-time field, and gravity is quantized by the same method by which the contaminant in condensate effect is quantized. The resulting theory is finite and, if a physical condensate is assumed to underly the system, predictive. However, the proposed theory has several flaws at high energies and is thus limited to low energies. Falsifiable predictions are given for the case that the Higgs condensate is assumed to be the condensate underlying gravity.

Alexander Oshmyansky

2007-03-08T23:59:59.000Z

223

Deformations of Quantum Field Theories and the Construction of Interacting Models  

E-Print Network [OSTI]

The subject of this thesis is the rigorous construction of QFT models with nontrivial interaction. Two different approaches in the framework of AQFT are discussed. On the one hand, an inverse scattering problem is considered. A given factorizing S-matrix is thereby taken as the starting point of the construction. The particle spectrum taken into account involves an arbitrary number of massive particle species, transforming under a global gauge group. Starting from known wedge-local auxiliary fields, the transition to local theories is shown. To his end, we make use of the modular nuclearity condition and investigate certain maps from the wedge algebras, generated by the auxiliary fields, to the considered Hilbert space. Under a very plausible conjecture it is shown that these maps are nuclear, which implies the nontriviality of algebras associated with bounded regions in the sense that the Reeh-Schlieder property holds. A large class of integrable models with factorizing S-matrices in 1+1 dimensions can be constructed in this way. Among them are the O(N)-invariant nonlinear sigma-models. Deformation techniques, on the other hand, constitute a method of construction which may be applied in arbitrary spacetime dimensions. This approach starts from a known quantum field theoretic model which is subjected to a certain modification. Here, concretely, the model of a scalar massive Fermion was deformed. The emerging models are based on wedge-local fields, allowing for the computation of the two-particle S-matrix. The resulting scattering matrix depends on the deformation and differs from the one of the initial model. By restricting to 1+1 dimensions, the deformation method yields a large class of integrable models with factorizing S-matrices, including the Sinh-Gordon model.

Sabina Alazzawi

2015-03-03T23:59:59.000Z

224

Theory of Electro-optic Modulation via a Quantum Dot Coupled to a Nano-resonator  

E-Print Network [OSTI]

In this paper, we analyze the performance of an electro-optic modulator based on a single quantum dot strongly coupled to a nano-resonator, where electrical control of the quantum dot frequency is achieved via quantum confined Stark effect. Using realistic system parameters, we show that modulation speeds of a few tens of GHz are achievable with this system, while the energy per switching operation can be as small as 0.5 fJ. In addition, we study the non-linear distortion, and the effect of pure quantum dot dephasing on the performance of the modulator.

Arka Majumdar; Nicolas Manquest; Andrei Faraon; Jelena Vuckovic

2009-11-27T23:59:59.000Z

225

Perturbation Theory Based on Darboux Transformation on One-Dimensional Dirac Equation in Quantum Computation  

E-Print Network [OSTI]

We present the recent works \\cite{trisetyarso2011} on the application of Darboux transformation on one-dimensional Dirac equation related to the field of Quantum Information and Computation (QIC). The representation of physical system in one-dimensional equation and its transformation due to the Bagrov, Baldiotti, Gitman, and Shamshutdinova (BBGS)-Darboux transformation showing the possibility admitting the concept of relativity and the trade-off of concurrent condition of quantum and classical physics play into the area of QIC. The applications in cavity quantum electrodynamics and on the proposal of quantum transistor are presented.

Agung Trisetyarso

2014-11-23T23:59:59.000Z

226

Six-dimensional supersymmetric gauge theories, quantum cohomology of instanton moduli spaces and gl(N) Quantum Intermediate Long Wave Hydrodynamics  

E-Print Network [OSTI]

We show that the exact partition function of U(N) six-dimensional gauge theory with eight supercharges on C^2 x S^2 provides the quantization of the integrable system of hydrodynamic type known as gl(N) periodic Intermediate Long Wave (ILW). We characterize this system as the hydrodynamic limit of elliptic Calogero-Moser integrable system. We compute the Bethe equations from the effective gauged linear sigma model on S^2 with target space the ADHM instanton moduli space, whose mirror computes the Yang-Yang function of gl(N) ILW. The quantum Hamiltonians are given by the local chiral ring observables of the six-dimensional gauge theory. As particular cases, these provide the gl(N) Benjamin-Ono and Korteweg-de Vries quantum Hamiltonians. In the four dimensional limit, we identify the local chiral ring observables with the conserved charges of Heisenberg plus W_N algebrae, thus providing a gauge theoretical proof of AGT correspondence.

Giulio Bonelli; Antonio Sciarappa; Alessandro Tanzini; Petr Vasko

2014-05-07T23:59:59.000Z

227

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

228

Functional designed to include surface effects in self-consistent density functional theory R. Armiento1,  

E-Print Network [OSTI]

Functional designed to include surface effects in self-consistent density functional theory R 2005 We design a density-functional-theory DFT exchange-correlation functional that enables an accurate density functional theory1 DFT is a method for electronic structure calculations of unparalleled

Armiento, Rickard

229

Non-periodic finite-element formulation of KohnSham density functional theory  

E-Print Network [OSTI]

Non-periodic finite-element formulation of Kohn­Sham density functional theory Phanish-element formulation for Kohn­Sham density functional theory (KS-DFT). We transform the original variational problem, dislocations and crack tips using density functional theory (DFT) at reasonable computational cost by retaining

Ortiz, Michael

230

Accelerating the convergence of the total energy evaluation in density functional theory calculations  

E-Print Network [OSTI]

Accelerating the convergence of the total energy evaluation in density functional theory.1063/1.2821101 I. INTRODUCTION Density functional theory DFT ,1,2 one of the most widely used first functional theory OO-DFT B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 2006 is that the second

Wang, Yan Alexander

231

Density Functional Theory for Superconductors  

E-Print Network [OSTI]

Density Functional Theory for Superconductors N. N. LATHIOTAKIS,1,2 M. A. L. MARQUES,1,2,3 M. LU; density functional theory; critical temperature; exchange and correlation; phonon and theoretical chemistry is density functional theory (DFT). Its foundations were established in the mid-1960s

Gross, E.K.U.

232

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...

233

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,...

234

Quantum theory of dissipation of a harmonic oscillator coupled to a nonequilibrium bath; Wigner-Weisskopf decay and physical spectra  

E-Print Network [OSTI]

We extend the quantum theory of dissipation in the context of system-reservoir model, where the reservoir in question is kept in a nonequilibrium condition. Based on a systematic separation of time scales involved in the dynamics, appropriate generalizations of the fluctuation-dissipation and Einstein's relations have been pointed out. We show that the Wigner-Weisskopf decay of the system mode results in a rate constant which depending on the relaxation of nonequilibrium bath is dynamically modified. We also calculate the time-dependent spectra of a cavity mode with a suitable gain when the cavity is kept in contact with a nonequilibrium bath.

Jyotipratim Ray Chaudhuri; Bimalendu Deb; Gautam Gangopadhyay Deb Shankar Ray

1999-02-15T23:59:59.000Z

235

Taming Density Functional Theory by Coarse-Graining  

E-Print Network [OSTI]

The standard (``fine-grained'') interpretation of quantum density functional theory, in which densities are specified with infinitely-fine spatial resolution, is mathematically unruly. Here, a coarse-grained version of DFT, featuring limited spatial resolution, and its relation to the fine-grained theory in the $L^1\\cap L^3$ formulation of Lieb, is studied, with the object of showing it to be not only mathematically well-behaved, but consonant with the spirit of DFT, practically (computationally) adequate and sufficiently close to the standard interpretation as to accurately reflect its non-pathological properties. The coarse-grained interpretation is shown to be a good model of formal DFT in the sense that: all densities are (ensemble)-V-representable; the intrinsic energy functional $F$ is a continuous function of the density and the representing external potential is the (directional) functional derivative of the intrinsic energy. Also, the representing potential $v[\\rho]$ is quasi-continuous, in that $v[\\rho]\\rho$ is continuous as a function of $\\rho$. The limit of coarse-graining scale going to zero is studied to see if convergence to the non-pathological aspects of the fine-grained theory is adequate to justify regarding coarse-graining as a good approximation. Suitable limiting behaviors or intrinsic energy, densities and representing potentials are found. Intrinsic energy converges monotonically, coarse-grained densities converge uniformly strongly to their low-intrinsic-energy fine-grainings, and $L^{3/2}+L^\\infty$ representability of a density is equivalent to the existence of a convergent sequence of coarse-grained potential/ground-state density pairs.

Paul E. Lammert

2010-08-10T23:59:59.000Z

236

Error Analysis in Nuclear Density Functional Theory  

E-Print Network [OSTI]

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the formation of elements in the universe or the mechanisms that power stars and reactors. The predictive power of the theory depends on the amount of physics embedded in the energy density functional as well as on efficient ways to determine a small number of free parameters and solve the DFT equations. In this article, we discuss the various sources of uncertainties and errors encountered in DFT and possible methods to quantify these uncertainties in a rigorous manner.

Nicolas Schunck; Jordan D. McDonnell; Jason Sarich; Stefan M. Wild; Dave Higdon

2014-07-11T23:59:59.000Z

237

Density-functional theory with optimized effective potential and self-interaction correction for ground states and autoionizing resonances  

E-Print Network [OSTI]

Density-functional theory with optimized effective potential and self-interaction correction-interaction-free density-functional theory DFT for the treatment of both the static prop- erties of the ground states and Sham 2 , the density-functional theory DFT has undergone significant theoretical and computational ad

Chu, Shih-I

238

Density Functional Theory with Correct Long-Range Asymptotic Behavior Roi Baer1,* and Daniel Neuhauser2,  

E-Print Network [OSTI]

Density Functional Theory with Correct Long-Range Asymptotic Behavior Roi Baer1,* and Daniel within density functional theory (DFT) which spawns a class of approximations leading to correct long.043002 PACS numbers: 31.15.Ew, 31.15.Ne, 31.25.Eb, 71.15.Mb Density functional theory (DFT) [1,2] is an in

Baer, Roi

239

Nonequilibrium fluctuations in quantum heat engines: Theory, example, and possible solid state experiments  

E-Print Network [OSTI]

We study the stochastic energetic exchanges in quantum heat engines. Due to microreversibility, these obey a fluctuation relation, called the heat engine fluctuation relation, which implies the Carnot bound: no machine can have an efficiency larger than Carnot's efficiency. The stochastic thermodynamics of a quantum heat engine (including the joint statistics of heat and work and the statistics of efficiency) is illustrated by means of an optimal two-qubit heat engine, where each qubit is coupled to a thermal bath and a two-qubit gate determines energy exchanges between the two qubits. We discuss possible solid state implementations with Cooper pair boxes and flux qubits, quantum gate operations, and fast calorimetric on-chip measurements of single stochastic events.

Michele Campisi; Jukka Pekola; Rosario Fazio

2014-12-02T23:59:59.000Z

240

Fundamental measure density functional theory studies on the freezing of binary hard-sphere and Lennard-Jones mixtures  

E-Print Network [OSTI]

Fundamental measure density functional theory studies on the freezing of binary hard are calculated using the fundamental measure density functional theory. Using the thermodynamic perturbation. INTRODUCTION Density functional theory DFT became a practical the- oretical tool for the calculation

Song, Xueyu

Note: This page contains sample records for the topic "theory dft quantum" 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

Understanding the NMR shifts in paramagnetic transition metal oxides using density functional theory calculations  

E-Print Network [OSTI]

obvious. In this paper, we show by means of density functional theory DFT calcula- tions that a rationalUnderstanding the NMR shifts in paramagnetic transition metal oxides using density functional functional theory DFT calculations in the generalized gradient approximation. For each compound, we calculate

Ceder, Gerbrand

242

The Classical and Quantum Theory of Relativistic p-Branes without Constraints  

E-Print Network [OSTI]

It is shown that a relativistic (i.e. a Poincar{\\' e} invariant) theory of extended objects (called p-branes) is not necessarily invariant under reparametrizations of corresponding $p$-dimensional worldsheets (including worldlines for $p = 0$). Consequnetly, no constraints among the dynamical variables are necessary and quantization is straightforward. Additional degrees of freedom so obtained are given a physical interpretation as being related to membrane's elastic deformations ("wiggleness"). In particular, such a more general, unconstrained theory implies as solutions also those p-brane states that are solutions of the conventional theory of the Dirac-Nambu-Goto type.

Matej Pavsic

1995-01-26T23:59:59.000Z

243

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

244

Elementary particle theory  

SciTech Connect (OSTI)

The present state of the art in elementary particle theory is reviewed. Topics include quantum electrodynamics, weak interactions, electroweak unification, quantum chromodynamics, and grand unified theories. 113 references. (WHK)

Marciano, W.J.

1984-12-01T23:59:59.000Z

245

(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

246

Anomalies and Invertible Field Theories  

E-Print Network [OSTI]

We give a modern geometric viewpoint on anomalies in quantum field theory and illustrate it in a 1-dimensional theory: supersymmetric quantum mechanics. This is background for the resolution of worldsheet anomalies in orientifold superstring theory.

Daniel S. Freed

2014-06-21T23:59:59.000Z

247

1318 Brazilian Journal of Physics, vol. 36, no. 4A, December, 2006 A Bird's-Eye View of Density-Functional Theory  

E-Print Network [OSTI]

of the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in a language of the many excellent more technical reviews available in the literature. Keywords: Density-functional theory of the Brazilian Physical So- ciety [1]. The main text is a description of density-functional theory (DFT

Wu, Zhigang

248

Testing Many-Worlds Quantum Theory By Measuring Pattern Convergence Rates  

E-Print Network [OSTI]

The Born Interpretation of the wave function gives only the relative frequencies as the number of observations approaches infinity. Using the Many-Worlds Interpretation of quantum mechanics, specifically the fact that there must exist other versions of ourselves in the multiverse, I show that the observed frequencies should approach the Born frequencies as 1/N, where N is the number of observations. In the body of the paper I state this convergence rate precisely as AN EASILY TESTABLE FORMULA. We can therefore test the central claim of the MWI by measuring the convergence rate to the final Born frequency. Conversely, the MWI allows us to calculate this convergence rate.

Frank J. Tipler

2008-09-25T23:59:59.000Z

249

Density Functional Theory Models for Radiation Damage  

E-Print Network [OSTI]

Density Functional Theory Models for Radiation Damage S.L. Dudarev EURATOM/CCFE Fusion Association, DFT Abstract Density functional theory models developed over the past decade provide unique phenomena. Density functional theory models have effectively created a new paradigm for the scientific

250

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

251

Theory of Linear Optical Absorption in Diamond Shaped Graphene Quantum Dots  

E-Print Network [OSTI]

In this paper, optical and electronic properties of diamond shaped graphene quantum dots (DQDs) have been studied by employing large-scale electron-correlated calculations. The computations have been performed using the $\\pi$-electron Pariser-Parr-Pople model Hamiltonian, which incorporates long-range Coulomb interactions. The influence of electron-correlation effects on the ground and excited states has been included by means of the configuration-interaction approach, used at various levels. Our calculations have revealed that the absorption spectra are red-shifted with the increasing sizes of quantum dots. It has been observed that the first peak of the linear optical absorption, which represents the optical gap, is not the most intense peak. This result is in excellent agreement with the experimental data, but in stark contrast to the predictions of the tight-binding model, according to which the first peak is the most intense peak, pointing to the importance of electron-correlation effects. Furthermore, a...

Basak, Tista; Shukla, Alok

2015-01-01T23:59:59.000Z

252

Pseudo Euclidean-Signature Harmonic Oscillator, Quantum Field Theory and Vanishing Cosmological Constant  

E-Print Network [OSTI]

The harmonic oscillator in pseudo euclidean space is studied. A straightforward procedure reveals that although such a system may have negative energy, it is stable. In the quantized theory the vacuum state has to be suitably defined and then the zero-point energy corresponding to a positive-signature component is canceled by the one corresponding to a negative-signature component. This principle is then applied to a system of scalar fields. The metric in the space of fields is assumed to have signature (+ + + ... - - -) and it is shown that the vacuum energy, and consequently the cosmological constant, are then exactly zero. The theory also predicts the existence of stable, negative energy field excitations (the so called "exotic matter") which are sources of repulsive gravitational fields, necessary for construction of the time machines and Alcubierre's hyperfast warp drive.

Matej Pavsic

1998-12-15T23:59:59.000Z

253

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

254

Comparison between Gaussian-type orbitals and plane wave ab initio density functional theory modeling of layer silicates: Talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}] as model system  

SciTech Connect (OSTI)

The quantum chemical characterization of solid state systems is conducted with many different approaches, among which the adoption of periodic boundary conditions to deal with three-dimensional infinite condensed systems. This method, coupled to the Density Functional Theory (DFT), has been proved successful in simulating a huge variety of solids. Only in relatively recent years this ab initio quantum-mechanic approach has been used for the investigation of layer silicate structures and minerals. In the present work, a systematic comparison of different DFT functionals (GGA-PBEsol and hybrid B3LYP) and basis sets (plane waves and all-electron Gaussian-type orbitals) on the geometry, energy, and phonon properties of a model layer silicate, talc [Mg{sub 3}Si{sub 4}O{sub 10}(OH){sub 2}], is presented. Long range dispersion is taken into account by DFT+D method. Results are in agreement with experimental data reported in literature, with minimal deviation given by the GTO/B3LYP-D* method regarding both axial lattice parameters and interaction energy and by PW/PBE-D for the unit-cell volume and angular values. All the considered methods adequately describe the experimental talc infrared spectrum.

Ulian, Gianfranco; Valdr, Giovanni, E-mail: giovanni.valdre@unibo.it [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Universit di Bologna Alma Mater Studiorum Piazza di Porta San Donato 1, 40126 Bologna (Italy)] [Dipartimento di Scienze Biologiche e Geologico-Ambientali, Centro di Ricerca Interdisciplinare di Biomineralogia, Cristallografia e Biomateriali, Universit di Bologna Alma Mater Studiorum Piazza di Porta San Donato 1, 40126 Bologna (Italy); Tosoni, Sergio [Departament de Qumica Fsica and Institut de Qumica Terica i Computacional (IQTCUB), Universitat de Barcelona, C/ Mart i Franqus 1, E-08028 Barcelona (Spain)] [Departament de Qumica Fsica and Institut de Qumica Terica i Computacional (IQTCUB), Universitat de Barcelona, C/ Mart i Franqus 1, E-08028 Barcelona (Spain)

2013-11-28T23:59:59.000Z

255

Electronic structure calculations of PbS quantum rods and tubes  

SciTech Connect (OSTI)

We study absorption spectra, optical and HOMO-LUMO gaps, and the density of states for PbS quantum rods (QRs) and tubes (QTs). We find some similarities and also differences in QR and QT properties. For both QRs and QTs, the optical and HOMO-LUMO gaps reach the plateaus for small lengths. We find that tubes are as stable as rods. The optical spectra exhibit a peak that can be due to the electron-hole interaction or be a prototype of an S{sub e}S{sub h} transition in the effective mass approximation. We also calculate the density of states by the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The TDDFT density of states function is shifted towards the red side by 0.5?eV indicating the strong e-h interaction.

Pimachev, Artem; Dahnovsky, Yuri, E-mail: yurid@uwyo.edu [Department of Physics and Astronomy/3905, 1000 E. University Avenue, University of Wyoming Laramie, Wyoming 82071 (United States)

2014-01-28T23:59:59.000Z

256

Quantum theory of collective strong coupling of molecular vibrations with a microcavity mode  

E-Print Network [OSTI]

We develop a quantum mechanical formalism to treat the strong coupling between an electromagnetic mode and a vibrational excitation of an ensemble of organic molecules. By employing a Bloch-Redfield-Wangsness approach, we show that the influence of dephasing-type interactions, i.e., elastic collisions with a background bath of phonons, critically depends on the nature of the bath modes. In particular, for long-range phonons corresponding to a common bath, the dynamics of the "bright state" (the collective superposition of molecular vibrations coupling to the cavity mode) is effectively decoupled from other system eigenstates. For the case of independent baths (or short-range phonons), incoherent energy transfer occurs between the bright state and the uncoupled dark states. However, these processes are suppressed when the Rabi splitting is larger than the frequency range of the bath modes, as achieved in a recent experiment [Shalabney et al., Nat. Commun. 6, 5981 (2015)]. In both cases, the dynamics can thus be described through a single collective oscillator coupled to a photonic mode, making this system an ideal candidate to explore cavity optomechanics at room temperature.

Javier del Pino; Johannes Feist; Francisco J. Garcia-Vidal

2015-02-27T23:59:59.000Z

257

Edge effects in graphene nanostructures: II. Semiclassical theory of spectral fluctuations and quantum transport  

E-Print Network [OSTI]

We investigate the effect of different edge types on the statistical properties of both the energy spectrum of closed graphene billiards and the conductance of open graphene cavities in the semiclassical limit. To this end, we use the semiclassical Green's function for ballistic graphene flakes that we have derived in Reference 1. First we study the spectral two point correlation function, or more precisely its Fourier transform the spectral form factor, starting from the graphene version of Gutzwiller's trace formula for the oscillating part of the density of states. We calculate the two leading order contributions to the spectral form factor, paying particular attention to the influence of the edge characteristics of the system. Then we consider transport properties of open graphene cavities. We derive generic analytical expressions for the classical conductance, the weak localization correction, the size of the universal conductance fluctuations and the shot noise power of a ballistic graphene cavity. Again we focus on the effects of the edge structure. For both, the conductance and the spectral form factor, we find that edge induced pseudospin interference affects the results significantly. In particular intervalley coupling mediated through scattering from armchair edges is the key mechanism that governs the coherent quantum interference effects in ballistic graphene cavities.

J. Wurm; K. Richter; I. Adagideli

2011-11-14T23:59:59.000Z

258

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

259

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

260

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

Note: This page contains sample records for the topic "theory dft quantum" 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

Faddeev-Popov-ghost propagators for Yang-Mills theories and perturbative quantum gravity in the covariant gauge in de Sitter spacetime  

SciTech Connect (OSTI)

The propagators of the Faddeev-Popov (FP) ghosts for Yang-Mills theories and perturbative quantum gravity in the covariant gauge are infrared (IR) divergent in de Sitter spacetime. We point out, however, that the modes responsible for these divergences will not contribute to loop diagrams in computations of time-ordered products in either Yang-Mills theories or perturbative quantum gravity. Therefore, we propose that the IR-divergent FP-ghost propagator should be regularized by a small mass term that is sent to zero in the end of any perturbative calculations. This proposal is equivalent to using the effective FP-ghost propagators, which we present in an explicit form, obtained by removing the modes responsible for the IR divergences. We also make some comments on the corresponding propagators in anti-de Sitter spacetime.

Faizal, Mir; Higuchi, Atsushi [Department of Mathematics, University of York, Heslington, York YO10 5DD (United Kingdom)

2008-09-15T23:59:59.000Z

262

Can a "Hidden Variable'' Quantum Theory Evade the "No-Cloning" Theorem?  

E-Print Network [OSTI]

If YES, then we can look forward to physical realization of superluminal communication, as the original considerations of the ``no-cloning'' theorem were motivated in part as an explanation of why certain schemes for superluminal signaling cannot work. If NO, then it would seem that some aspects of the ``hidden'' variables must be ``intrinsically hidden'', i.e., ``unknowable'', such that ``hidden-variable'' theories belong more to the ``idealist'' than to the ``realist'' school of thought. I pose this question without proposing a definite answer. I am unaware of any commentary on this topic during these 23 years since the formulation of the ``no-cloning'' theorem, but I would be pleased to be enlightened by more knowledgeable readers.

Kirk T. McDonald

2005-10-06T23:59:59.000Z

263

Nonlinear theory of ionic sound waves in a hot quantum-degenerate electron-positron-ion plasma  

SciTech Connect (OSTI)

A collisionless nonmagnetized e-p-i plasma consisting of quantum-degenerate gases of ions, electrons, and positrons at nonzero temperatures is considered. The dispersion equation for isothermal ionic sound waves is derived and analyzed, and an exact expression is obtained for the linear velocity of ionic sound. Analysis of the dispersion equation has made it possible to determine the ranges of parameters in which nonlinear solutions in the form of solitons should be sought. A nonlinear theory of isothermal ionic sound waves is developed and used for obtaining and analyzing the exact solution to the system of initial equations. Analysis has been carried out by the method of the Bernoulli pseudopotential. The ranges of phase velocities of periodic ionic sound waves and soliton velocities are determined. It is shown that in the plasma under investigation, these ranges do not overlap and that the soliton velocity cannot be lower than the linear velocity of ionic sound. The profiles of physical quantities in a periodic wave and in a soliton are constructed, as well as the dependences of the velocity of sound and the critical velocity on the ionic concentration in the plasma. It is shown that these velocities increase with the ion concentration.

Dubinov, A. E., E-mail: dubinov-ae@yandex.ru; Sazonkin, M. A., E-mail: figma@mail.r [Sarov State Physicotechnical Institute (Russian Federation)

2010-11-15T23:59:59.000Z

264

Quantum dynamics with fermion coupled coherent states: Theory and application to electron dynamics in laser fields  

SciTech Connect (OSTI)

We present an alternate version of the coupled-coherent-state method, specifically adapted for solving the time-dependent Schroedinger equation for multielectron dynamics in atoms and molecules. This theory takes explicit account of the exchange symmetry of fermion particles, and it uses fermion molecular dynamics to propagate trajectories. As a demonstration, calculations in the He atom are performed using the full Hamiltonian and accurate experimental parameters. Single- and double-ionization yields by 160-fs and 780-nm laser pulses are calculated as a function of field intensity in the range 10{sup 14}-10{sup 16} W/cm{sup 2}, and good agreement with experiments by Walker et al. is obtained. Since this method is trajectory based, mechanistic analysis of the dynamics is straightforward. We also calculate semiclassical momentum distributions for double ionization following 25-fs and 795-nm pulses at 1.5x10{sup 15} W/cm{sup 2}, in order to compare them with the detailed experiments by Rudenko et al. For this more challenging task, full convergence is not achieved. However, major effects such as the fingerlike structures in the momentum distribution are reproduced.

Kirrander, Adam [Laboratoire Aime Cotton du CNRS, Universite de Paris-Sud, Batiment 505, F-91405 Orsay (France); Shalashilin, Dmitrii V. [School of Chemistry, University of Leeds, Leeds LS2 9JT (United Kingdom)

2011-09-15T23:59:59.000Z

265

Materials Theory, Modeling and Simulation | ORNL  

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

Materials Characterization Materials Theory and Simulation Quantum Monte Carlo Density Functional Theory Monte Carlo Ab Initio Molecular Dynamics Chemical and Materials Theory...

266

THE MANY-ELECTRON ENERGY IN DENSITY FUNCTIONAL THEORY  

E-Print Network [OSTI]

THE MANY-ELECTRON ENERGY IN DENSITY FUNCTIONAL THEORY From Exchange-Correlation Functional Design to the configuration of its electrons. Computer programs based on density functional theory (DFT) can calculate applicable within the field of computational density functional theory. Sammanfattning Att förutsäga

Armiento, Rickard

267

RELATIVISTIC DENSITY FUNCTIONAL THEORY: FOUNDATIONS AND BASIC FORMALISM  

E-Print Network [OSTI]

1 Chapter 10 RELATIVISTIC DENSITY FUNCTIONAL THEORY: FOUNDATIONS AND BASIC FORMALISM E. Engela a An overview of relativistic density functional theory (RDFT) is presented with special emphasis on its field-Cluster schemes in recent years density functional theory (DFT) still represents the method of choice

Engel, Eberhard

268

Integrating Experiment and Theory in Electrochemical Surface Science: Studies on the Molecular Adsorption on Noble-Metal Electrode Surfaces by Density Functional Theory, Electron Spectroscopy, and Electrochemistry  

E-Print Network [OSTI]

Computational techniques based on density functional theory (DFT) and experimental methods based on electrochemistry (EC), electrochemical scanning tunneling microscopy (EC-STM), and high-resolution electron energy loss spectroscopy (HREELS) were...

Javier, Alnald Caintic

2013-08-05T23:59:59.000Z

269

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

270

Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems  

SciTech Connect (OSTI)

We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C{sub 2}, CN, Cr {sub 2}, and NO {sub 2}.

Veeraraghavan, Srikant; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

2014-03-28T23:59:59.000Z

271

Publisher's Note: Correlation of photon pairs from the double Raman amplifier: Generalized analytical quantum Langevin theory (vol 75, pg 013820, 2007)  

E-Print Network [OSTI]

Publisher?s Note: Correlation of photon pairs from the double Raman amplifier: Generalized analytical quantum Langevin theory [Phys. Rev. A 75, 013820 (2007)] C. H. Raymond Ooi, Qingqing Sun, M. Suhail Zubairy, and Marlan O. Scully #1;Received 1... February 2007; published 6 February 2007#2; DOI: 10.1103/PhysRevA.75.029902 PACS number#1;s#2;: 42.50.Dv, 42.50.Gy, 42.50.Lc, 03.67.Mn, 99.10.Fg This paper was published online on 31 January 2007 without all of the author?s corrections incorporated...

Ooi, C. H. Raymond; Sun, Qingqing; Zubairy, M. Suhail; Scully, Marlan O.

2007-01-01T23:59:59.000Z

272

Quantum Dots: Theory  

E-Print Network [OSTI]

conventional conjugate gradient method [44] which is oftensolved using the conjugate gradient method. It turns outsuch as the conjugate gradient method. The atomic structure

Vukmirovic, Nenad

2010-01-01T23:59:59.000Z

273

Spin and Conductance-Peak-Spacing Distributions in Large Quantum Dots: A Density-Functional Theory Study  

E-Print Network [OSTI]

of solid-state physics. A semiconductor quantum dot (QD) [1,2]--a nanodevice in which electron motion was regu- lar in shape [24]. Our aim here is to bridge the gap between the two theoretical approaches

Baranger, Harold U.

274

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

275

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

276

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

277

Screening for high-performance piezoelectrics using high-throughput density functional theory  

E-Print Network [OSTI]

We present a large-scale density functional theory (DFT) investigation of the ABO3 chemical space in the perovskite crystal structure, with the aim of identifying those that are relevant for forming piezoelectric materials. ...

Armiento, Rickard R.

278

PHYSICAL REVIEW C 77, 064308 (2008) Effective shell model Hamiltonians from density functional theory: Quadrupolar and  

E-Print Network [OSTI]

for mapping a self-consistent mean-field theory (also known as density functional theory) onto a shell-state solution of this density functional theory at the Hartree-Fock plus BCS level, an effective shell-consistent mean-field (SCMF) approximation [1], also known as density functional theory (DFT

Bertsch George F.

279

Theory of two-dimensional macroscopic quantum tunneling in a Josephson junction coupled with an LC circuit  

E-Print Network [OSTI]

We investigate classical thermal activation (TA) and macroscopic quantum tunneling (MQT) for a Josephson junction coupled with an LC circuit theoretically. The TA and MQT escape rate are calculated analytically by taking into account the two-dimensional nature of the classical and quantum phase dynamics. We find that the MQT escape rate is largely suppressed by the coupling to the LC circuit. On the other hand, this coupling gives rise to slight reduction of the TA escape rate. These results are relevant for the interpretation of a recent experiment on the MQT and TA phenomena in grain boundary YBCO Josephson junctions.

Shiro Kawabata; Takeo Kato; Thilo Bauch

2009-12-17T23:59:59.000Z

280

Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory  

SciTech Connect (OSTI)

Open-shell singlet diradicals are difficult to model accurately within conventional Kohn?Sham (KS) density-functional theory (DFT). These methods are hampered by spin contamination because the KS determinant wave function is neither a pure spin state nor an eigenfunction of the S2 operator. Here we present a theoretical foray for using single-reference closed-shell ground states to describe diradicals by fractional-spin DFT (FS-DFT). This approach allows direct, self-consistent calculation of electronic properties using the electron density corresponding to the proper spin eigenfunction. The resulting FS-DFT approach is benchmarked against diradical singlet?triplet gaps for atoms and small molecules. We have also applied FS-DFT to the singlet?triplet gaps of hydrocarbon polyacenes.

Ess, Daniel H.; Johnson, E R; Hu, Xiangqian; Yang, W T

2011-01-01T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

PHYSICAL REVIEW B 89, 224507 (2014) Theory of macroscopic quantum tunneling with Josephson-Leggett collective excitations  

E-Print Network [OSTI]

-Leggett collective excitations in multiband superconducting Josephson junctions Hidehiro Asai,1,* Yukihiro Ota,2) in a Josephson junction composed of multiband superconductors, focusing on a phase mode induced by interband I. INTRODUCTION Josephson junctions show phenomena caused by macroscopic-scale quantum coherence

Nori, Franco

282

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

283

Mixed quantum/classical theory of rotationally and vibrationally inelastic scattering in space-fixed and body-fixed reference frames  

SciTech Connect (OSTI)

We formulated the mixed quantum/classical theory for rotationally and vibrationally inelastic scattering process in the diatomic molecule + atom system. Two versions of theory are presented, first in the space-fixed and second in the body-fixed reference frame. First version is easy to derive and the resultant equations of motion are transparent, but the state-to-state transition matrix is complex-valued and dense. Such calculations may be computationally demanding for heavier molecules and/or higher temperatures, when the number of accessible channels becomes large. In contrast, the second version of theory requires some tedious derivations and the final equations of motion are rather complicated (not particularly intuitive). However, the state-to-state transitions are driven by real-valued sparse matrixes of much smaller size. Thus, this formulation is the method of choice from the computational point of view, while the space-fixed formulation can serve as a test of the body-fixed equations of motion, and the code. Rigorous numerical tests were carried out for a model system to ensure that all equations, matrixes, and computer codes in both formulations are correct.

Semenov, Alexander; Babikov, Dmitri, E-mail: dmitri.babikov@mu.edu [Chemistry Department, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881 (United States)] [Chemistry Department, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881 (United States)

2013-11-07T23:59:59.000Z

284

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

285

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

286

Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction  

E-Print Network [OSTI]

Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron 2006 A practical computational scheme based on time-dependent density functional theory TDDFT density functional theory22 TDDFT . Density functional theory DFT 23 with the Kohn-Sham reference kinetic

Lin, Xi

287

Generalized quantum defect methods in quantum chemistry  

E-Print Network [OSTI]

The reaction matrix of multichannel quantum defect theory, K, gives a complete picture of the electronic structure and the electron - nuclear dynamics for a molecule. The reaction matrix can be used to examine both bound ...

Altunata, Serhan

2006-01-01T23:59:59.000Z

288

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

289

Multicomponent density-functional theory for electrons and nuclei Thomas Kreibich  

E-Print Network [OSTI]

Multicomponent density-functional theory for electrons and nuclei Thomas Kreibich Institut für a general multicomponent density-functional theory in which electrons and nuclei are treated completely , 71.10. w I. INTRODUCTION Density-functional theory DFT is among the most suc- cessful approaches

Gross, E.K.U.

290

On the Floquet formulation of time-dependent density functional theory  

E-Print Network [OSTI]

On the Floquet formulation of time-dependent density functional theory Neepa T. Maitra *, Kieron by Elsevier Science B.V. Ground-state density functional theory (DFT) [1] has been tremendously successful generalized ground-state density functional theory to time-dependent problems (TDDFT) [4]. TDDFT has become

291

Electronic Structure: Density Functional Theory S. Kurth, M. A. L. Marques, and E. K. U. Gross  

E-Print Network [OSTI]

Electronic Structure: Density Functional Theory S. Kurth, M. A. L. Marques, and E. K. U. Gross: July 5, 2003) PACS numbers: 71.15.Mb, 31.15.Ew 1 #12;I. INTRODUCTION Density functional theory (DFT systems becomes prohibitive. A different approach is taken in density functional theory where, instead

Gross, E.K.U.

292

Spin-Multiplet Energies from Time-Dependent Density-Functional Theory  

E-Print Network [OSTI]

Spin-Multiplet Energies from Time-Dependent Density-Functional Theory M. Petersilka and E, density-functional theory (DFT) [1, 2, 3, 4, 5] has enjoyed increas- ing popularity in the #12;eld energies which is based on time-dependent density- functional theory (TDDFT) [26]. In the linear response

Gross, E.K.U.

293

Weighted density functional theory of the solvophobic effect Sean X. Sun  

E-Print Network [OSTI]

Weighted density functional theory of the solvophobic effect Sean X. Sun Department of Chemistry be obtained from experimental data. Using these elements, we construct a spatial density functional theory naturally be cast in a simple picture based on the density functional theory DFT description of liquids

Sun, Sean

294

Efficient computation of the coupling matrix in Time-Dependent Density Functional Theory  

E-Print Network [OSTI]

Efficient computation of the coupling matrix in Time-Dependent Density Functional Theory Emmanuel arising in time-dependent density functional theory. The two important aspects involved, solution- dopotentials within density functional theory (DFT) [1]. This approach has been used to predict mechanical

Lorin, Emmanuel

295

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

296

The Euler and Grace-Danielsson inequalities for nested triangles and tetrahedra: a derivation and generalisation using quantum information theory  

E-Print Network [OSTI]

We derive several results in classical Euclidean elementary geometry using the steering ellipsoid formalism from quantum mechanics. This gives a physically motivated derivation of very non-trivial geometric results, some of which are entirely new. We consider a sphere of radius $r$ contained inside another sphere of radius $R$, with the sphere centres separated by distance $d$. When does there exist a nested tetrahedron circumscribed about the smaller sphere and inscribed in the larger? We derive the Grace-Danielsson inequality $d^2 \\leq (R+r)(R-3r)$ as the sole necessary and sufficient condition for the existence of a nested tetrahedron. Our method also gives the condition $d^2 \\leq R(R-2r)$ for the existence of a nested triangle in the analogous 2-dimensional scenario. These results imply the Euler inequality in 2 and 3 dimensions. Furthermore, we formulate a new inequality that applies to the more general case of ellipses and ellipsoids.

Antony Milne

2014-06-26T23:59:59.000Z

297

Nested Quantum Error Correction Codes  

E-Print Network [OSTI]

The theory of quantum error correction was established more than a decade ago as the primary tool for fighting decoherence in quantum information processing. Although great progress has already been made in this field, limited methods are available in constructing new quantum error correction codes from old codes. Here we exhibit a simple and general method to construct new quantum error correction codes by nesting certain quantum codes together. The problem of finding long quantum error correction codes is reduced to that of searching several short length quantum codes with certain properties. Our method works for all length and all distance codes, and is quite efficient to construct optimal or near optimal codes. Two main known methods in constructing new codes from old codes in quantum error-correction theory, the concatenating and pasting, can be understood in the framework of nested quantum error correction codes.

Zhuo Wang; Kai Sun; Hen Fan; Vlatko Vedral

2009-09-28T23:59:59.000Z

298

Progress on Problem about Quantum Hamming Bound for Impure Quantum Codes  

E-Print Network [OSTI]

A famous open problem in the theory of quantum error-correcting codes is whether or not the parameters of an impure quantum code can violate the quantum Hamming bound for pure quantum codes. We partially solve this problem. We demonstrate that there exists a threshold such that an arbitrary quantum code must obey the quantum Hamming bound whenever . We list some values of for small d and binary quantum codes.

Zhuo Li; Lijuan Xing

2009-07-22T23:59:59.000Z

299

On the theory of superconductivity  

E-Print Network [OSTI]

The phenomenon of superconductivity has so for defied all attempts of explanation since it was first discovered in 1911. Although two phenomenological theories have been put forward and proved very successful, yet no atomic theories based on quantum...

Cheng, Kai-Chia

300

Quantum Terahertz Electrodynamics and Macroscopic Quantum Tunneling in Layered Superconductors  

E-Print Network [OSTI]

of macroscopic quantum tunneling (MQT) in stacks of intrinsic Josephson junctions. Because of the long numbers: 74.72.Hs, 74.78.Fk The recent surge of interest in stacks of intrinsic Josephson junctions of stacks of Josephson junctions in quantum electronics [6]. This requires a quantum theory capable

Nori, Franco

Note: This page contains sample records for the topic "theory dft quantum" 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

1 Elementary Quantum Chemistry In this introductory chapter we will review some of the fundamental aspects of electronic  

E-Print Network [OSTI]

discussion on density functional theory (DFT) presented in later parts of this book. Our exposition define the potential part of the Hamiltonian and repre- A Chemist's Guide to Density Functional Theory of the fundamental aspects of electronic structure theory in order to lay the foundations for the theoretical

Nielsen, Steven O.

302

Quantum Physics Einstein's Gravity  

E-Print Network [OSTI]

Quantum Physics confronts Einstein's Gravity Matt Visser Physics Department Washington University Saint Louis USA Science Saturdays 13 October 2001 #12; Quantum Physics confronts Einstein's Gravity and with Einstein's theory of gravity (the general relativity) is still the single biggest theoretical problem

Visser, Matt

303

Quantum Gravity and Turbulence  

E-Print Network [OSTI]

We apply recent advances in quantum gravity to the problem of turbulence. Adopting the AdS/CFT approach we propose a string theory of turbulence that explains the Kolmogorov scaling in 3+1 dimensions and the Kraichnan and Kolmogorov scalings in 2+1 dimensions. In the gravitational context, turbulence is intimately related to the properties of spacetime, or quantum, foam.

Vishnu Jejjala; Djordje Minic; Y. Jack Ng; Chia-Hsiung Tze

2010-05-18T23:59:59.000Z

304

Quantum Spacetime Phenomenology  

E-Print Network [OSTI]

I review the current status of phenomenological programs inspired by quantum-spacetime research. I stress in particular the significance of results establishing that certain data analyses provide sensitivity to effects introduced genuinely at the Planck scale. And my main focus is on phenomenological programs that managed to affect the directions taken by studies of quantum-spacetime theories.

Giovanni Amelino-Camelia

2013-06-18T23:59:59.000Z

305

An Underlying Theory for Gravity  

E-Print Network [OSTI]

A new direction to understand gravity has recently been explored by considering classical gravity to be a derived interaction from an underlying theory. This underlying theory would involve new degrees of freedom at a deeper level and it would be structurally different from classical gravitation. It may conceivably be a quantum theory or a non-quantum theory. The relation between this underlying theory and Einstein's gravity is similar to the connection between statistical mechanics and thermodynamics. We discuss the apparent lack of evidence of any quantum nature of gravity in this context.

Yuan K. Ha

2012-08-14T23:59:59.000Z

306

Quantum Robot: Structure, Algorithms and Applications  

E-Print Network [OSTI]

A kind of brand-new robot, quantum robot, is proposed through fusing quantum theory with robot technology. Quantum robot is essentially a complex quantum system and it is generally composed of three fundamental parts: MQCU (multi quantum computing units), quantum controller/actuator, and information acquisition units. Corresponding to the system structure, several learning control algorithms including quantum searching algorithm and quantum reinforcement learning are presented for quantum robot. The theoretic results show that quantum robot can reduce the complexity of O(N^2) in traditional robot to O(N^(3/2)) using quantum searching algorithm, and the simulation results demonstrate that quantum robot is also superior to traditional robot in efficient learning by novel quantum reinforcement learning algorithm. Considering the advantages of quantum robot, its some potential important applications are also analyzed and prospected.

Dao-Yi Dong; Chun-Lin Chen; Chen-Bin Zhang; Zong-Hai Chen

2005-06-18T23:59:59.000Z

307

Assessment of the accuracy of DFT (Density Functional Theory) for the photochromic behavior of dihydroazulene (DHA)  

E-Print Network [OSTI]

Efficient utilization of the sun as a renewable and clean energy source is one of the greatest goals and challenges of this century due to the increasing demand for energy and its environmental impact. Photoactive molecules ...

Ramachandran, Arathi

2012-01-01T23:59:59.000Z

308

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

309

Molecular cavity optomechanics: a theory of plasmon-enhanced Raman scattering  

E-Print Network [OSTI]

The exceptional enhancement of Raman scattering cross-section by localized plasmonic resonances in the near-field of metallic surfaces, nanoparticles or tips has enabled spectrocopic fingerprinting of single-molecules and is widely used in material, chemical and biomedical analysis. Contrasting with this overwhelming practical success, conventional theories based on electromagnetic "hot spots" and electronic or chemical effects cannot account for all experimental observations. Here we present a novel theory of plasmon-enhanced Raman scattering by mapping the problem to cavity optomechanics. Using FEM and DFT simulations we calculate the optomechanical vacuum coupling rate between individual molecules and hot spots of metallic dimers. We find that dynamical backaction of the plasmon on the vibrational mode can lead to amplification of molecular vibrations under blue-detuned laser excitation, thereby revealing an enhancement mechanism not contemplated be- fore. The optomechanical theory provides a quantitative framework for the calculation of enhanced cross-sections, recovers known results, and enables the design of novel systems that leverage dynamical backaction to achieve additional, mode-selective enhancement. It yields a new understanding of plasmon-enhanced Raman scattering and opens a route to molecular quantum optomechanics.

Philippe Roelli; Christophe Galland; Nicolas Piro; Tobias J. Kippenberg

2014-07-06T23:59:59.000Z

310

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory  

E-Print Network [OSTI]

-dissipation theorem with time-dependent density- functional theory. The key ingredient is a renormalization scheme be obtained from time- dependent density-functional theory (TDDFT) through the Dyson equation ð? ¼ KS ð? þ KS density-functional theory (DFT), one needs a rather involved approximation for the xc energy in order

Thygesen, Kristian

311

PHYSICAL REVIEW B 84, 014103 (2011) Screening for high-performance piezoelectrics using high-throughput density functional theory  

E-Print Network [OSTI]

-throughput density functional theory Rickard Armiento,1 Boris Kozinsky,2 Marco Fornari,3 and Gerbrand Ceder1 1-scale density functional theory (DFT) investigation of the ABO3 chemical space in the perovskite crystal-throughput density functional theory19,20 calculations. The last decades have seen a rapid increase of computational

Ceder, Gerbrand

312

in: "Density Functional Theory", edited by R.F. Nalewajski, Topics in Current Chemistry, Vol. 181, p. 81  

E-Print Network [OSTI]

in: "Density Functional Theory", edited by R.F. Nalewajski, Topics in Current Chemistry, Vol. 181, p. 81 Springer­Verlag Berlin Heidelberg 1996 Density functional theory of time­dependent phenomena E of density functional theory (DFT) is to describe an interacting many­particle system exclusively

Gross, E.K.U.

313

Quasiparticle band structure and density-functional theory: Single-particle excitations and band gaps in lattice models  

E-Print Network [OSTI]

ARTICLES Quasiparticle band structure and density-functional theory: Single-particle excitations-particle eigenvalues. Without rigorous basis even for the exact density-functional theory , these are often taken, eigenvalues obtained from density-functional theory DFT , and those from a corresponding LDA. Notable among

Hess, Daryl W.

314

in: "Density Functional Theory", edited by R.F. Nalewajski, Topics in Current Chemistry, Vol. 181, p. 81  

E-Print Network [OSTI]

in: "Density Functional Theory", edited by R.F. Nalewajski, Topics in Current Chemistry, Vol. 181, p. 81 Springer-Verlag Berlin Heidelberg 1996 Density functional theory of time-dependent phenomena E of density functional theory (DFT) is to describe an interacting many-particle system exclusively

Gross, E.K.U.

315

Electronic Structure: Density Functional Theory S. Kurth, M.A.L. Marques, and E. K. U. Gross  

E-Print Network [OSTI]

Electronic Structure: Density Functional Theory S. Kurth, M.A.L. Marques, and E. K. U. Gross: July 5, 2003) PACS numbers: 71.15.Mb, 31.15.Ew 1 #12; I. INTRODUCTION Density functional theory (DFT systems becomes prohibitive. A di#erent approach is taken in density functional theory where, instead

Gross, E.K.U.

316

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

SciTech Connect (OSTI)

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

Pastore, S. [University of South Carolina; Wiringa, Robert B. [ANL; Pieper, Steven C. [ANL; Schiavilla, Rocco [Old Dominion U., JLAB

2014-08-01T23:59:59.000Z

317

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

318

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

319

Quantum operations and codes beyond the Stabilizer-Clifford framework  

E-Print Network [OSTI]

The discovery of quantum error-correcting codes (QECCs) and the theory of fault-tolerant quantum computation (FTQC) have greatly improved the long-term prospects for quantum communication and computation technology. ...

Zeng, Bei, Ph. D. Massachusetts Institute of Technology

2009-01-01T23:59:59.000Z

320

Introduction to Loop Quantum Gravity  

E-Print Network [OSTI]

The questions I have been asked during the 5th International School on Field Theory and Gravitation, have compelled me to give an account of the premises that I consider important for a beginner's approach to Loop Quantum Gravity. After a description of some general arguments and an introduction to the canonical theory of gravity, I review the background independent approach to quantum gravity, giving only a brief survey of Loop Quantum Gravity.

Simone Mercuri

2010-01-08T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

On Halting Process of Quantum Turing Machine  

E-Print Network [OSTI]

We prove that there is no algorithm to tell whether an arbitrarily constructed Quantum Turing Machine has same time steps for different branches of computation. We, hence, can not avoid the notion of halting to be probabilistic in Quantum Turing Machine. Our result suggests that halting scheme of Quantum Turing Machine and quantum complexity theory based upon the existing halting scheme sholud be reexamined.

Takayuki Miyadera; Masanori Ohya

2003-02-07T23:59:59.000Z

322

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

323

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

324

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

SciTech Connect (OSTI)

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

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

2014-01-01T23:59:59.000Z

325

Echo of the Quantum Bounce  

E-Print Network [OSTI]

We identify a signature of quantum gravitational effects that survives from the early universe to the current era: Fluctuations of quantum fields as seen by comoving observers are significantly influenced by the history of the early universe. In particular we show how the existence (or not) of a quantum bounce leaves a trace in the background quantum noise that is not damped and would be non-negligible even nowadays. Furthermore, we estimate an upper bound for the typical energy and length scales where quantum effects are relevant. We discuss how this signature might be observed and therefore used to build falsifiability tests of quantum gravity theories.

Luis J. Garay; Mercedes Martin-Benito; Eduardo Martin-Martinez

2014-02-15T23:59:59.000Z

326

Impact of local stacking on the graphene-impurity interaction: theory and experiments  

E-Print Network [OSTI]

Impact of local stacking on the graphene-impurity interaction: theory and experiments F. Hiebel, P (Dated: January 16, 2014) We investigate the graphene-impurity interaction problem by combining impurity model and density functional theory (DFT) calculations - techniques. We use graphene on the Si

Paris-Sud XI, Universit de

327

Alternative separation of exchange and correlation in density-functional theory R. Armiento*  

E-Print Network [OSTI]

Alternative separation of exchange and correlation in density-functional theory R. Armiento.245120 PACS number s : 71.15.Mb, 31.15.Ew Kohn-Sham KS density-functional theory1 DFT is a successful scheme on this approach by creating and deploying a local-density-approximation-type XC functional. Hence, this work

Armiento, Rickard

328

Density-Functional Theory for Triplet Superconductors K. Capelle E.K.U. Gross  

E-Print Network [OSTI]

Density-Functional Theory for Triplet Superconductors K. Capelle E.K.U. Gross Institut f Introduction The purpose of this work is to generalize the density-functional theory (DFT) for superur Theoretische Physik Universitat Wurzburg Am Hubland D-97074 Wurzburg Germany Abstract The density-functional

Gross, E.K.U.

329

PHYSICAL REVIEW B 89, 155112 (2014) Angular momentum dependent orbital-free density functional theory  

E-Print Network [OSTI]

-free density functional theory (OFDFT) directly solves for the ground-state electron density. It scales of the Hohenberg- Kohn theorems [1], density functional theory (DFT) has gained vast popularity as an extremelyPHYSICAL REVIEW B 89, 155112 (2014) Angular momentum dependent orbital-free density functional

Florian, Libisch

330

Scaled Density Functional Theory Correlation Functionals Mohammed M. Ghouri,a  

E-Print Network [OSTI]

Scaled Density Functional Theory Correlation Functionals Mohammed M. Ghouri,a Saurabh Singh,a and B by Density Functional Theory (DFT)2 correlation functionals without significant deterioration that a simple one parameter scaling of the dynamical correlation energy estimated by the Density Functional

Ramachandran, Bala (Ramu)

331

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

332

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.

333

Atomistic force field for alumina fit to density functional theory  

SciTech Connect (OSTI)

We present a force field for bulk alumina (Al{sub 2}O{sub 3}), which has been parametrized by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory (DFT). We use a functional form that is simpler and computationally more efficient than some existing models of alumina parametrized by a similar technique. Nevertheless, we demonstrate an accuracy of our potential that is comparable to those existing models and to DFT. We present calculations of crystal structures and energies, elastic constants, phonon spectra, thermal expansion, and point defect formation energies.

Sarsam, Joanne [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom) [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); Thomas Young Centre, Imperial College London, London SW7 2AZ (United Kingdom); Finnis, Michael W.; Tangney, Paul, E-mail: p.tangney@imperial.ac.uk [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom) [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); Thomas Young Centre, Imperial College London, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, London SW7 2AZ (United Kingdom)

2013-11-28T23:59:59.000Z

334

Periodic subsystem density-functional theory  

SciTech Connect (OSTI)

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

Genova, Alessandro; Pavanello, Michele, E-mail: m.pavanello@rutgers.edu [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States); Ceresoli, Davide [Department of Chemistry, Rutgers University, Newark, New Jersey 07102 (United States); CNR-ISTM, Institute of Molecular Sciences and Technologies, Milano (Italy)

2014-11-07T23:59:59.000Z

335

Quantum Gravitational Optics  

E-Print Network [OSTI]

In quantum theory, the curved spacetime of Einstein's general theory of relativity acts as a dispersive optical medium for the propagation of light. Gravitational rainbows and birefringence replace the classical picture of light rays mapping out the null geodesics of curved spacetime. Even more remarkably, {\\it superluminal} propagation becomes a real possibility, raising the question of whether it is possible to send signals into the past. In this article, we review recent developments in the quantum theory of light propagation in general relativity and discuss whether superluminal light is compatible with causality.

Graham M Shore

2003-04-15T23:59:59.000Z

336

Composite Photon Theory Versus Elementary Photon Theory  

E-Print Network [OSTI]

The purpose of this paper is to show that the composite photon theory measures up well against the Standard Model's elementary photon theory. This is done by comparing the two theories area by area. Although the predictions of quantum electrodynamics are in excellent agreement with experiment (as in the anomalous magnetic moment of the electron), there are some problems, such as the difficulty in describing the electromagnetic field with the four-component vector potential because the photon has only two polarization states. In most areas the two theories give similar results, so it is impossible to rule out the composite photon theory. Pryce's arguments in 1938 against a composite photon theory are shown to be invalid or irrelevant. Recently, it has been realized that in the composite theory the antiphoton does not interact with matter because it is formed of a neutrino and an antineutrino with the wrong helicity. This leads to experimental tests that can determine which theory is correct.

Walton A. Perkins

2015-03-02T23:59:59.000Z

337

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

338

Analytic energy gradients for constrained DFT-configuration interaction  

SciTech Connect (OSTI)

The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the electronic energy at just a single nuclear configuration, with the gradient of the energy being available only via finite difference. In this paper, we present analytic gradients of the CDFT-CI energy with respect to nuclear coordinates, which gives the potential for accurate geometry optimization and molecular dynamics on both the ground and excited electronic states, a realm which is currently quite challenging for electronic structure theory. We report the performance of CDFT-CI geometry optimization for representative reaction transition states as well as molecules in an excited state. The overall accuracy of CDFT-CI for computing barrier heights is essentially unchanged whether the energies are evaluated at geometries obtained from quadratic configuration-interaction singles and doubles (QCISD) or CDFT-CI, indicating that CDFT-CI produces very good reaction transition states. These results open up tantalizing possibilities for future work on excited states.

Kaduk, Benjamin; Tsuchimochi, Takashi; Van Voorhis, Troy, E-mail: tvan@mit.edu [Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139 (United States)

2014-05-14T23:59:59.000Z

339

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

340

CarParrinello 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 CarParrinello 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 FeO 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 FeO 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

Note: This page contains sample records for the topic "theory dft quantum" 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

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

342

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

343

A high-throughput infrastructure for density functional theory calculations Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, Christopher C. Fischer,  

E-Print Network [OSTI]

A high-throughput infrastructure for density functional theory calculations Anubhav Jain, Geoffroy-throughput computation Density functional theory Materials screening GGA Formation enthalpies a b s t r a c t The use of high-throughput density functional theory (DFT) calculations to screen for new materials and conduct

Ceder, Gerbrand

344

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory  

E-Print Network [OSTI]

and time-dependent density functional theory excitation energies, including charge-transfer excited states energies within time-dependent density functional theory, is systematically evaluated, and optimal values. THEORETICAL BACKGROUND Generalized gradient approximations GGAs in density functional theory DFT are quite

Herbert, John

345

Quantum stabilizer codes and beyond  

E-Print Network [OSTI]

The importance of quantum error correction in paving the way to build a practical quantum computer is no longer in doubt. This dissertation makes a threefold contribution to the mathematical theory of quantum error-correcting codes. Firstly, it extends the framework of an important class of quantum codes -- nonbinary stabilizer codes. It clarifies the connections of stabilizer codes to classical codes over quadratic extension fields, provides many new constructions of quantum codes, and develops further the theory of optimal quantum codes and punctured quantum codes. Secondly, it contributes to the theory of operator quantum error correcting codes also called as subsystem codes. These codes are expected to have efficient error recovery schemes than stabilizer codes. This dissertation develops a framework for study and analysis of subsystem codes using character theoretic methods. In particular, this work establishes a close link between subsystem codes and classical codes showing that the subsystem codes can be constructed from arbitrary classical codes. Thirdly, it seeks to exploit the knowledge of noise to design efficient quantum codes and considers more realistic channels than the commonly studied depolarizing channel. It gives systematic constructions of asymmetric quantum stabilizer codes that exploit the asymmetry of errors in certain quantum channels.

Pradeep Kiran Sarvepalli

2008-10-14T23:59:59.000Z

346

CONFORMAL INVARIANT QUANTUM FIELD THEORY CONFORMAL INVARIANT QUANTUM FIELD THEORY  

E-Print Network [OSTI]

according to \\r( There and below the dotted lines in the bubble may serve to remind one that the amplitude, in which an n-point Green function will be represented by a bubble with n long legs. The dressed 2-point function (propagator) will be represented by a line and sawing off a leg from a bubble means amputation

Boyer, Edmond

347

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

SciTech Connect (OSTI)

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

Gidopoulos, Nikitas I. [ISIS, Rutherford Appleton Laboratory, STFC, Didcot, OX11 0QX, Oxon (United Kingdom)

2011-04-15T23:59:59.000Z

348

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

SciTech Connect (OSTI)

Since its formal inception in 19641965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development.

Becke, Axel D., E-mail: axel.becke@dal.ca [Department of Chemistry, Dalhousie University, 6274 Coburg Rd., P.O. Box 15000, Halifax, Nova Scotia B3H 4R2 (Canada)

2014-05-14T23:59:59.000Z

349

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

SciTech Connect (OSTI)

The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.

Gautam, P.; Gautam, D.; Chaudhary, R. P., E-mail: rpchaudhary65@gmail.com [Sant Longowal Institute of Engineering and Technology, Department of Chemistry (India)

2013-12-15T23:59:59.000Z

350

Introduction to spherical field theory  

E-Print Network [OSTI]

Spherical field theory is a new non-perturbative method for studying quantum field theories. It uses the spherical partial wave expansion to reduce a general d-dimensional Euclidean field theory into a set of coupled one-dimensional systems. The coupled one-dimensional systems are then converted to partial differential equations and solved numerically. We demonstrate the methods of spherical field theory by analyzing Euclidean phi^4 theory in two dimensions.

Dean Lee

1998-11-12T23:59:59.000Z

351

From Classical To Quantum Gravity: Introduction to Loop Quantum Gravity  

E-Print Network [OSTI]

We present an introduction to the canonical quantization of gravity performed in loop quantum gravity, based on lectures held at the 3rd quantum geometry and quantum gravity school in Zakopane in 2011. A special feature of this introduction is the inclusion of new proposals for coupling matter to gravity that can be used to deparametrize the theory, thus making its dynamics more tractable. The classical and quantum aspects of these new proposals are explained alongside the standard quantization of vacuum general relativity in loop quantum gravity.

Kristina Giesel; Hanno Sahlmann

2013-01-02T23:59:59.000Z

352

M5-brane defect and quantum Hall effect in AdS{sub 4}xN(1,1)/N=3 superconformal field theory  

SciTech Connect (OSTI)

We study the d=11 gravity dual AdS{sub 4}xN(1,1) of the d=3 N=3 flavored Chern-Simons-matter theory. In the dual gravity side, we analyze the M5-brane filling AdS{sub 3} inside AdS{sub 4} and derive the quantized Hall conductivity of the dual gauge theory. In the gauge theory side, this M5-brane intersects the gauge theory at the codimension-one defect.

Fujita, Mitsutoshi [Department of Physics, Kyoto University, Kyoto 606-8502 (Japan)

2011-05-15T23:59:59.000Z

353

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

354

Real-time linear response for time-dependent density-functional theory Department of Physical Chemistry and the Lise Meitner Minerva-Center for Quantum Chemistry,  

E-Print Network [OSTI]

Real-time linear response for time-dependent density-functional theory Roi Baer Department a linear-response approach for time-dependent density-functional theories using time-adiabatic functionals ground state. This ground state can be treated using density-functional theory, where the density n0(r) 2

Baer, Roi

355

Macroscopic quantum tunneling in Josephson junctions -  

E-Print Network [OSTI]

Macroscopic quantum tunneling in Josephson junctions - a method to characterise a well-shielded low Theory 5 1. The classical theory of Josephson junctions . . . . . . . . . . . . . . . . . 9 1-Model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 2. Josephson junction dynamics . . . . . . . . . . . . . . . . . . . . . . . . 15 2.1 The basics

Gross, Rudolf

356

Tensor rank problem in statistical high-dimensional data and quantum information theory:their comparisons on the methods and the results  

E-Print Network [OSTI]

Quantum communication is concerned with the complexity of entanglement of a state and statistical data analysis is concerned with the complexity of a model. A common key word for both is "rank". In this paper we will show that both community is tracing the same target and that the methods used are slightly different. Two different methods, the range criterion method from quantum communication and the determinant polynomial method, are shown as an examples.

Toshio Sakata; Lin Chen; Toshio Sumi; Mitsuhiro Miyazaki

2009-11-09T23:59:59.000Z

357

E-Print Network 3.0 - algebraic field theory Sample Search Results  

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

Quantum Field Theories... Quantum Field ... Source: Woit, Peter - Department of Mathematics, Columbia University Collection: Physics 2 Math 249A. Arithmetic of abelian...

358

Global-to-local incompatibility, monogamy of entanglement, and ground-state dimerization: Theory and observability of quantum frustration in systems with competing interactions  

E-Print Network [OSTI]

Frustration in quantum many body systems is quantified by the degree of incompatibility between the local and global orders associated, respectively, to the ground states of the local interaction terms and the global ground state of the total many-body Hamiltonian. This universal measure is bounded from below by the ground-state bipartite block entanglement. For many-body Hamiltonians that are sums of two-body interaction terms, a further inequality relates quantum frustration to the pairwise entanglement between the constituents of the local interaction terms. This additional bound is a consequence of the limits imposed by monogamy on entanglement shareability. We investigate the behavior of local pair frustration in quantum spin models with competing interactions on different length scales and show that valence bond solids associated to exact ground-state dimerization correspond to a transition from generic frustration, i.e. geometric, common to classical and quantum systems alike, to genuine quantum frustration, i.e. solely due to the non-commutativity of the different local interaction terms. We discuss how such frustration transitions separating genuinely quantum orders from classical-like ones are detected by observable quantities such as the static structure factor and the interferometric visibility.

S. M. Giampaolo; B. C. Hiesmayr; F. Illuminati

2015-01-25T23:59:59.000Z

359

Linear Quantum Feedback Networks  

E-Print Network [OSTI]

The mathematical theory of quantum feedback networks has recently been developed for general open quantum dynamical systems interacting with bosonic input fields. In this article we show, for the special case of linear dynamical systems Markovian systems with instantaneous feedback connections, that the transfer functions can be deduced and agree with the algebraic rules obtained in the nonlinear case. Using these rules, we derive the the transfer functions for linear quantum systems in series, in cascade, and in feedback arrangements mediated by beam splitter devices.

J. Gough; R. Gohm; M. Yanagisawa

2008-07-15T23:59:59.000Z

360

Strong reactions in quantum super PDEs. III: Exotic quantum supergravity  

E-Print Network [OSTI]

Following the previous two parts, of a work devoted to encode strong reaction dynamics in the A. Pr\\'astaro's algebraic topology of quantum super PDE's, nonlinear quantum propagators in the observed quantum super Yang-Mills PDE, $\\hat{(YM)}[i]$, are further characterized. In particular, nonlinear quantum propagators with non-zero defect quantum electric-charge, are interpreted as {\\em exotic-quantum supergravity} effects. As an application, the recently discovered bound-state called $Zc(3900)$, is obtained as a neutral quasi-particle, generated in a $Q$-quantum exotic supergravity process. {\\em Quantum entanglement} is justified by means of the algebraic topologic structure of nonlinear quantum propagators. Quantum Cheshire cats are considered as examples of quantum entanglements. Existence theorem for solutions of $\\hat{(YM)}[i]$ admitting negative local temperatures ({\\em quantum thermodynamic-exotic solutions}) is obtained too and related to quantum entanglement. Such exotic solutions are used to encode Universe at the Planck-epoch. It is proved that the Universe's expansion at the Planck epoch is justified by the fact that it is encoded by a nonlinear quantum propagator having thermodynamic quantum exotic components in its boundary. This effect produces also an increasing of energy in the Universe at the Einstein epoch: {\\em Planck-epoch-legacy} on the boundary of our Universe. This is the main source of the Universe's expansion and solves the problem of the non-apparent energy-matter ({\\em dark-energy-matter}) in the actual Universe. Breit-Wheeler-type processes have been proved in the framework of the Pr\\'astaro's algebraic topology of quantum super Yang-Mills PDEs. Numerical comparisons of nonlinear quantum propagators with Weinberg-Salam electroweak theory in Standard Model are given.

Agostino Prstaro

2015-03-23T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

Strong reactions in quantum super PDEs. III: Exotic quantum supergravity  

E-Print Network [OSTI]

Following the previous two parts, of a work devoted to encode strong reaction dynamics in the A. Pr\\'astaro's algebraic topology of quantum super PDE's, nonlinear quantum propagators in the observed quantum super Yang-Mills PDE, $\\hat{(YM)}[i]$, are further characterized. In particular, nonlinear quantum propagators with non-zero defect quantum electric-charge, are interpreted as {\\em exotic-quantum supergravity} effects. As an application, the recently discovered bound-state called $Zc(3900)$, is obtained as a neutral quasi-particle, generated in a $Q$-quantum exotic supergravity process. {\\em Quantum entanglement} is justified by means of the algebraic topologic structure of nonlinear quantum propagators. Quantum Cheshire cats are considered as examples of quantum entanglements. Existence theorem for solutions of $\\hat{(YM)}[i]$ admitting negative local temperatures ({\\em quantum thermodynamic-exotic solutions}) is obtained too and related to quantum entanglement. Such exotic solutions are used to encode Universe at the Planck-epoch. It is proved that the Universe's expansion at the Planck epoch is justified by the fact that it is encoded by a nonlinear quantum propagator having thermodynamic quantum exotic components in its boundary. This effect produces also an increasing of energy in the Universe at the Einstein epoch: {\\em Planck-epoch-legacy} on the boundary of our Universe. This is the main source of the Universe's expansion and solves the problem of the non-apparent energy-matter ({\\em dark-energy-matter}) in the actual Universe. Breit-Wheeler-type processes have been proved in the framework of the Pr\\'astaro's algebraic topology of quantum super Yang-Mills PDEs. Numerical comparisons of nonlinear quantum propagators with Weinberg-Salam electroweak theory in Standard Model are given.

Agostino Prstaro

2015-02-01T23:59:59.000Z

362

Strong reactions in quantum super PDEs. III: Exotic quantum supergravity  

E-Print Network [OSTI]

Following the previous two parts, of a work devoted to encode strong reaction dynamics in the A. Pr\\'astaro's algebraic topology of quantum super PDE's, nonlinear quantum propagators in the observed quantum super Yang-Mills PDE, $\\hat{(YM)}[i]$, are further characterized. In particular, nonlinear quantum propagators with non-zero defect quantum electric-charge, are interpreted as {\\em exotic-quantum supergravity} effects. As an application, the recently discovered bound-state called $Zc(3900)$, is obtained as a neutral quasi-particle, generated in a $Q$-quantum exotic supergravity process. {\\em Quantum entanglement} is justified by means of the algebraic topologic structure of nonlinear quantum propagators. Quantum Cheshire cats are considered as examples of quantum entanglements. Existence theorem for solutions of $\\hat{(YM)}[i]$ admitting negative local temperatures ({\\em quantum thermodynamic-exotic solutions}) is obtained too and related to quantum entanglement. Such exotic solutions are used to encode Universe at the Planck-epoch. It is proved that the Universe's expansion at the Planck epoch is justified by the fact that it is encoded by a nonlinear quantum propagator having thermodynamic quantum exotic components in its boundary. This effect produces also an increasing of energy in the Universe at the Einstein epoch: {\\em Planck-epoch-legacy} on the boundary of our Universe. This is the main source of the Universe's expansion and solves the problem of the non-apparent energy-matter ({\\em dark-energy-matter}) in the actual Universe. Breit-Wheeler-type processes have been proved in the framework of the Pr\\'astaro's algebraic topology of quantum super Yang-Mills PDEs. Numerical comparisons of nonlinear quantum propagators with Weinberg-Salam electroweak theory in Standard Model are given.

Agostino Prstaro

2015-03-10T23:59:59.000Z

363

November 1984 Simplicial Quantum Gravity*  

E-Print Network [OSTI]

November 1984 Simplicial Quantum Gravity* Herbert W. Hamber Institute for Advanced Study Princeton, NJ 08540, USA ABSTRACT Quantum gravity on a lattice in a formulation due to Regge is reviewed in view of possible applications to renormalizable asymptoti­ cally free higher derivative theories of gravity. * Les

Hamber, Herbert W.

364

Self-interaction-free time-dependent density-functional theory for molecular processes in strong fields: High-order harmonic generation of H2 in intense laser fields  

E-Print Network [OSTI]

Self-interaction-free time-dependent density-functional theory for molecular processes in strong work of Hohenberg and Kohn 1 and Kohn and Sham 2 , the steady-state density-functional theory DFT has-electron systems, within the density-functional theory, is much less developed. The central theme of the modern

Chu, Shih-I

365

Quantum Error Correction Beyond Completely Positive Maps  

E-Print Network [OSTI]

By introducing an operator sum representation for arbitrary linear maps, we develop a generalized theory of quantum error correction (QEC) that applies to any linear map, in particular maps that are not completely positive (CP). This theory of "linear quantum error correction" is applicable in cases where the standard and restrictive assumption of a factorized initial system-bath state does not apply.

A. Shabani; D. A. Lidar

2009-10-21T23:59:59.000Z

366

Simulating chemistry using quantum computers  

E-Print Network [OSTI]

The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, now a well-established field, have been applied to chemical problems. We describe algorithms that achieve significant advantages for the electronic-structure problem, the simulation of chemical dynamics, protein folding, and other tasks. Although theory is still ahead of experiment, we outline recent advances that have led to the first chemical calculations on small quantum information processors.

Ivan Kassal; James D. Whitfield; Alejandro Perdomo-Ortiz; Man-Hong Yung; Aln Aspuru-Guzik

2010-07-15T23:59:59.000Z

367

A Foundation of Programming a Multi-Tape Quantum Turing machine  

E-Print Network [OSTI]

The notion of quantum Turing machines is a basis of quantum complexity theory. We discuss a general model of multi-tape, multi-head Quantum Turing machines with multi final states that also allow tape heads to stay still.

Tomoyuki Yamakami

1999-06-23T23:59:59.000Z

368

Quantum measurement and its role in thermodynamics  

E-Print Network [OSTI]

A central goal of the research effort in quantum thermodynamics is the extension of standard thermodynamics to include small-scale and quantum effects. Here we lay out consequences of seeing measurement, one of the central pillars of quantum theory, not merely as a mathematical projection but as a thermodynamic process. We uncover that measurement, a component of any experimental realisation, is accompanied by work and heat contributions and that these are distinct in classical and quantum thermodynamics. Implications are far-reaching, giving a thermodynamic interpretation to quantum coherence, extending the link between thermodynamics and information theory, and providing key input for the construction of a future quantum thermodynamic framework. Repercussions for existing quantum thermodynamic relations that omitted the role of measurement are discussed, including quantum work fluctuation relations and single-shot approaches.

Philipp Kammerlander; Janet Anders

2015-02-09T23:59:59.000Z

369

Loop Quantum Gravity 1. Classical framework : Ashtekar-Barbero connection  

E-Print Network [OSTI]

gravity Why Quantum Gravity ? Gravitation vs. Quantum Physics : the two infinities Gravitation : large Quantum Gravity ? Gravitation vs. Quantum Physics : the two infinities Gravitation : large scales-perturbative renormalization Gravity is not a fundamental theory but it is effective (law energy) · it has to be modified

Sart, Remi

370

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

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 Jun Jul(Summary)morphinanInformation Desert SouthwestTechnologies |November 2011 Mon,Electrocatalysis |FrameworkPredictiveDFT + U

371

Quantum decoherence of the damped harmonic oscillator  

E-Print Network [OSTI]

In the framework of the Lindblad theory for open quantum systems, we determine the degree of quantum decoherence of a harmonic oscillator interacting with a thermal bath. It is found that the system manifests a quantum decoherence which is more and more significant in time. We also calculate the decoherence time and show that it has the same scale as the time after which thermal fluctuations become comparable with quantum fluctuations.

A. Isar

2006-06-27T23:59:59.000Z

372

The Quantum Sphaleron  

E-Print Network [OSTI]

A gravitational instanton is found that can tunnel into a new more stable vacuum phase where diffeomorphism invariance is broken and pitchfork bifurcations develop. This tunnelling process involves a double sphaleron-like transition which is associated with an extra level of quantization which is above that is contained in quantum field theory.

P. F. Gonzalez-Diaz

1993-05-07T23:59:59.000Z

373

Phenomenological Quantum Gravity  

E-Print Network [OSTI]

Planck scale physics represents a future challenge, located between particle physics and general relativity. The Planck scale marks a threshold beyond which the old description of spacetime breaks down and conceptually new phenomena must appear. In the last years, increased efforts have been made to examine the phenomenology of quantum gravity, even if the full theory is still unknown.

S. Hossenfelder

2006-11-01T23:59:59.000Z

374

Resummed Quantum Gravity  

E-Print Network [OSTI]

We present the current status of the a new approach to quantum general relativity based on the exact resummation of its perturbative series as that series was formulated by Feynman. We show that the resummed theory is UV finite and we present some phenomenological applications as well.

B. F. L. Ward

2006-10-18T23:59:59.000Z

375

Stabilizing feedback controls for quantum systems  

E-Print Network [OSTI]

No quantum measurement can give full information on the state of a quantum system; hence any quantum feedback control problem is neccessarily one with partial observations, and can generally be converted into a completely observed control problem for an appropriate quantum filter as in classical stochastic control theory. Here we study the properties of controlled quantum filtering equations as classical stochastic differential equations. We then develop methods, using a combination of geometric control and classical probabilistic techniques, for global feedback stabilization of a class of quantum filters around a particular eigenstate of the measurement operator.

Mazyar Mirrahimi; Ramon van Handel

2005-11-10T23:59:59.000Z

376

Quantum cosmology: a review  

E-Print Network [OSTI]

In quantum cosmology, one applies quantum physics to the whole universe. While no unique version and no completely well-defined theory is available yet, the framework gives rise to interesting conceptual, mathematical and physical questions. This review presents quantum cosmology in a new picture that tries to incorporate the importance of inhomogeneity: De-emphasizing the traditional minisuperspace view, the dynamics is rather formulated in terms of the interplay of many interacting "microscopic" degrees of freedom that describe the space-time geometry. There is thus a close relationship with more-established systems in condensed-matter and particle physics even while the large set of space-time symmetries (general covariance) requires some adaptations and new developments. These extensions of standard methods are needed both at the fundamental level and at the stage of evaluating the theory by effective descriptions.

Bojowald, Martin

2015-01-01T23:59:59.000Z

377

Quantum cosmology: a review  

E-Print Network [OSTI]

In quantum cosmology, one applies quantum physics to the whole universe. While no unique version and no completely well-defined theory is available yet, the framework gives rise to interesting conceptual, mathematical and physical questions. This review presents quantum cosmology in a new picture that tries to incorporate the importance of inhomogeneity: De-emphasizing the traditional minisuperspace view, the dynamics is rather formulated in terms of the interplay of many interacting "microscopic" degrees of freedom that describe the space-time geometry. There is thus a close relationship with more-established systems in condensed-matter and particle physics even while the large set of space-time symmetries (general covariance) requires some adaptations and new developments. These extensions of standard methods are needed both at the fundamental level and at the stage of evaluating the theory by effective descriptions.

Martin Bojowald

2015-01-20T23:59:59.000Z

378

Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems  

E-Print Network [OSTI]

We discuss the applicability of long-range separated density functional theory (DFT) to the prediction of electronic transitions of a particular photocatalytic system based on an Ir(III) photosensitizer (IrPS). Special attention is paid to the charge-transfer properties which are of key importance for the photoexcitation dynamics, but and cannot be correctly described by means of conventional DFT. The optimization of the range-separation parameter is discussed for IrPS including its complexes with electron donors and acceptors used in photocatalysis. Particular attention is paid to the problems arising for a description of medium effects by a polarizable continuum model.

Bokareva, Olga S; Bokarev, Sergey I; Khn, Oliver

2015-01-01T23:59:59.000Z

379

Subsystem real-time Time Dependent Density Functional Theory  

E-Print Network [OSTI]

We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows to partition a larger Kohn-Sham system into a set of smaller, coupled Kohn-Sham systems. Additional to the computational advantage, FDE provides physical insight into the properties of embedded systems and the coupling interactions between them. The extension to rt-TDDFT is done straightforwardly by evolving the Kohn-Sham subsystems in time simultaneously, while updating the embedding potential between the systems at every time step. Two main applications are presented: the explicit excitation energy transfer in real time between subsystems is demonstrated for the case of the Na$_4$ cluster and the effect of the embedding on optical spectra of coupled chromophores. In particular, the importance of including the full dynamic response in the embedding potential is demonstrated.

Krishtal, Alisa; Pavanello, Michele

2015-01-01T23:59:59.000Z

380

Uncertainty Quantification and Propagation in Nuclear Density Functional Theory  

E-Print Network [OSTI]

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

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

2015-03-19T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

Sequential decoupling of negative-energy states in Douglas-Kroll-Hess theory  

E-Print Network [OSTI]

Here, we review the historical development, current status, and prospects of Douglas--Kroll--Hess theory as a quantum chemical relativistic electrons-only theory.

Reiher, Markus

2015-01-01T23:59:59.000Z

382

What are the Hidden Quantum Processes Behind Newton's Laws?  

E-Print Network [OSTI]

We investigate the hidden quantum processes that are responsible for Newton's laws of motion and Newton's universal law of gravity. We apply Electro-Magnetic Quantum Gravity or EMQG to investigate Newtonian classical physics. EQMG is a quantum gravity theory that is manifestly compatible with Cellular Automata (CA) theory, a new paradigm for physical reality. EMQG is also based on a theory of inertia proposed by R. Haisch, A. Rueda, and H. Puthoff, which we modified and called Quantum Inertia (QI). Quantum Inertia theory states that in Newton's 2nd law of motion (F=MA), inertia is caused by the strictly local electrical force interactions bewteen matter (ultimately composed of electrically charged quantum particles) and the surrounding electrically charged virtual particles of the quantum vacuum. When an electrically charged particle is accelerated, an electrical force results between the particle and the surrounding electrically charged virtual particles of the quantum vacuum appears in a direction to oppose...

Ostoma, T; Ostoma, Tom; Trushyk, Mike

1999-01-01T23:59:59.000Z

383

Analysis of trembling hand perfect equilibria in quantum games  

E-Print Network [OSTI]

We analyse Selten's concept of trembling hand perfect equilibria in the context of quantum game theory. We define trembles as mixed quantum strategies by replacing discrete probabilities with probability distribution functions. Explicit examples of analysis are given.

Ireneusz Pakula

2007-05-08T23:59:59.000Z

384

Geodesic multiplication as a tool for classical and quantum gravity  

E-Print Network [OSTI]

Algebraic systems called the local geodesic loops and their tangent Akivis algebras are considered. Their possible role in theory of gravity is considered. Quantum conditions for the infinitesimal quantum events are proposed.

Piret Kuusk; Eugen Paal

2008-03-08T23:59:59.000Z

385

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

386

Mixed quantum/classical theory for inelastic scattering of asymmetric-top-rotor + atom in the body-fixed reference frame and application to the H{sub 2}O + He system  

SciTech Connect (OSTI)

The mixed quantum/classical theory (MQCT) for inelastic molecule-atom scattering developed recently [A. Semenov and D. Babikov, J. Chem. Phys. 139, 174108 (2013)] is extended to treat a general case of an asymmetric-top-rotor molecule in the body-fixed reference frame. This complements a similar theory formulated in the space-fixed reference-frame [M. Ivanov, M.-L. Dubernet, and D. Babikov, J. Chem. Phys. 140, 134301 (2014)]. Here, the goal was to develop an approximate computationally affordable treatment of the rotationally inelastic scattering and apply it to H{sub 2}O + He. We found that MQCT is somewhat less accurate at lower scattering energies. For example, below E = 1000 cm{sup ?1} the typical errors in the values of inelastic scattering cross sections are on the order of 10%. However, at higher scattering energies MQCT method appears to be rather accurate. Thus, at scattering energies above 2000 cm{sup ?1} the errors are consistently in the range of 1%2%, which is basically our convergence criterion with respect to the number of trajectories. At these conditions our MQCT method remains computationally affordable. We found that computational cost of the fully-coupled MQCT calculations scales as n{sup 2}, where n is the number of channels. This is more favorable than the full-quantum inelastic scattering calculations that scale as n{sup 3}. Our conclusion is that for complex systems (heavy collision partners with many internal states) and at higher scattering energies MQCT may offer significant computational advantages.

Semenov, Alexander [Chemistry Department, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881 (United States); PSL Research University, Observatoire de Paris, Sorbonne Universits, UPMC Univ Paris 06, ENS, UCP, CNRS, UMR8112, LERMA, 5 Place Janssen, 92195 Meudon (France); Dubernet, Marie-Lise [PSL Research University, Observatoire de Paris, Sorbonne Universits, UPMC Univ Paris 06, ENS, UCP, CNRS, UMR8112, LERMA, 5 Place Janssen, 92195 Meudon (France); Babikov, Dmitri, E-mail: dmitri.babikov@mu.edu [Chemistry Department, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881 (United States)

2014-09-21T23:59:59.000Z

387

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

388

The Interpretation of Quantum Cosmology and the Problem of Time  

E-Print Network [OSTI]

The development of quantum cosmology, in which Stephen Hawking played a crucial role, has frequently encountered substantial conceptual and technical difficulties related to the problem of time in quantum gravity and to general issues concerning the foundations of quantum theory. In this contribution to Stephen's 60th Birthday Conference, I describe some recent work in which the decoherent histories approach to quantum theory is used to quantize simple cosmological models and perhaps shed some light on some of these difficulties.

J. J. Halliwell

2002-08-08T23:59:59.000Z

389

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

390

Determination of the binding energies of the np Rydberg states of H{sub 2}, HD, and D{sub 2} from high-resolution spectroscopic data by multichannel quantum-defect theory  

SciTech Connect (OSTI)

Multichannel quantum-defect theory (MQDT) is used to calculate the electron binding energies of np Rydberg states of H{sub 2}, HD, and D{sub 2} around n = 60 at an accuracy of better than 0.5?MHz. The theory includes the effects of rovibronic channel interactions and the hyperfine structure, and has been extended to the calculation of the asymmetric hyperfine structure of Rydberg states of a heteronuclear diatomic molecule (HD). Starting values for the eigenquantum-defect parameters of MQDT were extracted from ab initio potential-energy functions for the low-lying p Rydberg states of molecular hydrogen and subsequently refined in a global weighted fit to available experimental data on the singlet and triplet Rydberg states of H{sub 2} and D{sub 2}. The electron binding energies of high-np Rydberg states derived in this work represent important quantities for future determinations of the adiabatic ionization energies of H{sub 2}, HD, and D{sub 2} at sub-MHz accuracy.

Sprecher, Daniel; Merkt, Frdric, E-mail: frederic.merkt@phys.chem.ethz.ch [Laboratorium fr Physikalische Chemie, ETH-Zrich, 8093 Zrich (Switzerland)] [Laboratorium fr Physikalische Chemie, ETH-Zrich, 8093 Zrich (Switzerland); Jungen, Christian [Laboratoire Aim Cotton du CNRS, Universit de Paris-Sud, 91405 Orsay (France)] [Laboratoire Aim Cotton du CNRS, Universit de Paris-Sud, 91405 Orsay (France)

2014-03-14T23:59:59.000Z

391

arbitrary quantum system: Topics by E-print Network  

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

theory. Sergio Giardino 2013-09-10 30 Synthesising arbitrary quantum states in a superconduct-ing resonator Computer Technologies and Information Sciences Websites Summary:...

392

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

393

Quantum Monte Carlo for  

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 MayAtmosphericNuclear Security Administration the1 -the Mid-Infrared at 278, 298, and 323 K. |Quantum Field Theory & GravityQuantum

394

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.; Krger, Sven [Department Chemie and Catalysis Research Center, Technische Universitt Mnchen, 85747 Garching (Germany)] [Department Chemie and Catalysis Research Center, Technische Universitt Mnchen, 85747 Garching (Germany); Rsch, Notker, E-mail: roesch@mytum.de [Department Chemie and Catalysis Research Center, Technische Universitt Mnchen, 85747 Garching (Germany) [Department Chemie and Catalysis Research Center, Technische Universitt Mnchen, 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

395

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

396

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

397

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

SciTech Connect (OSTI)

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

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

2014-12-01T23:59:59.000Z

398

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

399

Turbocharging Quantum Tomography.  

SciTech Connect (OSTI)

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

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

2015-01-01T23:59:59.000Z

400

Theory of light-harvesting in photosynthesis: from structure...  

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

theory and its parametrization by quantum chemicalelectrostatic methods and molecular dynamics simulations. More detailed information can be found at: http:www.jku.at...

Note: This page contains sample records for the topic "theory dft quantum" 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

Theory and fabrication of evanescently-coupled photoluminescent devices  

E-Print Network [OSTI]

This thesis discusses the theory and implementation of evanescently-coupled photoluminescent devices. We demonstrate the feasibility of efficient, spectrally tunable lighting devices through quantum dot photoluminescence. ...

Friend, David Harry

2008-01-01T23:59:59.000Z

402

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

403

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

404

Modern applications of covariant density functional theory  

E-Print Network [OSTI]

Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial deformations. In the second part we discuss a microscopic theory of quantum phase transitions (QPT) based on the relativistic generator coordinate method.

P. Ring; H. Abusara; A. V. Afanasjev; G. A. Lalazissis; T. Niksic; D. Vretenar

2011-09-19T23:59:59.000Z

405

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

406

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

407

Entanglement boosts quantum turbo codes  

E-Print Network [OSTI]

One of the unexpected breakdowns in the existing theory of quantum serial turbo coding is that a quantum convolutional encoder cannot simultaneously be recursive and non-catastrophic. These properties are essential for a quantum turbo code to have an unbounded minimum distance and for its iterative decoding algorithm to converge, respectively. Here, we show that the entanglement-assisted paradigm gives a theoretical and practical "turbo boost" to these codes, in the sense that an entanglement-assisted quantum (EAQ) convolutional encoder can possess both of the aforementioned desirable properties, and simulation results indicate that entanglement-assisted turbo codes can operate reliably in a noise regime 5.5 dB beyond that of standard quantum turbo codes. Entanglement is the resource that enables a convolutional encoder to satisfy both properties because an encoder acting on only information qubits, classical bits, gauge qubits, and ancilla qubits cannot simultaneously satisfy them. We give several examples o...

Wilde, Mark M

2010-01-01T23:59:59.000Z

408

Effective field theory for dilute fermions with pairing  

SciTech Connect (OSTI)

Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory (DFT) for medium and heavy nuclei. An effective action formalism for local composite operators leads to a free-energy functional that includes pairing by applying an inversion method order by order in the EFT expansion. A consistent renormalization scheme is demonstrated for the uniform system through next-to-leading order, which includes induced-interaction corrections to pairing.

Furnstahl, R.J. [Department of Physics, Ohio State University, Columbus, OH 43210 (United States)], E-mail: furnstahl.1@osu.edu; Hammer, H.-W. [Helmholtz-Institut fuer Strahlen- und Kernphysik (Theorie), Universitaet Bonn, Nussallee 14-16, D-53115 Bonn (Germany)], E-mail: hammer@itkp.uni-bonn.de; Puglia, S.J. [SBIG PLC, Berkeley Square House, London W1J 6BR (United Kingdom)], E-mail: spuglia@sbiguk.com

2007-11-15T23:59:59.000Z

409

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

410

FRONTIERS ARTICLE Theory of multiexciton generation in semiconductor nanocrystals  

E-Print Network [OSTI]

FRONTIERS ARTICLE Theory of multiexciton generation in semiconductor nanocrystals Eran Rabani a's function formalism to calculate the efficiency of multiexciton generation in nanocrystal quantum dots multiexciton generation in nanocrystals, are reviewed and rederived from the unified theory as certain

Baer, Roi

411

A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory  

E-Print Network [OSTI]

In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \\textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution functions, coordination numbers, and solvation structures, we found that exact exchange ($E_{\\rm xx}$) and non-local van der Waals (vdW) interactions effectively \\textit{weaken} the interactions between the Cl$^-$ ion and the first solvation shell. With a Cl-O coordination number in excellent agreement with experiment, we found that most configurations generated with vdW-inclusive hybrid DFT exhibit 6-fold coordinated distorted trigonal prism structures, which is indicative of a significantly disordered first solvation shell. By performing a series of band structure calculations on configurations generated from AIMD simulations with varying DFT potentials, we found that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly depend on the un...

Bankura, Arindam; DiStasio, Robert A; Swartz, Charles W; Klein, Michael L; Wu, Xifan

2015-01-01T23:59:59.000Z

412

An intuitive approach to quantum circuit simulation  

E-Print Network [OSTI]

. The theory that motivates the creation and analyses of quantum algorithms is very complicated and often requires extensive knowledge of advanced mathematics such as complex linear algebra, modular arithmetic, and Fourier analysis. This poses much difficulty...

Sensarn, Steven

2013-02-22T23:59:59.000Z

413

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

414

Quantum Gravity Phenomenology and Lorentz Violation  

E-Print Network [OSTI]

If quantum gravity violates Lorentz symmetry, the prospects for observational guidance in understanding quantum gravity improve considerably. This article briefly reviews previous work on Lorentz violation (LV) and discusses aspects of the effective field theory framework for parametrizing LV effects. Current observational constraints on LV are then summarized, focusing on effects in QED at order E/M_Planck.

Ted Jacobson; Stefano Liberati; David Mattingly

2004-04-15T23:59:59.000Z

415

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

416

Born--Oppenheimer decomposition for quantum fields on quantum spacetimes  

E-Print Network [OSTI]

Quantum Field Theory on Curved Spacetime (QFT on CS) is a well established theoretical framework which intuitively should be a an extremely effective description of the quantum nature of matter when propagating on a given background spacetime. If one wants to take care of backreaction effects, then a theory of quantum gravity is needed. It is now widely believed that such a theory should be formulated in a non-perturbative and therefore background independent fashion. Hence, it is a priori a puzzle how a background dependent QFT on CS should emerge as a semiclassical limit out of a background independent quantum gravity theory. In this article we point out that the Born-Oppenheimer decomposition (BOD) of the Hilbert space is ideally suited in order to establish such a link, provided that the Hilbert space representation of the gravitational field algebra satisfies an important condition. If the condition is satisfied, then the framework of QFT on CS can be, in a certain sense, embedded into a theory of quantum gravity. The unique representation of the holonomy-flux algebra underlying Loop Quantum Gravity (LQG) violates that condition. While it is conceivable that the condition on the representation can be relaxed, for convenience in this article we consider a new classical gravitational field algebra and a Hilbert space representation of its restriction to an algebraic graph for which the condition is satisfied. An important question that remains and for which we have only partial answers is how to construct eigenstates of the full gravity-matter Hamiltonian whose BOD is confined to a small neighbourhood of a physically interesting vacuum spacetime.

Kristina Giesel; Johannes Tambornino; Thomas Thiemann

2009-11-27T23:59:59.000Z

417

Quantum Turing Machines: Local Transition, Preparation, Measurement, and Halting  

E-Print Network [OSTI]

Foundations of the theory of quantum Turing machines are investigated. The protocol for the preparation and the measurement of quantum Turing machines is discussed. The local transition functions are characterized for fully general quantum Turing machines. A new halting protocol is proposed without augmenting the halting qubit and is shown to work without spoiling the computation.

Masanao Ozawa

1998-09-14T23:59:59.000Z

418

Orbits of hybrid systems as qualitative indicators of quantum dynamics  

E-Print Network [OSTI]

Hamiltonian theory of hybrid quantum-classical systems is used to study dynamics of the classical subsystem coupled to different types of quantum systems. It is shown that the qualitative properties of orbits of the classical subsystem clearly indicate if the quantum subsystem does or does not have additional conserved observables.

N. Buric; D. B. Popovic; M. Radonjic; S. Prvanovic

2014-03-03T23:59:59.000Z

419

Quantum metrology from a quantum information science perspective  

E-Print Network [OSTI]

We summarise important recent advances in quantum metrology, in connection to experiments in cold gases, trapped cold atoms and photons. First we review simple metrological setups, such as quantum metrology with spin squeezed states, with Greenberger-Horne-Zeilinger states, Dicke states and singlet states. We calculate the highest precision achievable in these schemes. Then, we present the fundamental notions of quantum metrology, such as shot-noise scaling, Heisenberg scaling, the quantum Fisher information and the Cramer-Rao bound. Using these, we demonstrate that entanglement is needed to surpass the shot-noise scaling in very general metrological tasks with a linear interferometer. We discuss some applications of the quantum Fisher information, such as how it can be used to obtain a criterion for a quantum state to be a macroscopic superposition. We show how it is related to the the speed of a quantum evolution, and how it appears in the theory of the quantum Zeno effect. Finally, we explain how uncorrela...

Toth, Geza

2015-01-01T23:59:59.000Z

420

Quantum Noise and Fluctuations in Gravitation and Cosmology  

E-Print Network [OSTI]

We give a short update of our research program on nonequilibrium statistical field theory applied to quantum processes in the early universe and black holes, as well as the development of stochastic gravity theory as an extension of semiclassical gravity and an intermediary in the 'bottom-up' approach to quantum gravity.

B. L. Hu; Albert Roura; Sukanya Sinha; E. Verdaguer

2003-04-16T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

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

422

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

423

Amplification, Redundancy, and the Quantum Chernoff Information  

E-Print Network [OSTI]

Amplification was regarded, since the early days of quantum theory, as a mysterious ingredient that endows quantum microstates with macroscopic consequences, key to the "collapse of the wavepacket", and a way to avoid embarrassing problems exemplified by Schr\\"odinger's cat. Such a bridge between the quantum microworld and the classical world of our experience was postulated ad hoc in the Copenhagen Interpretation. Quantum Darwinism views amplification as replication, in many copies, of the information about quantum states. We show that such amplification is a natural consequence of a broad class of models of decoherence, including the photon environment we use to obtain most of our information. This leads to objective reality via the presence of robust and widely accessible records of selected quantum states. The resulting redundancy (the number of copies deposited in the environment) follows from the Quantum Chernoff Information that quantifies the information transmitted by a typical elementary subsystem of the environment.

Michael Zwolak; C. Jess Riedel; Wojciech H. Zurek

2014-04-12T23:59:59.000Z

424

Heisenberg picture approach to the stability of quantum Markov systems  

SciTech Connect (OSTI)

Quantum Markovian systems, modeled as unitary dilations in the quantum stochastic calculus of Hudson and Parthasarathy, have become standard in current quantum technological applications. This paper investigates the stability theory of such systems. Lyapunov-type conditions in the Heisenberg picture are derived in order to stabilize the evolution of system operators as well as the underlying dynamics of the quantum states. In particular, using the quantum Markov semigroup associated with this quantum stochastic differential equation, we derive sufficient conditions for the existence and stability of a unique and faithful invariant quantum state. Furthermore, this paper proves the quantum invariance principle, which extends the LaSalle invariance principle to quantum systems in the Heisenberg picture. These results are formulated in terms of algebraic constraints suitable for engineering quantum systems that are used in coherent feedback networks.

Pan, Yu, E-mail: yu.pan@anu.edu.au, E-mail: zibo.miao@anu.edu.au; Miao, Zibo, E-mail: yu.pan@anu.edu.au, E-mail: zibo.miao@anu.edu.au [Research School of Engineering, Australian National University, Canberra, ACT 0200 (Australia); Amini, Hadis, E-mail: nhamini@stanford.edu [Edward L. Ginzton Laboratory, Stanford University, Stanford, California 94305 (United States); Gough, John, E-mail: jug@aber.ac.uk [Institute of Mathematics and Physics, Aberystwyth University, SY23 3BZ Wales (United Kingdom); Ugrinovskii, Valery, E-mail: v.ugrinovskii@gmail.com [School of Engineering and Information Technology, University of New South Wales at ADFA, Canberra, ACT 2600 (Australia); James, Matthew R., E-mail: matthew.james@anu.edu.au [ARC Centre for Quantum Computation and Communication Technology, Research School of Engineering, Australian National University, Canberra, ACT 0200 (Australia)

2014-06-15T23:59:59.000Z

425

Prequantum Classical Statistical Field Theory: Fundamentals  

SciTech Connect (OSTI)

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

Khrennikov, Andrei [International Center for Mathematical Modelling in Physics and Cognitive Sciences, Linnaeus University, Vaexjoe, S-35195 (Sweden)

2011-03-28T23:59:59.000Z

426

Strong reactions in quantum super PDE's. I-II  

E-Print Network [OSTI]

This is a work in three parts, devoted to encode strong reactions of the high energy physics, in the algebraic topologic theory of quantum super PDE's, (previously formulated by A. Pr\\'astaro). In particular strong reactions are characterized by means of boundary value problems in quantum super PDE's. In such a way one obtains representations of quantum nonlinear propagators in quantum super PDE's, by means of elementary ones (quantum handle decompositions of quantum nonlinear propagators). These are useful to encode nuclear and subnuclear reactions in quantum physics. Pr\\'astaro's geometric theory of quantum PDE's allows us to obtain constructive and dynamically justified answers to some important open problems in high energy physics.

Agostino Prstaro

2015-02-01T23:59:59.000Z

427

Research program in elementary particle theory, 1980. Progress report  

SciTech Connect (OSTI)

Research is reported for these subject areas: particle physics in relativistic astrophysics and cosmology; phenomenology of weak and electromagnetic interactions; strong interaction physics, QCD, and quark-parton physics; quantum field theory, quantum mechanics and fundamental problems; groups, gauges, and grand unified theories; and supergeometry, superalgebra, and unification. (GHT)

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

1980-01-01T23:59:59.000Z

428

A CLASSIFICATION OF QUANTUM GL(2, C)'S CHRISTIAN OHN  

E-Print Network [OSTI]

A CLASSIFICATION OF QUANTUM GL(2, C)'S CHRISTIAN OHN Abstract. We show that the two-parameter standard quantum GL(2, C) (ex- cept for roots of unity) and the Jordanian quantum GL(2, C) have the "same" representation theory as the (ordinary) group GL(2, C), and that they are the only quantum groups

Ohn, Christian

429

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

430

The minimum distance of classical and quantum turbo-codes  

E-Print Network [OSTI]

We present a theory of quantum stabilizer turbo-encoders with unbounded minimum distance. This theory is presented under a framework common to both classical and quantum turbo-encoding theory. The main conditions to have an unbounded minimum distance are that the inner seed encoder has to be recursive, and either systematic or with a totally recursive truncated decoder. This last condition has been introduced in order to obtain a theory viable in the quantum stabilizer case, since it was known that in this case the inner seed encoder could not be recursive and systematic in the same time.

Abbara, Mamdouh

2011-01-01T23:59:59.000Z

431

The minimum distance of classical and quantum turbo-codes  

E-Print Network [OSTI]

We present a theory of quantum stabilizer turbo-encoders with unbounded minimum distance. This theory is presented under a framework common to both classical and quantum turbo-encoding theory. The main conditions to have an unbounded minimum distance are that the inner seed encoder has to be recursive, and either systematic or with a totally recursive truncated decoder. This last condition has been introduced in order to obtain a theory viable in the quantum stabilizer case, since it was known that in this case the inner seed encoder could not be recursive and systematic in the same time.

Mamdouh Abbara; Jean-Pierre Tillich

2011-09-01T23:59:59.000Z

432

Direct experimental verification of quantum commutation relations for Pauli operators  

E-Print Network [OSTI]

We propose and demonstrate scheme for direct experimental testing of quantum commutation relations for Pauli operators. The implemented device is an advanced quantum processor that involves two programmable quantum gates. Depending on a state of two-qubit program register, we can test either commutation or anti-commutation relations. Very good agreement between theory and experiment is observed, indicating high-quality performance of the implemented quantum processor and reliable verification of commutation relations for Pauli operators.

Xing-Can Yao; Jaromir Fiurasek; He Lu; Wei-Bo Gao; Yu-Ao Chen; Zeng-Bing Chen; Jian-Wei Pan

2010-02-08T23:59:59.000Z

433

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

434

Quantum fields in curved spacetime  

E-Print Network [OSTI]

We review the theory of quantum fields propagating in an arbitrary, classical, globally hyperbolic spacetime. Our review emphasizes the conceptual issues arising in the formulation of the theory and presents known results in a mathematically precise way. Particular attention is paid to the distributional nature of quantum fields, to their local and covariant character, and to microlocal spectrum conditions satisfied by physically reasonable states. We review the Unruh and Hawking effects for free fields, as well as the behavior of free fields in deSitter spacetime and FLRW spacetimes with an exponential phase of expansion. We review how nonlinear observables of a free field, such as the stress-energy tensor, are defined, as well as time-ordered-products. The "renormalization ambiguities" involved in the definition of time-ordered products are fully characterized. Interacting fields are then perturbatively constructed. Our main focus is on the theory of a scalar field, but a brief discussion of gauge fields is included. We conclude with a brief discussion of a possible approach towards a nonperturbative formulation of quantum field theory in curved spacetime and some remarks on the formulation of quantum gravity.

Stefan Hollands; Robert M. Wald

2014-06-10T23:59:59.000Z

435

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

436

Quantum biology on the edge of quantum chaos  

E-Print Network [OSTI]

We give a new explanation for why some biological systems can stay quantum coherent for long times at room temperatures, one of the fundamental puzzles of quantum biology. We show that systems with the right level of complexity between chaos and regularity can increase their coherence time by orders of magnitude. Systems near Critical Quantum Chaos or Metal-Insulator Transition (MIT) can have long coherence times and coherent transport at the same time. The new theory tested in a realistic light harvesting system model can reproduce the scaling of critical fluctuations reported in recent experiments. Scaling of return probability in the FMO light harvesting complex shows the signs of universal return probability decay observed at critical MIT. The results may open up new possibilities to design low loss energy and information transport systems in this Poised Realm hovering reversibly between quantum coherence and classicality.

Gabor Vattay; Stuart Kauffman; Samuli Niiranen

2012-02-29T23:59:59.000Z

437

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

438

An introduction to quantum machine learning  

E-Print Network [OSTI]

Machine learning algorithms learn a desired input-output relation from examples in order to interpret new inputs. This is important for tasks such as image and speech recognition or strategy optimisation, with growing applications in the IT industry. In the last couple of years, researchers investigated if quantum computing can help to improve classical machine learning algorithms. Ideas range from running computationally costly algorithms or their subroutines efficiently on a quantum computer to the translation of stochastic methods into the language of quantum theory. This contribution gives a systematic overview of the emerging field of quantum machine learning. It presents the approaches as well as technical details in an accessable way, and discusses the potential of a future theory of quantum learning.

M. Schuld; I. Sinayskiy; F. Petruccione

2014-09-10T23:59:59.000Z

439

Quantum Darwinism as a Darwinian process  

E-Print Network [OSTI]

The Darwinian nature of Wojciech Zurek's theory of Quantum Darwinism is evaluated against the criteria of a Darwinian process as understood within Universal Darwinism. The characteristics of a Darwinian process are developed including the consequences of accumulated adaptations resulting in adaptive systems operating in accordance with Friston's free energy principle and employing environmental simulations. Quantum theory, as developed in Zurek's research program and encapsulated by his theory of Quantum Darwinism is discussed from the view that Zurek's derivation of the measurement axioms implies that the evolution of a quantum system entangled with environmental entities is determined solely by the nature of the entangled system. There need be no further logical foundation. Quantum Darwinism is found to conform to the Darwinian paradigm in unexpected detail and is thus may be considered a theory within the framework of Universal Darwinism. With the inclusion of Quantum Darwinism within Universal Darwinism and the explanatory power of Darwinian processes extended beyond biology and the social sciences to include the creation and evolution of scientific subject matter within particle physics, atomic physics and chemistry, it is suggested that Universal Darwinism may be considered a candidate 'Theory of Everything' as anticipated by David Deutsch.

John Campbell

2010-01-05T23:59:59.000Z

440

Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts  

SciTech Connect (OSTI)

Donor-acceptor interactions are notoriously difficult and unpredictable for conventional density functional theory (DFT) methodologies. This work presents a reliable computational treatment of gold-ligand interactions of the donor-acceptor type within DFT. These interactions require a proper account of the ionization potential of the electron donor and electron affinity of the electron acceptor. This is accomplished in the Generalized Kohn Sham framework that allows one to relate these properties to the frontier orbitals in DFT via the tuning of range-separated functionals. A donor and an acceptor typically require different tuning schemes. This poses a problem when the binding energies are calculated using the supermolecular method. A two-parameter tuning for the monomer properties ensures that a common functional, optimal for both the donor and the acceptor, is found. A reliable DFT approach for these interactions also takes into account the dispersion contribution. The approach is validated using the water dimer and the (HAuPH{sub 3}){sub 2} aurophilic complex. Binding energies are computed for Au{sub 4} interacting with the following ligands: SCN{sup ?}, benzenethiol, benzenethiolate anion, pyridine, and trimethylphosphine. The results agree for the right reasons with coupled-cluster reference values.

Koppen, Jessica V.; Szcz??niak, Ma?gorzata M., E-mail: bryant@oakland.edu [Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States); Hapka, Micha?; Modrzejewski, Marcin [Faculty of Chemistry, Warsaw University, Pasteura 1, 02-093 Warszawa (Poland); Cha?asi?ski, Grzegorz [Faculty of Chemistry, Warsaw University, Pasteura 1, 02-093 Warszawa (Poland); Department of Chemistry, Oakland University, Rochester, Michigan 48309 (United States)

2014-06-28T23:59:59.000Z

Note: This page contains sample records for the topic "theory dft quantum" 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

Quantum Quandaries: A Category-Theoretic Perspective  

E-Print Network [OSTI]

and water. However, work on topological quantum field theory theory has uncovered a deep analogy between revealed a deep analogy between the two. General relativity makes heavy use of the cat- egory nCob, whose basic concepts. By now it is almost a truism that the project of quantizing gravity may force us

Baez, John

442

Quantum Quandaries: A CategoryTheoretic Perspective  

E-Print Network [OSTI]

and water. However, work on topological quantum field theory theory has uncovered a deep analogy between revealed a deep analogy between the two. General relativity makes heavy use of the cat­ egory nCob, whose basic concepts. By now it is almost a truism that the project of quantizing gravity may force us

Baez, John

443

Dicarboxylate assisted synthesis of the monoclinic heterometallic tetrathiocyanato bridged copper(II) and mercury(II) coordination polymer {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n}: Synthesis, structural, vibration, luminescence, EPR studies and DFT calculations  

SciTech Connect (OSTI)

The synthesis of the monoclinic polymorph of {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n} is reported. The compound, as determined by X-ray diffraction of a twinned crystal, consists of mercury and copper atoms linked by {mu}{sub 1,3}-SCN bridges. The crystal packing shows a highly porous infinite 3D structure. Diagnostic resonances for the SCN{sup -} ligand and metal-ligand bonds in the IR, far-IR and Raman spectra are assigned and discussed. The electronic band structure along with density of states (DOS) calculated by the DFT method indicates that the compound is an indirect band gap semiconductor. The DFT calculations show that the observed luminescence of the compound arises mainly from an excited LLCT state with small MLCT contributions (from the copper to unoccupied {pi}{sup *} orbital of the thiocyanate groups). The X-band EPR spectrum of the powdered sample at room temperature reveals an axial signal with anisotropic g factors consistent with the unpaired electron of Cu(II) ion in the d{sub x}{sup 2}{sub -y}{sup 2} orbital. -- Graphical abstract: Synthesis and X-ray structure determination of the monoclinic {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n} is reported. The IR, far-IR, Raman, photoluminescence as well as EPR spectra of the compound is discussed. Also, the emission and semiconducting behavior of the compound is illustrated through the density functional theory calculation of electronic band structure along with density of states. Display Omitted Research highlights: > The monoclinic {l_brace}Cu[Hg(SCN){sub 4}]{r_brace}{sub n} has been prepared. > The structure of the compound is determined by XRD of a twinned crystal. > The IR, far-IR, Raman, EPR and emission spectra of the compound is investigated. > As shown by DFT calculations, the emission bands of the compound are mainly LLCT. > Small MLCT from the copper to the thiocyanate groups contributes to these bands.

Khandar, Ali Akbar, E-mail: akhandar@yahoo.co [Department of Inorganic Chemistry, Faculty of Chemistry, University of Tabriz, 5166614766 Tabriz (Iran, Islamic Republic of); Klein, Axel [Institut fuer Anorganische Chemie, Universitaet zu Koeln, Greinstrasse 6, 50939 Koeln (Germany); Bakhtiari, Akbar [Department of Inorganic Chemistry, Faculty of Chemistry, University of Tabriz, 5166614766 Tabriz (Iran, Islamic Republic of); Institut fuer Anorganische Chemie, Universitaet zu Koeln, Greinstrasse 6, 50939 Koeln (Germany); Mahjoub, Ali Reza [Department of Chemistry, School of Science, Tarbiat Modares University, P.O. Box 14155-4838 Tehran (Iran, Islamic Republic of); Pohl, Roland W.H. [Institut fuer Anorganische Chemie, Universitaet zu Koeln, Greinstrasse 6, 50939 Koeln (Germany)

2011-02-15T23:59:59.000Z

444

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

445

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.

Lcio Fassarella

2011-09-02T23:59:59.000Z

446

Quantum Spacetime, from a Practitioner's Point of View  

E-Print Network [OSTI]

We argue that theories of quantum gravity constructed with the help of (Causal) Dynamical Triangulations have given us the most informative, quantitative models to date of quantum spacetime. Most importantly, these are derived dynamically from nonperturbative and background-independent quantum theories of geometry. In the physically relevant case of four spacetime dimensions, the ansatz of Causal Dynamical Triangulations produces - from a fairly minimal set of quantum field-theoretic inputs - an emergent spacetime which macroscopically looks like a de Sitter universe, and on Planckian scales possesses unexpected quantum properties. Important in deriving these results are a regularized version of the theory, in which the quantum dynamics is well defined, can be studied with the help of numerical Monte Carlo methods and extrapolated to infinite lattice volumes.

J. Ambjorn; S. Jordan; J. Jurkiewicz; R. Loll

2013-02-09T23:59:59.000Z

447

Quantum Exclusion of Positive Cosmological Constant?  

E-Print Network [OSTI]

We show that a positive cosmological constant is incompatible with the quantum-corpuscular resolution of de Sitter metric in form of a coherent state. The reason is very general and is due to the quantum self-destruction of the coherent state because of the scattering of constituent graviton quanta. This process creates an irreversible quantum clock, which precludes eternal de Sitter. It also eliminates the possibility of Boltzmann brains and Poincare recurrences. This effect is expected to be part of any microscopic theory that takes into account the quantum corpuscular structure of the cosmological background. This observation puts the cosmological constant problem in a very different light, promoting it, from a naturalness problem, into a question of quantum consistency. We are learning that quantum gravity cannot tolerate exceedingly-classical sources.

Gia Dvali; Cesar Gomez

2014-12-27T23:59:59.000Z

448

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

449

Hardy's non-locality and generalized non-local theory  

E-Print Network [OSTI]

Hardy's non-locality theorem for multiple two-level systems is explored in the context of generalized nonlocal theory. We find nonlocal but non-signaling probabilities, providing Hardy's nonlocal argument, which are higher than those in Quantum Mechanics. Maximum probability of success of Hardy's argument is obtained for three two-level systems in quantum as well as in a more generalized theory. Interestingly, the maximum in the nonlocal generalized theory for both the cases turns out to be same.

Sujit K. Choudhary; Sibasish Ghosh; Guruprasad Kar; Samir Kunkri; Ramij Rahaman; Anirban Roy

2011-10-31T23:59:59.000Z

450

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

451

Quantum Dissipative Systems and Feedback Control Design by Interconnection  

E-Print Network [OSTI]

The purpose of this paper is to extend J.C. Willems' theory of dissipative systems to the quantum domain. This general theory, which combines perspectives from the quantum physics and control engineering communities, provides useful methods for analysis and design of dissipative quantum systems. We describe the interaction of the plant and a class of exosystems in general quantum feedback network terms. Our results include an infinitesimal characterization of the dissipation property, which generalizes the well-known Positive Real and Bounded Real Lemmas, and is used to study some properties of quantum dissipative systems. We also show how to formulate control design problems using quantum network models, which implements Willems' `control by interconnection' for open quantum systems. This control design formulation includes, for example, standard problems of stabilization, regulation, and robust control.

Matthew R. James; John Gough

2009-05-07T23:59:59.000Z

452

Investigation of commuting Hamiltonian in quantum Markov network  

E-Print Network [OSTI]

Graphical Models have various applications in science and engineering which include physics, bioinformatics, telecommunication and etc. Usage of graphical models needs complex computations in order to evaluation of marginal functions,so there are some powerful methods including mean field approximation, belief propagation algorithm and etc. Quantum graphical models have been recently developed in context of quantum information and computation, and quantum statistical physics, which is possible by generalization of classical probability theory to quantum theory. The main goal of this paper is preparing a primary generalization of Markov network, as a type of graphical models, to quantum case and applying in quantum statistical physics.We have investigated the Markov network and the role of commuting Hamiltonian terms in conditional independence with simple examples of quantum statistical physics.

Farzad Ghafari Jouneghani; Mohammad Babazadeh; Rogayeh Bayramzadeh; Hossein Movla

2014-06-15T23:59:59.000Z

453

Quantum Vacuum Structure and Cosmology  

SciTech Connect (OSTI)

Contemporary physics faces three great riddles that lie at the intersection of quantum theory, particle physics and cosmology. They are: (1) The expansion of the universe is accelerating - an extra factor of two appears in the size; (2) Zero-point fluctuations do not gravitate - a matter of 120 orders of magnitude; and (3) The 'True' quantum vacuum state does not gravitate. The latter two are explicitly problems related to the interpretation and the physical role and relation of the quantum vacuum with and in general relativity. Their resolution may require a major advance in our formulation and understanding of a common unified approach to quantum physics and gravity. To achieve this goal we must develop an experimental basis and much of the discussion we present is devoted to this task. In the following, we examine the observations and the theory contributing to the current framework comprising these riddles. We consider an interpretation of the first riddle within the context of the universe's quantum vacuum state, and propose an experimental concept to probe the vacuum state of the universe.

Rafelski, Johann; Labun, Lance; Hadad, Yaron; /Arizona U. /Munich U.; Chen, Pisin; /Taiwan, Natl. Taiwan U. /KIPAC, Menlo Park /SLAC

2011-12-05T23:59:59.000Z

454

Perturbation theory in covariant canonical quantization  

E-Print Network [OSTI]

I investigate a new idea of perturbation theory in covariant canonical quantization. I present preliminary results for a toy model of a harmonic oscillator with a quartic perturbation, and show that this method reproduces the quantized spectrum of standard quantum theory. This result indicates that when the exact solutions to classical equations are not known, covariant canonical quantization via perturbation theory could be a viable approximation scheme for finding observables, and suggests a physically interesting way of extending the scope of covariant canonical quantization in quantum gravity

Sayandeb Basu

2004-12-22T23:59:59.000Z

455

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

456

Quantification of Uncertainties in Nuclear Density Functional theory  

E-Print Network [OSTI]

Reliable predictions of nuclear properties are needed as much to answer fundamental science questions as in applications such as reactor physics or data evaluation. Nuclear density functional theory is currently the only microscopic, global approach to nuclear structure that is applicable throughout the nuclear chart. In the past few years, a lot of effort has been devoted to setting up a general methodology to assess theoretical uncertainties in nuclear DFT calculations. In this paper, we summarize some of the recent progress in this direction. Most of the new material discussed here will be be published in separate articles.

N. Schunck; J. D. McDonnell; D. Higdon; J. Sarich; S. Wild

2014-09-17T23:59:59.000Z

457

Adaptive hybrid optimal quantum control for imprecisely characterized systems  

E-Print Network [OSTI]

Optimal quantum control theory carries a huge promise for quantum technology. Its experimental application, however, is often hindered by imprecise knowledge of the its input variables, the quantum system's parameters. We show how to overcome this by Adaptive Hybrid Optimal Control (Ad-HOC). This protocol combines open- and closed-loop optimal by first performing a gradient search towards a near-optimal control pulse and then an experimental fidelity measure with a gradient-free method. For typical settings in solid-state quantum information processing, Ad-Hoc enhances gate fidelities by an order of magnitude hence making optimal control theory applicable and useful.

D. J. Egger; F. K. Wilhelm

2014-02-28T23:59:59.000Z

458

Quantum theory of bilayer quantum Hall smectics Emiliano Papa,1  

E-Print Network [OSTI]

of charge-density and position along each stripe edge. The soft modes associated with the broken symmetries spontaneous interlayer phase coherence and a sizable charge gap even at relatively large layer separations in very high mobility bilayer systems at dilution refrigerator temperatures as a function of layer

459

On a super-selection rule in quantum cosmology  

E-Print Network [OSTI]

The discarding of negative frequency solutions in a quantum field theory brings about the absence of antiparticles which, after all, means the violation of 4-inversion symmetry $(x \\rightarrow -x, t \\rightarrow-t)$ which is a (improper) Lorentz transformation. Suppose you have a theory of quantum gravity which lacks the negative frequency solutions (like usually people have in quantum cosmology, invoking a super-selection rule). Taking some limit in this theory in order to obtain the weak (or null) gravitational regime, the result is a theory that does not respect that symmetry and does not have place for antiparticles. That is, a theory of fields is not obtained, as it should be. For the case of a quantum cosmology model we show that if we ignore the negative frequency solutions, the rich processes of creation/annihilation of universes at the Planck scale, are lost.

E. Sergio Santini

2014-12-26T23:59:59.000Z

460

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...

Note: This page contains sample records for the topic "theory dft quantum" 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

Next steps in understanding the asymptotics of $3d$ quantum gravity  

E-Print Network [OSTI]

Based on a combinatorial approach and random matrix theory, we show a central limit theorem that gives important insight into causally triangulated $3d$ quantum gravity.

Maria Simonetta Bernabei; Horst Thaler

2014-12-10T23:59:59.000Z

462

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

463

A derivation of the Gaussian ensembles from the quantum ergodic hierarchy  

E-Print Network [OSTI]

It is known that the Gaussian ensembles describe the statistical features of the energy levels of quantum chaotic systems, i.e. the stationary aspects of quantum chaos. We show that the Gaussian ensembles (GE) of Random Matrix Theory (RMT) can be obtained from the quantum mixing level of the quantum ergodic hierarchy. Moreover, our derivation allow to connect the decoherence of a relevant set of observables and the RTM through the quantum mixing level.

Ignacio Gomez; Mariela Portesi; Mario Castagnino

2015-03-10T23:59:59.000Z

464

Curvature and Frontier Orbital Energies in Density Functional Theory  

SciTech Connect (OSTI)

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties that exact Kohn-Sham density functional theory (DFT) must obey: (i) The exact total energy versus particle number must be a series of linear segments between integer electron points; (ii) Across an integer number of electrons, the exchange-correlation potential may ``jump by a constant, known as the derivative discontinuity (DD). Here, we show analytically that in both the original and the generalized Kohn-Sham formulation of DFT, the two are in fact two sides of the same coin. Absence of a derivative discontinuity necessitates deviation from piecewise linearity, and the latter can be used to correct for the former, thereby restoring the physical meaning of the orbital energies. Using selected small molecules, we show that this results in a simple correction scheme for any underlying functional, including semi-local and hybrid functionals as well as Hartree-Fock theory, suggesting a practical correction for the infamous gap problem of density functional theory. Moreover, we show that optimally-tuned range-separated hybrid functionals can inherently minimize both DD and curvature, thus requiring no correction, and show that this can be used as a sound theoretical basis for novel tuning strategies.

Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi

2012-12-20T23:59:59.000Z

465

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

466

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

467

Quantum Gravity and Precision Tests  

E-Print Network [OSTI]

This article provides a cartoon of the quantization of General Relativity using the ideas of effective field theory. These ideas underpin the use of General Relativity as a theory from which precise predictions are possible, since they show why quantum corrections to standard classical calculations are small. Quantum corrections can be computed controllably provided they are made for the weakly-curved geometries associated with precision tests of General Relativity, such as within the solar system or for binary pulsars. They also bring gravity back into the mainstream of physics, by showing that its quantization (at low energies) exactly parallels the quantization of other, better understood, non-renormalizable field theories which arise elsewhere in physics. Of course effective field theory techniques do not solve the fundamental problems of quantum gravity discussed elsewhere in these pages, but they do helpfully show that these problems are specific to applications on very small distance scales. They also show why we may safely reject any proposals to modify gravity at long distances if these involve low-energy problems (like ghosts or instabilities), since such problems are unlikely to be removed by the details of the ultimate understanding of gravity at microscopic scales.

C. P. Burgess

2006-06-24T23:59:59.000Z

468

The Quantum Vacuum and the Cosmological Constant Problem  

E-Print Network [OSTI]

The cosmological constant problem arises at the intersection between general relativity and quantum field theory, and is regarded as a fundamental problem in modern physics. In this paper we describe the historical and conceptual origin of the cosmological constant problem which is intimately connected to the vacuum concept in quantum field theory. We critically discuss how the problem rests on the notion of physical real vacuum energy, and which relations between general relativity and quantum field theory are assumed in order to make the problem well-defined.

Svend Erik Rugh; Henrik Zinkernagel

2000-12-28T23:59:59.000Z

469

The Quantum Vacuum and the Cosmological Constant Problem  

E-Print Network [OSTI]

The cosmological constant problem arises at the intersection between general relativity and quantum field theory, and is regarded as a fundamental problem in modern physics. In this paper we describe the historical and conceptual origin of the cosmological constant problem which is intimately connected to the vacuum concept in quantum field theory. We critically discuss how the problem rests on the notion of physical real vacuum energy, and which relations between general relativity and quantum field theory are assumed in order to make the problem well-defined.

Rugh, S E; Rugh, Svend Erik; Zinkernagel, Henrik

2000-01-01T23:59:59.000Z

470

Theory of Quantum Oscillations in Cuprate Superconductors  

E-Print Network [OSTI]

Cuprate Superconductors . . . . . . . . . . . . . . . . . .diagram of cuprate superconductors. Four phases are marked:high temperature superconductor YBa 2 Cu 3 O 6+x , (2011),

Eun, Jonghyoun

2012-01-01T23:59:59.000Z

471

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

472

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

473

Quantum spin chains and random matrix theory  

E-Print Network [OSTI]

The spectral statistics and entanglement within the eigenstates of generic spin chain Hamiltonians are analysed. A class of random matrix ensembles is defined which include the most general nearest-neighbour qubit chain Hamiltonians. For these ensembles, and their generalisations, it is seen that the long chain limiting spectral density is a Gaussian and that this convergence holds on the level of individual Hamiltonians. The rate of this convergence is numerically seen to be slow. Higher eigenvalue correlation statistics are also considered, the canonical nearest-neighbour level spacing statistics being numerically observed and linked with ensemble symmetries. A heuristic argument is given for a conjectured form of the full joint probability density function for the eigenvalues of a wide class of such ensembles. This is numerically verified in a particular case. For many translationally-invariant nearest-neighbour qubit Hamiltonians it is shown that there exists a complete orthonormal set of eigenstates for which the entanglement present in a generic member, between a fixed length block of qubits and the rest of the chain, approaches its maximal value as the chain length increases. Many such Hamiltonians are seen to exhibit a simple spectrum so that their eigenstates are unique up to phase. The entanglement within the eigenstates contrasts the spectral density for such Hamiltonians, which is that seen for a non-interacting chain of qubits. For such non-interacting chains, their always exists a basis of eigenstates for which there is no entanglement present.

Huw J Wells

2014-10-07T23:59:59.000Z

474

Wonderful Compactifications in Quantum Field Theory  

E-Print Network [OSTI]

This article reviews the use of DeConcini-Procesi wonderful models in renormalization of ultraviolet divergences in position space as introduced by Bergbauer, Brunetti and Kreimer. In contrast to the exposition there we employ a slightly different approach; instead of the subspaces in the arrangement of divergent loci, we use the poset of divergent subgraphs as the main tool to describe the whole renormalization process. This is based on an article by Feichtner, where wonderful models were studied from a purely combinatorial viewpoint. The main motivation for this approach is the fact that both, renormalization and the model construction, are governed by the combinatorics of this poset. Not only simplifies this the exposition considerably, but also allows to study the renormalization operators in more detail. Moreover, we explore the renormalization group in this setting by studying how the renormalized distributions behave under a change of renormalization points.

Marko Berghoff

2015-02-02T23:59:59.000Z

475

A Guided Tour of TimeDependent Density Functional Theory  

E-Print Network [OSTI]

A Guided Tour of Time­Dependent Density Functional Theory Kieron Burke 1 and E.K.U. Gross 2 1 outlook. 1 Introduction and User's Guide Density functional theory is the study of the one in density functional theory, driven largely by its applications in quantum chemistry[3]. This is due

Gross, E.K.U.

476

Time-delayed quantum feedback control  

E-Print Network [OSTI]

A theory of time-delayed coherent quantum feedback is developed. More specifically, we consider a quantum system coupled to a bosonic reservoir creating a unidirectional feedback loop. It is shown that the dynamics can be mapped onto a fictitious quantum cascade, where the system is driven by past versions of itself. The derivation of this model relies on a tensor network representation of the system-reservoir time-propagator. For concreteness, this general theory is applied to a driven two-level atom scattering into a coherent feedback loop. We demonstrate how delay effects can qualitatively change the dynamics of the atom, and how quantum control can be implemented in the presence of time-delays. A realization with a superconducting qubit serving as an artificial atom is discussed.

Arne L. Grimsmo

2015-02-24T23:59:59.000Z

477

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 an