Quantum electronic stress: density-functional-theory formulation and physical manifestation.

PubMed

Hu, Hao; Liu, Miao; Wang, Z F; Zhu, Junyi; Wu, Dangxin; Ding, Hepeng; Liu, Zheng; Liu, Feng

2012-08-03

The concept of quantum electronic stress (QES) is introduced and formulated within density functional theory to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QES (σ(QE)) is derived in relation to deformation potential of electronic states (Ξ) and variation of electron density (Δn), σ(QE) = ΞΔn as a quantum analog of classical Hooke's law. Two distinct QES manifestations are demonstrated quantitatively by density functional theory calculations: (1) in the form of bulk stress induced by charge carriers and (2) in the form of surface stress induced by quantum confinement. Implications of QES in some physical phenomena are discussed to underlie its importance.

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer

NASA Astrophysics Data System (ADS)

Cotton, Stephen J.; Igumenshchev, Kirill; Miller, William H.

2014-08-01

It has recently been shown [S. J. Cotton and W. H. Miller, J. Chem. Phys. 139, 234112 (2013)] that a symmetrical windowing quasi-classical (SQC) approach [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] applied to the Meyer-Miller model [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] for the electronic degrees of freedom in electronically non-adiabatic dynamics is capable of quantitatively reproducing quantum mechanical results for a variety of test applications, including cases where "quantum" coherence effects are significant. Here we apply this same SQC methodology, within a flux-side correlation function framework, to calculate thermal rate constants corresponding to several proposed models of electron transfer processes [P. Huo, T. F. Miller III, and D. F. Coker, J. Chem. Phys. 139, 151103 (2013); A. R. Menzeleev, N. Ananth, and T. F. Miller III, J. Chem. Phys. 135, 074106 (2011)]. Good quantitative agreement with Marcus Theory is obtained over several orders of magnitude variation in non-adiabatic coupling. Moreover, the "inverted regime" in thermal rate constants (with increasing bias) known from Marcus Theory is also reproduced with good accuracy by this very simple classical approach. The SQC treatment is also applied to a recent model of photoinduced proton coupled electron transfer [C. Venkataraman, A. V. Soudackov, and S. Hammes-Schiffer, J. Chem. Phys. 131, 154502 (2009)] and population decay of the photoexcited donor state is found to be in reasonable agreement with results calculated via reduced density matrix theory.

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cotton, Stephen J.; Igumenshchev, Kirill; Miller, William H., E-mail: millerwh@berkeley.edu

It has recently been shown [S. J. Cotton and W. H. Miller, J. Chem. Phys. 139, 234112 (2013)] that a symmetrical windowing quasi-classical (SQC) approach [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] applied to the Meyer-Miller model [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] for the electronic degrees of freedom in electronically non-adiabatic dynamics is capable of quantitatively reproducing quantum mechanical results for a variety of test applications, including cases where “quantum” coherence effects are significant. Here we apply this same SQC methodology, within a flux-side correlation functionmore » framework, to calculate thermal rate constants corresponding to several proposed models of electron transfer processes [P. Huo, T. F. Miller III, and D. F. Coker, J. Chem. Phys. 139, 151103 (2013); A. R. Menzeleev, N. Ananth, and T. F. Miller III, J. Chem. Phys. 135, 074106 (2011)]. Good quantitative agreement with Marcus Theory is obtained over several orders of magnitude variation in non-adiabatic coupling. Moreover, the “inverted regime” in thermal rate constants (with increasing bias) known from Marcus Theory is also reproduced with good accuracy by this very simple classical approach. The SQC treatment is also applied to a recent model of photoinduced proton coupled electron transfer [C. Venkataraman, A. V. Soudackov, and S. Hammes-Schiffer, J. Chem. Phys. 131, 154502 (2009)] and population decay of the photoexcited donor state is found to be in reasonable agreement with results calculated via reduced density matrix theory.« less

Effects of tunnelling and asymmetry for system-bath models of electron transfer

NASA Astrophysics Data System (ADS)

Mattiat, Johann; Richardson, Jeremy O.

2018-03-01

We apply the newly derived nonadiabatic golden-rule instanton theory to asymmetric models describing electron-transfer in solution. The models go beyond the usual spin-boson description and have anharmonic free-energy surfaces with different values for the reactant and product reorganization energies. The instanton method gives an excellent description of the behaviour of the rate constant with respect to asymmetry for the whole range studied. We derive a general formula for an asymmetric version of the Marcus theory based on the classical limit of the instanton and find that this gives significant corrections to the standard Marcus theory. A scheme is given to compute this rate based only on equilibrium simulations. We also compare the rate constants obtained by the instanton method with its classical limit to study the effect of tunnelling and other quantum nuclear effects. These quantum effects can increase the rate constant by orders of magnitude.

[Speculations regarding electric conductivity, the development of an electron theory of metals and the beginning of solid body physics].

PubMed

Wiederkehr, Karl Heinrich

2010-01-01

The development of an electron-theory of metals is closely connected with early speculation in the period before Maxwell (W Weber and others) regarding electrical conductivity in metals. These Speculations were in contrast with Faraday's view of an all-embracing molecular dielectric polarisation, and a subsequent passage of charges in metallic conductors. In terms of the empirical law of Wiedemann-Franz-Lorenz, the conductivity of electricity and heat had to be treated commonly. The classical electron-theory of metals (Riecke, Drude, H.A. Lorentz) reached a dead end on account of problems concerned with specific heat capacity. Sommerfeld, by means of the Quantum theory and the Fermi-Statistic, could find the solution.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strubbe, David

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

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

PubMed

Marsalek, Ondrej; Markland, Thomas E

2016-02-07

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

A theory of local and global processes which affect solar wind electrons. 1: The origin of typical 1 AU velocity distribution functions: Steady state theory

NASA Technical Reports Server (NTRS)

Scudder, J. D.

1978-01-01

A detailed first principle kinetic theory for electrons which is neither a classical fluid treatment nor an exospheric calculation is presented. This theory illustrates the global and local properties of the solar wind expansion that shape the observed features of the electron distribution function, such as its bifurcation, its skewness and the differential temperatures of the thermal and suprathermal subpopulations. Coulomb collisions are substantial mediators of the interplanetary electron velocity distribution function and they place a zone for a bifurcation of the electron distribution function deep in the corona. The local cause and effect precept which permeates the physics of denser media is modified for electrons in the solar wind. The local form of transport laws and equations of state which apply to collision dominated plasmas are replaced with global relations that explicitly depend on the relative position of the observer to the boundaries of the system.

Quantum field theory treatment of magnetic effects on a system of free electrons

NASA Astrophysics Data System (ADS)

Verzegnassi, C.; Germano, R.; Kurian, P.

2018-03-01

The effects of a magnetic field on the energy and on the spin of free electrons are computed in the theoretical framework of quantum field theory. In the case of a static moderate field and with relatively slow electrons, the derived formulae are particularly simple. A comparison with the approaches of classical physics and of quantum mechanics shows essential differences and important analogies. The relevance to the magnetic effects of the initial polarization components of the electron states and the possible existence of special values of these quantities are discussed in the final conclusions, which might be useful to explain recent experiments on quasi-free electrons in chiral systems in biology.

On the Anticipatory Aspects of the Four Interactions: what the Known Classical and Semi-Classical Solutions Teach us

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lusanna, Luca

2004-08-19

The four (electro-magnetic, weak, strong and gravitational) interactions are described by singular Lagrangians and by Dirac-Bergmann theory of Hamiltonian constraints. As a consequence a subset of the original configuration variables are gauge variables, not determined by the equations of motion. Only at the Hamiltonian level it is possible to separate the gauge variables from the deterministic physical degrees of freedom, the Dirac observables, and to formulate a well posed Cauchy problem for them both in special and general relativity. Then the requirement of causality dictates the choice of retarded solutions at the classical level. However both the problems of themore » classical theory of the electron, leading to the choice of (1/2) (retarded + advanced) solutions, and the regularization of quantum field theory, leading to the Feynman propagator, introduce anticipatory aspects. The determination of the relativistic Darwin potential as a semi-classical approximation to the Lienard-Wiechert solution for particles with Grassmann-valued electric charges, regularizing the Coulomb self-energies, shows that these anticipatory effects live beyond the semi-classical approximation (tree level) under the form of radiative corrections, at least for the electro-magnetic interaction.Talk and 'best contribution' at The Sixth International Conference on Computing Anticipatory Systems CASYS'03, Liege August 11-16, 2003.« less

Investigation of thermoelectricity in KScSn half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Acharya, Nikita; Sanyal, Sankar P.

2018-05-01

The electronic and transport properties of KScSn half-Heusler (HH) compound have been investigated using first-principles density functional theory and semi classical Boltzmann transport theory. The electronic band structure and density of states (total and partial) show semiconducting nature of KScSn with band gap 0.48 eV which agree well with previously reported results. The transport coefficient such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity and power factor as a function of chemical potential are evaluated. KScSn has high power factor for p-type doping and is a potential candidate for thermoelectric applications.

Prequantum classical statistical field theory: background field as a source of everything?

NASA Astrophysics Data System (ADS)

Khrennikov, Andrei

2011-07-01

Prequantum classical statistical field theory (PCSFT) is a new attempt to consider quantum mechanics (QM) as an emergent phenomenon, cf. with De Broglie's "double solution" approach, Bohmian mechanics, stochastic electrodynamics (SED), Nelson's stochastic QM and its generalization by Davidson, 't Hooft's models and their development by Elze. PCSFT is a comeback to a purely wave viewpoint on QM, cf. with early Schrodinger. There is no quantum particles at all, only waves. In particular, photons are simply wave-pulses of the classical electromagnetic field, cf. SED. Moreover, even massive particles are special "prequantum fields": the electron field, the neutron field, and so on. PCSFT claims that (sooner or later) people will be able to measure components of these fields: components of the "photonic field" (the classical electromagnetic field of low intensity), electronic field, neutronic field, and so on. At the moment we are able to produce quantum correlations as correlations of classical Gaussian random fields. In this paper we are interested in mathematical and physical reasons of usage of Gaussian fields. We consider prequantum signals (corresponding to quantum systems) as composed of a huge number of wave-pulses (on very fine prequantum time scale). We speculate that the prequantum background field (the field of "vacuum fluctuations") might play the role of a source of such pulses, i.e., the source of everything.

Extending geometrical optics: A Lagrangian theory for vector waves

NASA Astrophysics Data System (ADS)

Ruiz, D. E.

2016-10-01

Even diffraction aside, the commonly known equations of geometrical optics (GO) are not entirely accurate. GO considers wave rays as classical particles, which are completely described by their coordinates and momenta, but rays have another degree of freedom, namely, polarization. As a result, wave rays can behave as particles with spin. A well-known example of polarization dynamics is wave-mode conversion, which can be interpreted as rotation of the (classical) ``wave spin.'' However, there are other less-known manifestations of the wave spin, such as polarization precession and polarization-driven bending of ray trajectories. This talk presents recent advances in extending and reformulating GO as a first-principle Lagrangian theory, whose effective-gauge Hamiltonian governs both mentioned polarization phenomena simultaneously. Examples and numerical results are presented. When applied to classical waves, the theory correctly predicts the polarization-driven divergence of left- and right- polarized electromagnetic waves in isotropic media, such as dielectrics and nonmagnetized plasmas. In the case of particles with spin, the formalism also yields a point-particle Lagrangian model for the Dirac electron, i.e. the relativistic spin-1/2 electron, which includes both the Stern-Gerlach spin potential and the Bargmann-Michel-Telegdi spin precession. Additionally, the same theory contributes, perhaps unexpectedly, to the understanding of ponderomotive effects in both wave and particle dynamics; e.g., the formalism allows to obtain the ponderomotive Hamiltonian for a Dirac electron interacting with an arbitrarily large electromagnetic laser field with spin effects included. Supported by the NNSA SSAA Program through DOE Research Grant No. DE-NA0002948, by the U.S. DOE through Contract No. DE-AC02-09CH11466, and by the U.S. DOD NDSEG Fellowship through Contract No. 32-CFR-168a.

Joint density-functional theory and its application to systems in solution

NASA Astrophysics Data System (ADS)

Petrosyan, Sahak A.

The physics of solvation, the interaction of water with solutes, plays a central role in chemistry and biochemistry, and it is essential for the very existence of life. Despite the central importance of water and the advent of the quantum theory early in the twentieth century, the link between the fundamental laws of physics and the observable properties of water remain poorly understood to this day. The central goal of this thesis is to develop a new formalism and framework to make the study of systems (solutes or surfaces) in contact with liquid water as practical and accurate as standard electronic structure calculations without the need for explicit averaging over large ensembles of configurations of water molecules. The thesis introduces a new form of density functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. Using the new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment, the thesis then presents the first detailed study of the impact of a solvent on the surface chemistry of Cr2O3, the passivating layer of stainless steel alloys. In comparison to a vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but has a dramatic effect on the binding of hydrogen to that surface. A key ingredient of a successful joint density functional theory is a good approximate functional for describing the solvent. We explore how the simplest examples of the best known class of approximate forms for the classical density functional fail when applied directly to water. The thesis then presents a computationally efficient density-functional theory for water which overcomes this difficulty and gives reasonable agreement with molecular dynamics simulation data for the solvation of hard spheres in water and sufficient agreement with experimental data for hydration of inert gas atoms to justify its use in a joint theory with standard approximate density functionals used in electronic structure calculations. The last study in the thesis combines the previous ideas and presenting an approximate model density functional which includes a description of cavitation effects through a classical density-functional theory; a description of dielectric effects through a non-local polarizability, and a description of the coupling of the solvent to the electrons of the solute through a pseudopotential. Without any empirical fitting of parameters to solvation data, this theory predicts solvation energies at least as well as state-of-the-art quantum-chemical cavity approaches, which do employ such fitting. Although this agreement without adjustable parameters is very encouraging and shows the promise of the joint density-functional approach, the functionals which we develop here are models and do not yet include all of the microscopic physics. The thesis concludes with a description of the directions future work should take to address this weakness.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marsalek, Ondrej; Markland, Thomas E., E-mail: tmarkland@stanford.edu

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding asmore » a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.« less

Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of Cn-BTBT.

PubMed

Zhou, Yecheng; Deng, Wei-Qiao; Zhang, Hao-Li

2016-09-14

Cn-[1]benzothieno[3,2-b][1]-benzothiophene (BTBT) crystals show very high hole mobilities in experiments. These high mobilities are beyond existing theory prediction. Here, we employed different quantum chemistry methods to investigate charge transfer in Cn-BTBT crystals and tried to find out the reasons for the underestimation in the theory. It was found that the hopping rate estimated by the Fermi Golden Rule is higher than that of the Marcus theory due to the high temperature approximation and failure at the classic limit. More importantly, molecular dynamics simulations revealed that the phonon induced fluctuation of electronic transfer integral is much larger than the average of the electronic transfer integral itself. Mobilities become higher if simulations implement the phonon-electron coupling. This conclusion indicates that the phonon-electron coupling promotes charge transfer in organic semi-conductors at room temperature.

Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of Cn-BTBT

NASA Astrophysics Data System (ADS)

Zhou, Yecheng; Deng, Wei-Qiao; Zhang, Hao-Li

2016-09-01

Cn-[1]benzothieno[3,2-b][1]-benzothiophene (BTBT) crystals show very high hole mobilities in experiments. These high mobilities are beyond existing theory prediction. Here, we employed different quantum chemistry methods to investigate charge transfer in Cn-BTBT crystals and tried to find out the reasons for the underestimation in the theory. It was found that the hopping rate estimated by the Fermi Golden Rule is higher than that of the Marcus theory due to the high temperature approximation and failure at the classic limit. More importantly, molecular dynamics simulations revealed that the phonon induced fluctuation of electronic transfer integral is much larger than the average of the electronic transfer integral itself. Mobilities become higher if simulations implement the phonon-electron coupling. This conclusion indicates that the phonon-electron coupling promotes charge transfer in organic semi-conductors at room temperature.

JOURNAL SCOPE GUIDELINES: Paper classification scheme

NASA Astrophysics Data System (ADS)

2005-06-01

This scheme is used to clarify the journal's scope and enable authors and readers to more easily locate the appropriate section for their work. For each of the sections listed in the scope statement we suggest some more detailed subject areas which help define that subject area. These lists are by no means exhaustive and are intended only as a guide to the type of papers we envisage appearing in each section. We acknowledge that no classification scheme can be perfect and that there are some papers which might be placed in more than one section. We are happy to provide further advice on paper classification to authors upon request (please email jphysa@iop.org). 1. Statistical physics numerical and computational methods statistical mechanics, phase transitions and critical phenomena quantum condensed matter theory Bose-Einstein condensation strongly correlated electron systems exactly solvable models in statistical mechanics lattice models, random walks and combinatorics field-theoretical models in statistical mechanics disordered systems, spin glasses and neural networks nonequilibrium systems network theory 2. Chaotic and complex systems nonlinear dynamics and classical chaos fractals and multifractals quantum chaos classical and quantum transport cellular automata granular systems and self-organization pattern formation biophysical models 3. Mathematical physics combinatorics algebraic structures and number theory matrix theory classical and quantum groups, symmetry and representation theory Lie algebras, special functions and orthogonal polynomials ordinary and partial differential equations difference and functional equations integrable systems soliton theory functional analysis and operator theory inverse problems geometry, differential geometry and topology numerical approximation and analysis geometric integration computational methods 4. Quantum mechanics and quantum information theory coherent states eigenvalue problems supersymmetric quantum mechanics scattering theory relativistic quantum mechanics semiclassical approximations foundations of quantum mechanics and measurement theory entanglement and quantum nonlocality geometric phases and quantum tomography quantum tunnelling decoherence and open systems quantum cryptography, communication and computation theoretical quantum optics 5. Classical and quantum field theory quantum field theory gauge and conformal field theory quantum electrodynamics and quantum chromodynamics Casimir effect integrable field theory random matrix theory applications in field theory string theory and its developments classical field theory and electromagnetism metamaterials 6. Fluid and plasma theory turbulence fundamental plasma physics kinetic theory magnetohydrodynamics and multifluid descriptions strongly coupled plasmas one-component plasmas non-neutral plasmas astrophysical and dusty plasmas

Transport processes in magnetically confined plasmas in the nonlinear regime.

PubMed

Sonnino, Giorgio

2006-06-01

A field theory approach to transport phenomena in magnetically confined plasmas is presented. The thermodynamic field theory (TFT), previously developed for treating the generic thermodynamic system out of equilibrium, is applied to plasmas physics. Transport phenomena are treated here as the effect of the field linking the thermodynamic forces with their conjugate flows combined with statistical mechanics. In particular, the Classical and the Pfirsch-Schluter regimes are analyzed by solving the thermodynamic field equations of the TFT in the weak-field approximation. We found that, the TFT does not correct the expressions of the ionic heat fluxes evaluated by the neoclassical theory in these two regimes. On the other hand, the fluxes of matter and electronic energy (heat flow) is further enhanced in the nonlinear Classical and Pfirsch-Schluter regimes. These results seem to be in line with the experimental observations. The complete set of the electronic and ionic transport equations in the nonlinear Banana regime, is also reported. A paper showing the comparison between our theoretic results and the experimental observations in the JET machine is currently in preparation.

Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

PubMed

Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

2015-12-15

The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.

Thermoelectric properties of fully hydrogenated graphene: Semi-classical Boltzmann theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reshak, A. H., E-mail: maalidph@yahoo.co.uk; Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis

2015-06-14

Based on the calculated band structure, the electronic transport coefficients of chair-/boat-like graphane were evaluated by using the semi-classical Boltzmann theory and rigid band model. The maximum value of electrical conductivity for chair (boat)-like graphane of about 1.4 (0.6) × 10{sup 19} (Ωms){sup −1} is achieved at 600 K. The charge carrier concentration and the electrical conductivity linearly increase with increasing the temperature in agreement with the experimental work for graphene. The investigated materials exhibit the highest value of Seebeck coefficient at 300 K. We should emphasize that in the chemical potential between ∓0.125 μ(eV) the investigated materials exhibit minimum value of electronic thermalmore » conductivity, therefore, maximum efficiency. As the temperature increases, the electronic thermal conductivity increases exponentially, in agreement with the experimental data of graphene. We also calculated the power factor of chair-/boat-like graphane at 300 and 600 K as a function of chemical potential between ∓0.25 μ(eV)« less

Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory

NASA Astrophysics Data System (ADS)

Li, Jing; D'Avino, Gabriele; Duchemin, Ivan; Beljonne, David; Blase, Xavier

2018-01-01

We present a novel hybrid quantum/classical approach to the calculation of charged excitations in molecular solids based on the many-body Green's function G W formalism. Molecules described at the G W level are embedded into the crystalline environment modeled with an accurate classical polarizable scheme. This allows the calculation of electron addition and removal energies in the bulk and at crystal surfaces where charged excitations are probed in photoelectron experiments. By considering the paradigmatic case of pentacene and perfluoropentacene crystals, we discuss the different contributions from intermolecular interactions to electronic energy levels, distinguishing between polarization, which is accounted for combining quantum and classical polarizabilities, and crystal field effects, that can impact energy levels by up to ±0.6 eV. After introducing band dispersion, we achieve quantitative agreement (within 0.2 eV) on the ionization potential and electron affinity measured at pentacene and perfluoropentacene crystal surfaces characterized by standing molecules.

Tug-of-war between classical and multicenter bonds in H-(Be)n-H species

NASA Astrophysics Data System (ADS)

Lundell, Katie A.; Boldyrev, Alexander I.

2018-05-01

Quantum chemical calculations were performed for beryllium homocatenated compounds [H-(Be)n-H]. Global minimum structures were found using machine searches (Coalescence Kick method) with density functional theory. Chemical bonding analysis was performed with the Adaptive Natural Density Partitioning method. It was found that H-(Be)2-H and H-(Be)3-H clusters are linear with classical two-center two-electron bonds, while for n > 3, three-dimensional structures are more stable with multicenter bonding. Thus, at n = 4, multicenter bonding wins the tug-of-war vs. the classical bonding.

JDFTx: Software for joint density-functional theory

DOE PAGES

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.; ...

2017-11-14

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

JDFTx: Software for joint density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

Classical plasma dynamics of Mie-oscillations in atomic clusters

NASA Astrophysics Data System (ADS)

Kull, H.-J.; El-Khawaldeh, A.

2018-04-01

Mie plasmons are of basic importance for the absorption of laser light by atomic clusters. In this work we first review the classical Rayleigh-theory of a dielectric sphere in an external electric field and Thomson’s plum-pudding model applied to atomic clusters. Both approaches allow for elementary discussions of Mie oscillations, however, they also indicate deficiencies in describing the damping mechanisms by electrons crossing the cluster surface. Nonlinear oscillator models have been widely studied to gain an understanding of damping and absorption by outer ionization of the cluster. In the present work, we attempt to address the issue of plasmon relaxation in atomic clusters in more detail based on classical particle simulations. In particular, we wish to study the role of thermal motion on plasmon relaxation, thereby extending nonlinear models of collective single-electron motion. Our simulations are particularly adopted to the regime of classical kinetics in weakly coupled plasmas and to cluster sizes extending the Debye-screening length. It will be illustrated how surface scattering leads to the relaxation of Mie oscillations in the presence of thermal motion and of electron spill-out at the cluster surface. This work is intended to give, from a classical perspective, further insight into recent work on plasmon relaxation in quantum plasmas [1].

Induced Angular Momentum

ERIC Educational Resources Information Center

Parker, G. W.

1978-01-01

Discusses, classically and quantum mechanically, the angular momentum induced in the bound motion of an electron by an external magnetic field. Calculates the current density and its magnetic moment, and then uses two methods to solve the first-order perturbation theory equation for the required eigenfunction. (Author/GA)

Phase space explorations in time dependent density functional theory

NASA Astrophysics Data System (ADS)

Rajam, Aruna K.

Time dependent density functional theory (TDDFT) is one of the useful tools for the study of the dynamic behavior of correlated electronic systems under the influence of external potentials. The success of this formally exact theory practically relies on approximations for the exchange-correlation potential which is a complicated functional of the co-ordinate density, non-local in space and time. Adiabatic approximations (such as ALDA), which are local in time, are most commonly used in the increasing applications of the field. Going beyond ALDA, has been proved difficult leading to mathematical inconsistencies. We explore the regions where the theory faces challenges, and try to answer some of them via the insights from two electron model systems. In this thesis work we propose a phase-space extension of the TDDFT. We want to answer the challenges the theory is facing currently by exploring the one-body phase-space. We give a general introduction to this theory and its mathematical background in the first chapter. In second chapter, we carryout a detailed study of instantaneous phase-space densities and argue that the functionals of distributions can be a better alternative to the nonlocality issue of the exchange-correlation potentials. For this we study in detail the interacting and the non-interacting phase-space distributions for Hookes atom model. The applicability of ALDA-based TDDFT for the dynamics in strongfields can become severely problematic due to the failure of single-Slater determinant picture.. In the third chapter, we analyze how the phase-space distributions can shine some light into this problem. We do a comparative study of Kohn-Sham and interacting phase-space and momentum distributions for single ionization and double ionization systems. Using a simple model of two-electron systems, we have showed that the momentum distribution computed directly from the exact KS system contains spurious oscillations: a non-classical description of the essentially classical two-electron dynamics. In Time dependent density matrix functional theory (TDDMFT), the evolution scheme of the 1RDM (first order reduced density matrix) contains second-order reduced density matrix (2RDM), which has to be expressed in terms of 1RDMs. Any non-correlated approximations (Hartree-Fock) for 2RDM would fail to capture the natural occupations of the system. In our fourth chapter, we show that by applying the quasi-classical and semi-classical approximations one can capture the natural occupations of the excited systems. We study a time-dependent Moshinsky atom model for this. The fifth chapter contains a comparative work on the existing non-local exchange-correlation kernels that are based on current density response frame work and the co-moving frame work. We show that the two approaches though coinciding with each other in linear response regime, actually turn out to be different in non-linear regime.

Heavy ion track-structure calculations for radial dose in arbitrary materials

NASA Technical Reports Server (NTRS)

Cucinotta, Francis A.; Katz, Robert; Wilson, John W.; Dubey, Rajendra R.

1995-01-01

The delta-ray theory of track structure is compared with experimental data for the radial dose from heavy ion irradiation. The effects of electron transmission and the angular dependence of secondary electron ejection are included in the calculations. Several empirical formulas for electron range and energy are compared in a wide variety of materials in order to extend the application of the track-structure theory. The model of Rudd for the secondary electron-spectrum in proton collisions, which is based on a modified classical kinematics binary encounter model at high energies and a molecular promotion model at low energies, is employed. For heavier projectiles, the secondary electron spectrum is found by scaling the effective charge. Radial dose calculations for carbon, water, silicon, and gold are discussed. The theoretical data agreed well with the experimental data.

Nonmonotonic Classical Magnetoconductivity of a Two-Dimensional Electron Gas in a Disordered Array of Obstacles

NASA Astrophysics Data System (ADS)

Siboni, N. H.; Schluck, J.; Pierz, K.; Schumacher, H. W.; Kazazis, D.; Horbach, J.; Heinzel, T.

2018-02-01

Magnetotransport measurements in combination with molecular dynamics simulations on two-dimensional disordered Lorentz gases in the classical regime are reported. In quantitative agreement between experiment and simulation, the magnetoconductivity displays a pronounced peak as a function of the perpendicular magnetic field B which cannot be explained by existing kinetic theories. This peak is linked to the onset of a directed motion of the electrons along the contour of the disordered obstacle matrix when the cyclotron radius becomes smaller than the size of the obstacles. This directed motion leads to transient superdiffusive motion and strong scaling corrections in the vicinity of the insulator-to-conductor transitions of the Lorentz gas.

Quantum Stress: Density Functional Theory Formulation and Physical Manifestation

NASA Astrophysics Data System (ADS)

Hu, Hao; Liu, Feng

2012-02-01

The concept of ``quantum stress (QS)'' is introduced and formulated within density functional theory (DFT), to underlie extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. An explicit expression of QS (σ^Q) is derived in relation to the deformation potential of electronic states (ξ) and the variation of electron density (δn), σ^Q=ξ(δn), as a quantum analog of classical Hook's law. Two distinct QS manifestations are demonstrated quantitatively by DFT calculations: (1) in the form of bulk stress induced by charge carriers; and (2) in the form of surface stress induced by quantum confinement. QS has broad implications in physical phenomena and technological applications that are based on coupling of electronic structure with lattice strain.

Teaching Physics and Feeling Good about It.

ERIC Educational Resources Information Center

Prokop, Charles F.

1988-01-01

Describes a high school physics teaching sequence including more modern topics. The first quarter covers cosmology, astronomy, optics, wave mechanics, relativity, gravity, and quantum theory. The second quarter covers classical mechanics. The third quarter covers electromagnetism and electronics. The fourth quarter consists of thermodynamics and…

Quantum critical scaling in the disordered itinerant ferromagnet UCo 1-xFe xGe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Kevin; Eley, Serena Merteen; Civale, Leonardo

The Belitz-Kirkpatrick-Vojta (BKV) theory shows in excellent agreement with experiment that ferromagnetic quantum phase transitions (QPTs) in clean metals are generally first order due to the coupling of the magnetization to electronic soft modes, in contrast to the classical analogue that is an archetypical second-order phase transition. For disordered metals the BKV theory predicts that the secondorder nature of the QPT is restored because the electronic soft modes change their nature from ballistic to diffusive. Lastly, our low-temperature magnetization study identifies the ferromagnetic QPT in the disordered metal UCo 1$-$xFe xGe as the first clear example that exhibits the associatedmore » critical exponents predicted by the BKV theory.« less

Quantum critical scaling in the disordered itinerant ferromagnet UCo 1-xFe xGe

DOE PAGES

Huang, Kevin; Eley, Serena Merteen; Civale, Leonardo; ...

2016-11-30

The Belitz-Kirkpatrick-Vojta (BKV) theory shows in excellent agreement with experiment that ferromagnetic quantum phase transitions (QPTs) in clean metals are generally first order due to the coupling of the magnetization to electronic soft modes, in contrast to the classical analogue that is an archetypical second-order phase transition. For disordered metals the BKV theory predicts that the secondorder nature of the QPT is restored because the electronic soft modes change their nature from ballistic to diffusive. Lastly, our low-temperature magnetization study identifies the ferromagnetic QPT in the disordered metal UCo 1$-$xFe xGe as the first clear example that exhibits the associatedmore » critical exponents predicted by the BKV theory.« less

Classical theory of atomic collisions - The first hundred years

NASA Astrophysics Data System (ADS)

Grujić, Petar V.

2012-05-01

Classical calculations of the atomic processes started in 1911 with famous Rutherford's evaluation of the differential cross section for α particles scattered on foil atoms [1]. The success of these calculations was soon overshadowed by the rise of Quantum Mechanics in 1925 and its triumphal success in describing processes at the atomic and subatomic levels. It was generally recognized that the classical approach should be inadequate and it was neglected until 1953, when the famous paper by Gregory Wannier appeared, in which the threshold law for the single ionization cross section behaviour by electron impact was derived. All later calculations and experimental studies confirmed the law derived by purely classical theory. The next step was taken by Ian Percival and collaborators in 60s, who developed a general classical three-body computer code, which was used by many researchers in evaluating various atomic processes like ionization, excitation, detachment, dissociation, etc. Another approach was pursued by Michal Gryzinski from Warsaw, who started a far reaching programme for treating atomic particles and processes as purely classical objects [2]. Though often criticized for overestimating the domain of the classical theory, results of his group were able to match many experimental data. Belgrade group was pursuing the classical approach using both analytical and numerical calculations, studying a number of atomic collisions, in particular near-threshold processes. Riga group, lead by Modris Gailitis [3], contributed considerably to the field, as it was done by Valentin Ostrovsky and coworkers from Sanct Petersbourg, who developed powerful analytical methods within purely classical mechanics [4]. We shall make an overview of these approaches and show some of the remarkable results, which were subsequently confirmed by semiclassical and quantum mechanical calculations, as well as by the experimental evidence. Finally we discuss the theoretical and epistemological background of the classical calculations and explain why these turned out so successful, despite the essentially quantum nature of the atomic and subatomic systems.

Triboelectric effect: A new perspective on electron transfer process

NASA Astrophysics Data System (ADS)

Pan, Shuaihang; Zhang, Zhinan

2017-10-01

As interest in the triboelectric effect increases in line with the development of tribo-electrification related devices, the mechanisms involved in this phenomenon require more systematic review from the dual perspectives of developed classical insights and emerging quantum understanding. In this paper, the clear energy changing and transferring process of electrons have been proposed from the quantum point of view as the trigger for the charging initiation process in the triboelectric effect, and the phonon modes on the friction surfaces are believed to hold great importance as one of the main driving forces. Compatible with Maxwell Displacement Current theory, the complete consideration for charging steady state, i.e., the competition mechanisms between the breakdown process and the continuously charging process, and the balance mechanisms of phonon-electron interaction, built voltage, and induced polarization, are illustrated. In brief, the proposed theory emphasizes the fundamental role of electron transferring in tribo-electrical fields. By comparing certain experimental results from the previous studies, the theory is justified.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Mingda; Cui, Wenping; Dresselhaus, Mildred S.

Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum field theory of a dislocation has remained undiscovered for decades. Here in this article we present an exactly-solvable one-dimensional quantum field theory of a dislocation, for both edge and screw dislocations in an isotropic medium, by introducing a new quasiparticle which we have called the ‘dislon’. The electron-dislocation relaxation time can then be studied directly from the electron self-energy calculation, which is reducible to classical results. In addition, we predict that the electron energy will experience anmore » oscillation pattern near a dislocation. Compared with the electron density’s Friedel oscillation, such an oscillation is intrinsically different since it exists even with only single electron is present. With our approach, the effect of dislocations on materials’ non-mechanical properties can be studied at a full quantum field theoretical level.« less

A potential half-Heusler thermoelectric material ScAuSn: A first principle study

NASA Astrophysics Data System (ADS)

Joshi, H.; Rai, D. P.; Thapa, R. K.

2018-04-01

Density Functional Theory along with semi classical Boltzmann transport theory have been applied to study the electronic and thermoelectric property of the Heusler alloy ScAuSn. It has been found that ScAuSn is an indirect band gap semiconductor with a gap of 0.344 eV. The thermoelectric properties such as electrical conductivity (σ), Seebeck coefficient (S), electronic thermal conductivity (κ) etc. are reported as a function of chemical potential in the region ± 2.0 eV, with respect to constant temperature. The calculated ZT value is almost equal to 1, thus making ScAuSn a potential thermoelectric candidate.

Theory of electron-phonon-dislon interacting system—toward a quantized theory of dislocations

NASA Astrophysics Data System (ADS)

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; Andrejevic, Nina; Zhu, Yimei; Mahan, Gerald D.; Chen, Gang

2018-02-01

We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a ‘dislon’. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron-dislocation and phonon-dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories are derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron-phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation’s long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials’ functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.

Electrostatic fluctuations in collisional plasmas

NASA Astrophysics Data System (ADS)

Rozmus, W.; Brantov, A.; Fortmann-Grote, C.; Bychenkov, V. Yu.; Glenzer, S.

2017-10-01

We present a theory of electrostatic fluctuations in two-component plasmas where electrons and ions are described by Maxwellian distribution functions at unequal temperatures. Based on the exact solution of the Landau kinetic equation, that includes electron-electron, electron-ion, and ion-ion collision integrals, the dynamic form factor, S (k ⃗,ω ) , is derived for weakly coupled plasmas. The collective plasma responses at ion-acoustic, Langmuir, and entropy mode resonances are described for arbitrary wave numbers and frequencies in the entire range of plasma collisionality. The collisionless limit of S (k ⃗,ω ) and the strong-collision result based on the fluctuation-dissipation theorem and classical transport at Te=Ti are recovered and discussed. Results of several Thomson scattering experiments in the broad range of plasma parameters are described and discussed by means of our theory for S (k ⃗,ω ) .

Quantum Dynamics and a Semiclassical Description of the Photon.

ERIC Educational Resources Information Center

Henderson, Giles

1980-01-01

Uses computer graphics and nonstationary, superposition wave functions to reveal the dynamic quantum trajectories of several molecular and electronic transitions. These methods are then coupled with classical electromagnetic theory to provide a conceptually clear picture of the emission process and emitted radiation localized in time and space.…

Non-adiabatic dynamics close to conical intersections and the surface hopping perspective

PubMed Central

Malhado, João Pedro; Bearpark, Michael J.; Hynes, James T.

2014-01-01

Conical intersections play a major role in the current understanding of electronic de-excitation in polyatomic molecules, and thus in the description of photochemistry and photophysics of molecular systems. This article reviews aspects of the basic theory underlying the description of non-adiabatic transitions at conical intersections, with particular emphasis on the important case when the dynamics of the nuclei are treated classically. Within this classical nuclear motion framework, the main aspects of the surface hopping methodology in the conical intersection context are presented. The emerging picture from this treatment is that of electronic transitions around conical intersections dominated by the interplay of the nuclear velocity and the derivative non-adiabatic coupling vector field. PMID:25485263

Application of Dirac's Generalized Hamiltonian Dynamics to Atomic and Molecular Systems

NASA Astrophysics Data System (ADS)

Uzer, Turgay

2002-10-01

Incorporating electronic degrees of freedom into classical treatments of atoms and molecules is a challenging problem from both the practical and fundamental points of view. Because it goes to the heart of classical-quantal correspondence, there are now a number of prescriptions which differ by the extent of quantal information that they include. We reach back to Dirac for inspiration, who, half a century ago, designed a so-called Generalized Hamiltonian Dynamics (GHD) with applications to field theory in mind. Physically, the GHD is a purely classical formalism for systems with constraints; it incorporates the constraints into the Hamiltonian. We apply the GHD to atomic and molecular physics by choosing integrals of motion as the constraints. We show that this purely classical formalism allows the derivation of energies of non-radiating states.

Representing the thermal state in time-dependent density functional theory

DOE PAGES

Modine, N. A.; Hatcher, R. M.

2015-05-28

Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state bymore » a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wave functions are fixed by the initial state in TDDFT. Two key questions involve (1) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (2) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble. In Section II, we will address these questions by first demonstrating that thermodynamic expectations can be evaluated by averaging over certain many-body pure states, which we will call thermal states, and then constructing TDDFT states that approximate these thermal states. In Section III, we will present some numerical tests of the resulting theory, and in Section IV, we will summarize our main results and discuss some possible future directions for this work.« less

Quantum radiation reaction in laser-electron-beam collisions.

PubMed

Blackburn, T G; Ridgers, C P; Kirk, J G; Bell, A R

2014-01-10

It is possible using current high-intensity laser facilities to reach the quantum radiation reaction regime for energetic electrons. An experiment using a wakefield accelerator to drive GeV electrons into a counterpropagating laser pulse would demonstrate the increase in the yield of high-energy photons caused by the stochastic nature of quantum synchrotron emission: we show that a beam of 10(9) 1 GeV electrons colliding with a 30 fs laser pulse of intensity 10(22)  W cm(-2) will emit 6300 photons with energy greater than 700 MeV, 60× the number predicted by classical theory.

Radiation of a nonrelativistic particle during its finite motion in a central field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karnakov, B. M., E-mail: karnak@theor.mephi.ru; Korneev, Ph. A., E-mail: korneev@theor.mephi.ru; Popruzhenko, S. V.

The spectrum and expressions for the intensity of dipole radiation lines are obtained for a classical nonrelativistic charged particle that executes a finite aperiodic motion in an arbitrary central field along a non-closed trajectory. It is shown that, in this case of a conditionally periodic motion, the radiaton spectrum consists of two series of equally spaced lines. It is pointed out that, according to the correspondence principle, the rise of two such series in the classical theory corresponds to the well-known selection rule |{delta}l = 1 for the dipole radiation in a central field in quantum theory, where l ismore » the orbital angular momentum of the particle. The results obtained can be applied to the description of the radiation and the absorption of a classical collisionless electron plasma in nanoparticles irradiated by an intense laser field. As an example, the rate of collisionless absorption of electromagnetic wave energy in equilibrium isotropic nanoplasma is calculated.« less

Effects of Structural Deformation and Tube Chirality on Electronic Conductance of Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Svizhenko, Alexei; Maiti, Amitesh; Anantram, M. P.; Biegel, Bryan A. (Technical Monitor)

2002-01-01

A combination of large scale classical force-field (UFF), density functional theory (DFT), and tight-binding Green's function transport calculations is used to study the electronic properties of carbon nanotubes under the twist, bending, and atomic force microscope (AFM)-tip deformation. We found that in agreement with experiment a significant change in electronic conductance can be induced by AFM-tip deformation of metallic zigzag tubes and by twist deformation of armchair tubes. The effect is explained in terms of bandstructure change under deformation.

Stopping power of an electron gas with anisotropic temperature

NASA Astrophysics Data System (ADS)

Khelemelia, O. V.; Kholodov, R. I.

2016-04-01

A general theory of motion of a heavy charged particle in the electron gas with an anisotropic velocity distribution is developed within the quantum-field method. The analytical expressions for the dielectric susceptibility and the stopping power of the electron gas differs in no way from well-known classic formulas in the approximation of large and small velocities. Stopping power of the electron gas with anisotropic temperature in the framework of the quantum-field method is numerically calculated for an arbitrary angle between directions of the motion of the projectile particle and the electron beam. The results of the numerical calculations are compared with the dielectric model approach.

Electron energy can oscillate near a crystal dislocation

DOE PAGES

Li, Mingda; Cui, Wenping; Dresselhaus, Mildred S.; ...

2017-01-25

Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum field theory of a dislocation has remained undiscovered for decades. Here in this article we present an exactly-solvable one-dimensional quantum field theory of a dislocation, for both edge and screw dislocations in an isotropic medium, by introducing a new quasiparticle which we have called the ‘dislon’. The electron-dislocation relaxation time can then be studied directly from the electron self-energy calculation, which is reducible to classical results. In addition, we predict that the electron energy will experience anmore » oscillation pattern near a dislocation. Compared with the electron density’s Friedel oscillation, such an oscillation is intrinsically different since it exists even with only single electron is present. With our approach, the effect of dislocations on materials’ non-mechanical properties can be studied at a full quantum field theoretical level.« less

Processes of energy deposition by heavy-particle and electron impact. Final progress report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salop, A.; Smith, F.T.

1978-04-18

Progress is reported in three areas of reasearch during the present period: K-shell ionization in high energy collisions of heavy ions with light target atoms using the sudden (Magnus) approximation, K-L level matching phenomena associated with K-shell vacancy production in heavy-ion collisions, and studies of low energy collisions of electrons with molecules using semi-classical perturbation theory. A brief discussion of each of these activities is given.

On the quantum Landau collision operator and electron collisions in dense plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daligault, Jérôme, E-mail: daligaul@lanl.gov

2016-03-15

The quantum Landau collision operator, which extends the widely used Landau/Fokker-Planck collision operator to include quantum statistical effects, is discussed. The quantum extension can serve as a reference model for including electron collisions in non-equilibrium dense plasmas, in which the quantum nature of electrons cannot be neglected. In this paper, the properties of the Landau collision operator that have been useful in traditional plasma kinetic theory and plasma transport theory are extended to the quantum case. We outline basic properties in connection with the conservation laws, the H-theorem, and the global and local equilibrium distributions. We discuss the Fokker-Planck formmore » of the operator in terms of three potentials that extend the usual two Rosenbluth potentials. We establish practical closed-form expressions for these potentials under local thermal equilibrium conditions in terms of Fermi-Dirac and Bose-Einstein integrals. We study the properties of linearized quantum Landau operator, and extend two popular approximations used in plasma physics to include collisions in kinetic simulations. We apply the quantum Landau operator to the classic test-particle problem to illustrate the physical effects embodied in the quantum extension. We present useful closed-form expressions for the electron-ion momentum and energy transfer rates. Throughout the paper, similarities and differences between the quantum and classical Landau collision operators are emphasized.« less

On the quantum Landau collision operator and electron collisions in dense plasmas

NASA Astrophysics Data System (ADS)

Daligault, Jérôme

2016-03-01

The quantum Landau collision operator, which extends the widely used Landau/Fokker-Planck collision operator to include quantum statistical effects, is discussed. The quantum extension can serve as a reference model for including electron collisions in non-equilibrium dense plasmas, in which the quantum nature of electrons cannot be neglected. In this paper, the properties of the Landau collision operator that have been useful in traditional plasma kinetic theory and plasma transport theory are extended to the quantum case. We outline basic properties in connection with the conservation laws, the H-theorem, and the global and local equilibrium distributions. We discuss the Fokker-Planck form of the operator in terms of three potentials that extend the usual two Rosenbluth potentials. We establish practical closed-form expressions for these potentials under local thermal equilibrium conditions in terms of Fermi-Dirac and Bose-Einstein integrals. We study the properties of linearized quantum Landau operator, and extend two popular approximations used in plasma physics to include collisions in kinetic simulations. We apply the quantum Landau operator to the classic test-particle problem to illustrate the physical effects embodied in the quantum extension. We present useful closed-form expressions for the electron-ion momentum and energy transfer rates. Throughout the paper, similarities and differences between the quantum and classical Landau collision operators are emphasized.

The Examination of Reliability According to Classical Test and Generalizability on a Job Performance Scale

ERIC Educational Resources Information Center

Yelboga, Atilla; Tavsancil, Ezel

2010-01-01

In this research, the classical test theory and generalizability theory analyses were carried out with the data obtained by a job performance scale for the years 2005 and 2006. The reliability coefficients obtained (estimated) from the classical test theory and generalizability theory analyses were compared. In classical test theory, test retest…

Electrostatic fluctuations in collisional plasmas

DOE PAGES

Rozmus, W.; Brantov, A.; Fortmann-Grote, C.; ...

2017-10-12

Here, we present a theory of electrostatic fluctuations in two-component plasmas where electrons and ions are described by Maxwellian distribution functions at unequal temperatures. Based on the exact solution of the Landau kinetic equation, that includes electron-electron, electron-ion, and ion-ion collision integrals, the dynamic form factor, S( →k,ω), is derived for weakly coupled plasmas. The collective plasma responses at ion-acoustic, Langmuir, and entropy mode resonances are described for arbitrary wave numbers and frequencies in the entire range of plasma collisionality. The collisionless limit of S( →k,ω) and the strong-collision result based on the fluctuation-dissipation theorem and classical transport at Tmore » e = T i are recovered and discussed. Results of several Thomson scattering experiments in the broad range of plasma parameters are described and discussed by means of our theory for S( →k,ω).« less

Electrostatic fluctuations in collisional plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rozmus, W.; Brantov, A.; Fortmann-Grote, C.

Here, we present a theory of electrostatic fluctuations in two-component plasmas where electrons and ions are described by Maxwellian distribution functions at unequal temperatures. Based on the exact solution of the Landau kinetic equation, that includes electron-electron, electron-ion, and ion-ion collision integrals, the dynamic form factor, S( →k,ω), is derived for weakly coupled plasmas. The collective plasma responses at ion-acoustic, Langmuir, and entropy mode resonances are described for arbitrary wave numbers and frequencies in the entire range of plasma collisionality. The collisionless limit of S( →k,ω) and the strong-collision result based on the fluctuation-dissipation theorem and classical transport at Tmore » e = T i are recovered and discussed. Results of several Thomson scattering experiments in the broad range of plasma parameters are described and discussed by means of our theory for S( →k,ω).« less

Electrostatic fluctuations in collisional plasmas.

PubMed

Rozmus, W; Brantov, A; Fortmann-Grote, C; Bychenkov, V Yu; Glenzer, S

2017-10-01

We present a theory of electrostatic fluctuations in two-component plasmas where electrons and ions are described by Maxwellian distribution functions at unequal temperatures. Based on the exact solution of the Landau kinetic equation, that includes electron-electron, electron-ion, and ion-ion collision integrals, the dynamic form factor, S(k[over ⃗],ω), is derived for weakly coupled plasmas. The collective plasma responses at ion-acoustic, Langmuir, and entropy mode resonances are described for arbitrary wave numbers and frequencies in the entire range of plasma collisionality. The collisionless limit of S(k[over ⃗],ω) and the strong-collision result based on the fluctuation-dissipation theorem and classical transport at T_{e}=T_{i} are recovered and discussed. Results of several Thomson scattering experiments in the broad range of plasma parameters are described and discussed by means of our theory for S(k[over ⃗],ω).

Quantum-Classical Connection for Hydrogen Atom-Like Systems

ERIC Educational Resources Information Center

Syam, Debapriyo; Roy, Arup

2011-01-01

The Bohr-Sommerfeld quantum theory specifies the rules of quantization for circular and elliptical orbits for a one-electron hydrogen atom-like system. This article illustrates how a formula connecting the principal quantum number "n" and the length of the major axis of an elliptical orbit may be arrived at starting from the quantum…

Electrode redox reactions with polarizable molecules.

PubMed

Matyushov, Dmitry V

2018-04-21

A theory of redox reactions involving electron transfer between a metal electrode and a polarizable molecule in solution is formulated. Both the existence of molecular polarizability and its ability to change due to electron transfer distinguish this problem from classical theories of interfacial electrochemistry. When the polarizability is different between the oxidized and reduced states, the statistics of thermal fluctuations driving the reactant over the activation barrier becomes non-Gaussian. The problem of electron transfer is formulated as crossing of two non-parabolic free energy surfaces. An analytical solution for these free energy surfaces is provided and the activation barrier of electrode electron transfer is given in terms of two reorganization energies corresponding to the oxidized and reduced states of the molecule in solution. The new non-Gaussian theory is, therefore, based on two theory parameters in contrast to one-parameter Marcus formulation for electrode reactions. The theory, which is consistent with the Nernst equation, predicts asymmetry between the cathodic and anodic branches of the electrode current. They show different slopes at small electrode overpotentials and become curved at larger overpotentials. However, the curvature of the Tafel plot is reduced compared to the Marcus-Hush model and approaches the empirical Butler-Volmer form with different transfer coefficients for the anodic and cathodic currents.

Electrode redox reactions with polarizable molecules

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.

2018-04-01

A theory of redox reactions involving electron transfer between a metal electrode and a polarizable molecule in solution is formulated. Both the existence of molecular polarizability and its ability to change due to electron transfer distinguish this problem from classical theories of interfacial electrochemistry. When the polarizability is different between the oxidized and reduced states, the statistics of thermal fluctuations driving the reactant over the activation barrier becomes non-Gaussian. The problem of electron transfer is formulated as crossing of two non-parabolic free energy surfaces. An analytical solution for these free energy surfaces is provided and the activation barrier of electrode electron transfer is given in terms of two reorganization energies corresponding to the oxidized and reduced states of the molecule in solution. The new non-Gaussian theory is, therefore, based on two theory parameters in contrast to one-parameter Marcus formulation for electrode reactions. The theory, which is consistent with the Nernst equation, predicts asymmetry between the cathodic and anodic branches of the electrode current. They show different slopes at small electrode overpotentials and become curved at larger overpotentials. However, the curvature of the Tafel plot is reduced compared to the Marcus-Hush model and approaches the empirical Butler-Volmer form with different transfer coefficients for the anodic and cathodic currents.

Quantum and classical behavior in interacting bosonic systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hertzberg, Mark P.

It is understood that in free bosonic theories, the classical field theory accurately describes the full quantum theory when the occupancy numbers of systems are very large. However, the situation is less understood in interacting theories, especially on time scales longer than the dynamical relaxation time. Recently there have been claims that the quantum theory deviates spectacularly from the classical theory on this time scale, even if the occupancy numbers are extremely large. Furthermore, it is claimed that the quantum theory quickly thermalizes while the classical theory does not. The evidence for these claims comes from noticing a spectacular differencemore » in the time evolution of expectation values of quantum operators compared to the classical micro-state evolution. If true, this would have dramatic consequences for many important phenomena, including laboratory studies of interacting BECs, dark matter axions, preheating after inflation, etc. In this work we critically examine these claims. We show that in fact the classical theory can describe the quantum behavior in the high occupancy regime, even when interactions are large. The connection is that the expectation values of quantum operators in a single quantum micro-state are approximated by a corresponding classical ensemble average over many classical micro-states. Furthermore, by the ergodic theorem, a classical ensemble average of local fields with statistical translation invariance is the spatial average of a single micro-state. So the correlation functions of the quantum and classical field theories of a single micro-state approximately agree at high occupancy, even in interacting systems. Furthermore, both quantum and classical field theories can thermalize, when appropriate coarse graining is introduced, with the classical case requiring a cutoff on low occupancy UV modes. We discuss applications of our results.« less

Quasiclassical treatment of the Auger effect in slow ion-atom collisions

NASA Astrophysics Data System (ADS)

Frémont, F.

2017-09-01

A quasiclassical model based on the resolution of Hamilton equations of motion is used to get evidence for Auger electron emission following double-electron capture in 150-keV N e10 ++He collisions. Electron-electron interaction is taken into account during the collision by using pure Coulombic potential. To make sure that the helium target is stable before the collision, phenomenological potentials for the electron-nucleus interactions that simulate the Heisenberg principle are included in addition to the Coulombic potential. First, single- and double-electron captures are determined and compared with previous experiments and theories. Then, integration time evolution is calculated for autoionizing and nonautoionizing double capture. In contrast with single capture, the number of electrons originating from autoionization slowly increases with integration time. A fit of the calculated cross sections by means of an exponential function indicates that the average lifetime is 4.4 ×10-3a .u . , in very good agreement with the average lifetime deduced from experiments and a classical model introduced to calculate individual angular momentum distributions. The present calculation demonstrates the ability of classical models to treat the Auger effect, which is a pure quantum effect.

Theory of the classical electron gas

NASA Technical Reports Server (NTRS)

Guernsey, R. L.

1978-01-01

In a previous paper Cohen and Murphy (1969) used the Meeron resummation (1958) of the Mayer diagrams (1950) to calculate the pair correlation for the classical electron gas in thermal equilibrium. They found that successive terms in the expression for the pair correlation were more and more singular for small interparticle spacing, actually dominating the Debye-Hueckel result for sufficiently small distances. This led to apparent divergence in the higher order contributions to the internal energy. The present paper shows that the apparent anomalies in the Cohen-Murphy results can be removed without further resummation by a more careful treatment of the region of small interparticle spacing. It is shown that there is really no anomalous behavior at short range in any order and all integrals in the expression for the internal energy converge.

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pederson, Mark R., E-mail: mark.pederson@science.doe.gov

2015-02-14

A recent modification of the Perdew-Zunger self-interaction-correction to the density-functional formalism has provided a framework for explicitly restoring unitary invariance to the expression for the total energy. The formalism depends upon construction of Löwdin orthonormalized Fermi-orbitals which parametrically depend on variational quasi-classical electronic positions. Derivatives of these quasi-classical electronic positions, required for efficient minimization of the self-interaction corrected energy, are derived and tested, here, on atoms. Total energies and ionization energies in closed-shell singlet atoms, where correlation is less important, using the Perdew-Wang 1992 Local Density Approximation (PW92) functional, are in good agreement with experiment and non-relativistic quantum-Monte-Carlo results albeitmore » slightly too low.« less

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

NASA Astrophysics Data System (ADS)

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M. N.; Head-Gordon, Teresa; Skylaris, Chris-Kriton

2017-03-01

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.

PubMed

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M N; Head-Gordon, Teresa; Skylaris, Chris-Kriton

2017-03-28

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes-in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

DOE PAGES

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; ...

2017-03-28

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities aremore » treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.« less

Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities aremore » treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes—in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Furthermore, both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.« less

Atomic-Scale Lightning Rod Effect in Plasmonic Picocavities: A Classical View to a Quantum Effect.

PubMed

Urbieta, Mattin; Barbry, Marc; Zhang, Yao; Koval, Peter; Sánchez-Portal, Daniel; Zabala, Nerea; Aizpurua, Javier

2018-01-23

Plasmonic gaps are known to produce nanoscale localization and enhancement of optical fields, providing small effective mode volumes of about a few hundred nm 3 . Atomistic quantum calculations based on time-dependent density functional theory reveal the effect of subnanometric localization of electromagnetic fields due to the presence of atomic-scale features at the interfaces of plasmonic gaps. Using a classical model, we explain this as a nonresonant lightning rod effect at the atomic scale that produces an extra enhancement over that of the plasmonic background. The near-field distribution of atomic-scale hot spots around atomic features is robust against dynamical screening and spill-out effects and follows the potential landscape determined by the electron density around the atomic sites. A detailed comparison of the field distribution around atomic hot spots from full quantum atomistic calculations and from the local classical approach considering the geometrical profile of the atoms' electronic density validates the use of a classical framework to determine the effective mode volume in these extreme subnanometric optical cavities. This finding is of practical importance for the community of surface-enhanced molecular spectroscopy and quantum nanophotonics, as it provides an adequate description of the local electromagnetic fields around atomic-scale features with use of simplified classical methods.

A proposed method for electronic feedback compensation of damping in ferromagnetic resonance

DOE PAGES

Zohar, S.; Sterbinsky, G. E.

2017-07-10

Here, we propose an experimental technique for extending feedback compensation of dissipative radiation used in nuclear magnetic resonance (NMR) to encompass ferromagnetic resonance (FMR). This method uses a balanced microwave power detector whose output is phase shifted π/2, amplified, and fed back to drive precession. Using classical control theory, we predict an electronically controllable narrowing of field swept FMR line-widths. This technique is predicted to compensate other sources of spin dissipation in addition to radiative loss.

A proposed method for electronic feedback compensation of damping in ferromagnetic resonance

NASA Astrophysics Data System (ADS)

Zohar, S.; Sterbinsky, G. E.

2017-12-01

We propose an experimental technique for extending feedback compensation of dissipative radiation used in nuclear magnetic resonance (NMR) to encompass ferromagnetic resonance (FMR). This method uses a balanced microwave power detector whose output is phase shifted π / 2 , amplified, and fed back to drive precession. Using classical control theory, we predict an electronically controllable narrowing of field swept FMR line-widths. This technique is predicted to compensate other sources of spin dissipation in addition to radiative loss.

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

DOE PAGES

Miller, William H.; Cotton, Stephen J.

2016-08-28

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory - e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer valuesmore » of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states - and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.« less

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix.

PubMed

Miller, William H; Cotton, Stephen J

2016-08-28

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory-e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states-and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

Electron transmission through a steel capillary

NASA Astrophysics Data System (ADS)

Maljković, J. B.; Borka, D.; Ranković, M. Lj.; Marinković, B. P.; Milosavljević, A. R.; Lemell, C.; Tőkési, K.

2018-05-01

The transmission of low-energy electrons through a macroscopic steel capillary has been investigated both experimentally and theoretically. The length of the steel capillary was L = 19.5 mm and the inner diameter was d = 0.9 mm. The kinetic energy distribution of electrons transmitted through the steel capillary was recorded for a tilt angle of ψ = 2.6 ° of the incident electron beam with respect to the capillary axis. Accompanying simulations based on classical transport theory reproduce the experimental data to a high degree of agreement. Transmission for other tilt angles has also been simulated to investigate the influence of the tilt angle on the guiding efficiency.

Size and shape dependence of electronic and optical excitations in TiO2 nanocrystals

NASA Astrophysics Data System (ADS)

Baishya, Kopinjol; Ogut, Serdar

2013-03-01

We present results for the electronic structures, quasi-particle gaps, and the absorption spectra of TiO2 nanocrystals of both rutile and anatase phases with various shapes, sizes, and surfaces exposed. We study the size and shape dependences of these electronic and optical properties, computed both within time-dependent density functional theory and many-body perturbation methods such as the GW-BSE, using appropriately passivated nanocrystals to mimic bulk termination. Surface effects are examined by using nanocrystals of various sizes with particular surfaces, such as (110) in rutile and (101) in anatase phases, exposed. We interpret the resulting optical absorption spectra of these nanocrystals in terms of the bulk spectra and compare them with predictions from classical Mie-Gans theory. This work was supported by the DOE Grant No. DE-FG02-09ER16072.

Diagrammar in classical scalar field theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cattaruzza, E., E-mail: Enrico.Cattaruzza@gmail.com; Gozzi, E., E-mail: gozzi@ts.infn.it; INFN, Sezione di Trieste

2011-09-15

In this paper we analyze perturbatively a g{phi}{sup 4}classical field theory with and without temperature. In order to do that, we make use of a path-integral approach developed some time ago for classical theories. It turns out that the diagrams appearing at the classical level are many more than at the quantum level due to the presence of extra auxiliary fields in the classical formalism. We shall show that a universal supersymmetry present in the classical path-integral mentioned above is responsible for the cancelation of various diagrams. The same supersymmetry allows the introduction of super-fields and super-diagrams which considerably simplifymore » the calculations and make the classical perturbative calculations almost 'identical' formally to the quantum ones. Using the super-diagrams technique, we develop the classical perturbation theory up to third order. We conclude the paper with a perturbative check of the fluctuation-dissipation theorem. - Highlights: > We provide the Feynman diagrams of perturbation theory for a classical field theory. > We give a super-formalism which links the quantum diagrams to the classical ones. > We check perturbatively the fluctuation-dissipation theorem.« less

Counterintuitive electron localisation from density-functional theory with polarisable solvent models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dale, Stephen G., E-mail: sdale@ucmerced.edu; Johnson, Erin R., E-mail: erin.johnson@dal.ca

2015-11-14

Exploration of the solvated electron phenomena using density-functional theory (DFT) generally results in prediction of a localised electron within an induced solvent cavity. However, it is well known that DFT favours highly delocalised charges, rendering the localisation of a solvated electron unexpected. We explore the origins of this counterintuitive behaviour using a model Kevan-structure system. When a polarisable-continuum solvent model is included, it forces electron localisation by introducing a strong energetic bias that favours integer charges. This results in the formation of a large energetic barrier for charge-hopping and can cause the self-consistent field to become trapped in local minimamore » thus converging to stable solutions that are higher in energy than the ground electronic state. Finally, since the bias towards integer charges is caused by the polarisable continuum, these findings will also apply to other classical polarisation corrections, as in combined quantum mechanics and molecular mechanics (QM/MM) methods. The implications for systems beyond the solvated electron, including cationic DNA bases, are discussed.« less

A Postulated Mechanism That Leads to Materialization and Dematerialization of Matter and to Antigravity.

ERIC Educational Resources Information Center

Bearden, Thomas E.

This document presents a discussion of the postulated mechanism that leads to the materialization and dematerialization of matter and to antigravity. The mechanism also explains why an orbital electron does not radiate energy, in contradiction to classical electromagnetic theory. One of the paradoxes of special relativity is explained. A new model…

A computational study of photo-induced electron transfer rate constants in subphthalocyanine/C60 organic photovoltaic materials via Fermi's golden rule

NASA Astrophysics Data System (ADS)

Lee, Myeong H.; Dunietz, Barry D.; Geva, Eitan

2014-03-01

We present a methodology to obtain the photo-induced electron transfer rate constant in organic photovoltaic (OPV) materials within the framework of Fermi's golden rule, using inputs obtained from first-principles electronic structure calculation. Within this approach, the nuclear vibrational modes are treated quantum-mechanically and a short-time approximation is avoided in contrast to the classical Marcus theory where these modes are treated classically within the high-temperature and short-time limits. We demonstrate our methodology on boron-subphthalocyanine-chloride/C60 OPV system to determine the rate constants of electron transfer and electron recombination processes upon photo-excitation. We consider two representative donor/acceptor interface configurations to investigate the effect of interface configuration on the charge transfer characteristics of OPV materials. In addition, we determine the time scale of excited states population by employing a master equation after obtaining the rate constants for all accessible electronic transitions. This work is pursued as part of the Center for Solar and Thermal Energy Conversion, an Energy Frontier Research Center funded by the US Department of Energy Office of Science, Office of Basic Energy Sciences under 390 Award No. DE-SC0000957.

Nuclear quantum effects in electronically adiabatic quantum time correlation functions: Application to the absorption spectrum of a hydrated electron

NASA Astrophysics Data System (ADS)

Turi, László; Hantal, György; Rossky, Peter J.; Borgis, Daniel

2009-07-01

A general formalism for introducing nuclear quantum effects in the expression of the quantum time correlation function of an operator in a multilevel electronic system is presented in the adiabatic limit. The final formula includes the nuclear quantum time correlation functions of the operator matrix elements, of the energy gap, and their cross terms. These quantities can be inferred and evaluated from their classical analogs obtained by mixed quantum-classical molecular dynamics simulations. The formalism is applied to the absorption spectrum of a hydrated electron, expressed in terms of the time correlation function of the dipole operator in the ground electronic state. We find that both static and dynamic nuclear quantum effects distinctly influence the shape of the absorption spectrum, especially its high energy tail related to transitions to delocalized electron states. Their inclusion does improve significantly the agreement between theory and experiment for both the low and high frequency edges of the spectrum. It does not appear sufficient, however, to resolve persistent deviations in the slow Lorentzian-like decay part of the spectrum in the intermediate 2-3 eV region.

Anomalously large effects of pressure on electron transfer kinetics in solution: The aqueous manganate(VI)-permanganate(VII) system

NASA Astrophysics Data System (ADS)

Swaddle, T. W.; Spiccia, L.

1986-05-01

The classical Stranks-Hush-Marcus theory of pressure effects on the rates of outer-sphere electron transfer reaction rates in solution underestimates |ΔV ∗| specifically, for the MnO 4/MnO 42- (aq) exchange, ΔV ∗=-21.2 (observed) vs. -6.6 cm3mol-1 (calculated). This discrepancy can best be resolved by conceding that the Mn-Mn separation σ in the transition state is variable and pressure-sensitive in the context of non-adiabatic electron transfer within an ellipsoidal cavity with σ ∼ 550 pm.

Quantum Field Theory Approach to Condensed Matter Physics

NASA Astrophysics Data System (ADS)

Marino, Eduardo C.

2017-09-01

Preface; Part I. Condensed Matter Physics: 1. Independent electrons and static crystals; 2. Vibrating crystals; 3. Interacting electrons; 4. Interactions in action; Part II. Quantum Field Theory: 5. Functional formulation of quantum field theory; 6. Quantum fields in action; 7. Symmetries: explicit or secret; 8. Classical topological excitations; 9. Quantum topological excitations; 10. Duality, bosonization and generalized statistics; 11. Statistical transmutation; 12. Pseudo quantum electrodynamics; Part III. Quantum Field Theory Approach to Condensed Matter Systems: 13. Quantum field theory methods in condensed matter; 14. Metals, Fermi liquids, Mott and Anderson insulators; 15. The dynamics of polarons; 16. Polyacetylene; 17. The Kondo effect; 18. Quantum magnets in 1D: Fermionization, bosonization, Coulomb gases and 'all that'; 19. Quantum magnets in 2D: nonlinear sigma model, CP1 and 'all that'; 20. The spin-fermion system: a quantum field theory approach; 21. The spin glass; 22. Quantum field theory approach to superfluidity; 23. Quantum field theory approach to superconductivity; 24. The cuprate high-temperature superconductors; 25. The pnictides: iron based superconductors; 26. The quantum Hall effect; 27. Graphene; 28. Silicene and transition metal dichalcogenides; 29. Topological insulators; 30. Non-abelian statistics and quantum computation; References; Index.

Quantum optical signatures in strong-field laser physics: Infrared photon counting in high-order-harmonic generation.

PubMed

Gonoskov, I A; Tsatrafyllis, N; Kominis, I K; Tzallas, P

2016-09-07

We analytically describe the strong-field light-electron interaction using a quantized coherent laser state with arbitrary photon number. We obtain a light-electron wave function which is a closed-form solution of the time-dependent Schrödinger equation (TDSE). This wave function provides information about the quantum optical features of the interaction not accessible by semi-classical theories. With this approach we can reveal the quantum optical properties of high harmonic generation (HHG) process in gases by measuring the photon statistics of the transmitted infrared (IR) laser radiation. This work can lead to novel experiments in high-resolution spectroscopy in extreme-ultraviolet (XUV) and attosecond science without the need to measure the XUV light, while it can pave the way for the development of intense non-classical light sources.

On the Relationship Between Classical Test Theory and Item Response Theory: From One to the Other and Back.

PubMed

Raykov, Tenko; Marcoulides, George A

2016-04-01

The frequently neglected and often misunderstood relationship between classical test theory and item response theory is discussed for the unidimensional case with binary measures and no guessing. It is pointed out that popular item response models can be directly obtained from classical test theory-based models by accounting for the discrete nature of the observed items. Two distinct observational equivalence approaches are outlined that render the item response models from corresponding classical test theory-based models, and can each be used to obtain the former from the latter models. Similarly, classical test theory models can be furnished using the reverse application of either of those approaches from corresponding item response models.

Comparative analyses of plasma probe diagnostics techniques

DOE Office of Scientific and Technical Information (OSTI.GOV)

Godyak, V. A.; Alexandrovich, B. M.

The subject of this paper is a comparative analysis of the plasma parameters inferred from the classical Langmuir probe procedure, from different theories of the ion current to the probe, and from measured electron energy distribution function (EEDF) obtained by double differentiation of the probe characteristic. We concluded that the plasma parameters inferred from the classical Langmuir procedure can be subjected to significant inaccuracy due to the non-Maxwellian EEDF, uncertainty of locating the plasma potential, and the arbitrariness of the ion current approximation. The plasma densities derived from the ion part of the probe characteristics diverge by as much asmore » an order of magnitude from the density calculated according to Langmuir procedure or calculated as corresponding integral of the measured EEDF. The electron temperature extracted from the ion part is always subjected to uncertainty. Such inaccuracy is attributed to modification of the EEDF for fast electrons due to inelastic electron collisions, and to deficiencies in the existing ion current theories; i.e., unrealistic assumptions about Maxwellian EEDFs, underestimation of the ion collisions and the ion ambipolar drift, and discounting deformation of the one-dimensional structure of the region perturbed by the probe. We concluded that EEDF measurement is the single reliable probe diagnostics for the basic research and industrial applications of highly non-equilibrium gas discharge plasmas. Examples of EEDF measurements point up importance of examining the probe current derivatives in real time and reiterate significance of the equipment technical characteristics, such as high energy resolution and wide dynamic range.« less

Comparative analyses of plasma probe diagnostics techniques

NASA Astrophysics Data System (ADS)

Godyak, V. A.; Alexandrovich, B. M.

2015-12-01

The subject of this paper is a comparative analysis of the plasma parameters inferred from the classical Langmuir probe procedure, from different theories of the ion current to the probe, and from measured electron energy distribution function (EEDF) obtained by double differentiation of the probe characteristic. We concluded that the plasma parameters inferred from the classical Langmuir procedure can be subjected to significant inaccuracy due to the non-Maxwellian EEDF, uncertainty of locating the plasma potential, and the arbitrariness of the ion current approximation. The plasma densities derived from the ion part of the probe characteristics diverge by as much as an order of magnitude from the density calculated according to Langmuir procedure or calculated as corresponding integral of the measured EEDF. The electron temperature extracted from the ion part is always subjected to uncertainty. Such inaccuracy is attributed to modification of the EEDF for fast electrons due to inelastic electron collisions, and to deficiencies in the existing ion current theories; i.e., unrealistic assumptions about Maxwellian EEDFs, underestimation of the ion collisions and the ion ambipolar drift, and discounting deformation of the one-dimensional structure of the region perturbed by the probe. We concluded that EEDF measurement is the single reliable probe diagnostics for the basic research and industrial applications of highly non-equilibrium gas discharge plasmas. Examples of EEDF measurements point up importance of examining the probe current derivatives in real time and reiterate significance of the equipment technical characteristics, such as high energy resolution and wide dynamic range.

Theory of the stopping power of fast multicharged ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yudin, G.L.

1991-12-01

The processes of Coulomb excitation and ionization of atoms by a fast charged particle moving along a classical trajectory are studied. The target electrons are described by the Dirac equation, while the field of the incident particle is described by the Lienard-Wiechert potential. The theory is formulated in the form most convenient for investigation of various characteristics of semiclassical atomic collisions. The theory of sudden perturbations, which is valid at high enough velocities for a high projectile charge, is employed to obtain probabilities and cross sections of the Coulomb excitation and ionization of atomic hydrogen by fast multiply charged ions.more » Based on the semiclassical sudden Born approximation, the ionization cross section and the average electronic energy loss of a fast ion in a single collision with an atom are investigated over a wide specific energy range from 500 keV/amu to 50 MeV/amu.« less

Cross-section and rate formulas for electron-impact ionization, excitation, deexcitation, and total depopulation of excited atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vriens, L.; Smeets, A.H.M.

1980-09-01

For electron-induced ionization, excitation, and de-excitation, mainly from excited atomic states, a detailed analysis is presented of the dependence of the cross sections and rate coefficients on electron energy and temperature, and on atomic parameters. A wide energy range is covered, including sudden as well as adiabatic collisions. By combining the available experimental and theoretical information, a set of simple analytical formulas is constructed for the cross sections and rate coefficients of the processes mentioned, for the total depopulation, and for three-body recombination. The formulas account for large deviations from classical and semiclassical scaling, as found for excitation. They agreemore » with experimental data and with the theories in their respective ranges of validity, but have a wider range of validity than the separate theories. The simple analytical form further facilitates the application in plasma modeling.« less

Stokes paradox in electronic Fermi liquids

NASA Astrophysics Data System (ADS)

Lucas, Andrew

2017-03-01

The Stokes paradox is the statement that in a viscous two-dimensional fluid, the "linear response" problem of fluid flow around an obstacle is ill posed. We present a simple consequence of this paradox in the hydrodynamic regime of a Fermi liquid of electrons in two-dimensional metals. Using hydrodynamics and kinetic theory, we estimate the contribution of a single cylindrical obstacle to the global electrical resistance of a material, within linear response. Momentum relaxation, present in any realistic electron liquid, resolves the classical paradox. Nonetheless, this paradox imprints itself in the resistance, which can be parametrically larger than predicted by Ohmic transport theory. We find a remarkably rich set of behaviors, depending on whether or not the quasiparticle dynamics in the Fermi liquid should be treated as diffusive, hydrodynamic, or ballistic on the length scale of the obstacle. We argue that all three types of behavior are observable in present day experiments.

Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Da; Zheng, Bin; Lin, Guang

2014-08-29

We have developed efficient numerical algorithms for the solution of 3D steady-state Poisson-Nernst-Planck equations (PNP) with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are discretized by finite difference scheme and solved iteratively by Gummel method with relaxation. The Nernst-Planck equations are transformed into Laplace equations through the Slotboom transformation. Algebraic multigrid method is then applied to efficiently solve the Poisson equation and the transformed Nernst-Planck equations. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is proposed which reduces computational complexity from O(N2) to O(NlogN) where N is themore » number of grid points. Integrals involving Dirac delta function are evaluated directly by coordinate transformation which yields more accurate result compared to applying numerical quadrature to an approximated delta function. Numerical results for ion and electron transport in solid electrolyte for Li ion batteries are shown to be in good agreement with the experimental data and the results from previous studies.« less

Negative local resistance caused by viscous electron backflow in graphene.

PubMed

Bandurin, D A; Torre, I; Krishna Kumar, R; Ben Shalom, M; Tomadin, A; Principi, A; Auton, G H; Khestanova, E; Novoselov, K S; Grigorieva, I V; Ponomarenko, L A; Geim, A K; Polini, M

2016-03-04

Graphene hosts a unique electron system in which electron-phonon scattering is extremely weak but electron-electron collisions are sufficiently frequent to provide local equilibrium above the temperature of liquid nitrogen. Under these conditions, electrons can behave as a viscous liquid and exhibit hydrodynamic phenomena similar to classical liquids. Here we report strong evidence for this transport regime. We found that doped graphene exhibits an anomalous (negative) voltage drop near current-injection contacts, which is attributed to the formation of submicrometer-size whirlpools in the electron flow. The viscosity of graphene's electron liquid is found to be ~0.1 square meters per second, an order of magnitude higher than that of honey, in agreement with many-body theory. Our work demonstrates the possibility of studying electron hydrodynamics using high-quality graphene. Copyright © 2016, American Association for the Advancement of Science.

Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.

PubMed

Meisner, Jan; Markmeyer, Max N; Bohner, Matthias U; Kästner, Johannes

2017-08-30

Atom tunneling in the hydrogen atom transfer reaction of the 2,4,6-tri-tert-butylphenyl radical to 3,5-di-tert-butylneophyl, which has a short but strongly curved reaction path, was investigated using instanton theory. We found the tunneling path to deviate qualitatively from the classical intrinsic reaction coordinate, the steepest-descent path in mass-weighted Cartesian coordinates. To perform that comparison, we implemented a new variant of the predictor-corrector algorithm for the calculation of the intrinsic reaction coordinate. We used the reaction force analysis method as a means to decompose the reaction barrier into structural and electronic components. Due to the narrow energy barrier, atom tunneling is important in the abovementioned reaction, even above room temperature. Our calculated rate constants between 350 K and 100 K agree well with experimental values. We found a H/D kinetic isotope effect of almost 10 6 at 100 K. Tunneling dominates the protium transfer below 400 K and the deuterium transfer below 300 K. We compared the lengths of the tunneling path and the classical path for the hydrogen atom transfer in the reaction HCl + Cl and quantified the corner cutting in this reaction. At low temperature, the tunneling path is about 40% shorter than the classical path.

Microscopic Electron Dynamics in Metal Nanoparticles for Photovoltaic Systems.

PubMed

Kluczyk, Katarzyna; Jacak, Lucjan; Jacak, Witold; David, Christin

2018-06-25

Nanoparticles—regularly patterned or randomly dispersed—are a key ingredient for emerging technologies in photonics. Of particular interest are scattering and field enhancement effects of metal nanoparticles for energy harvesting and converting systems. An often neglected aspect in the modeling of nanoparticles are light interaction effects at the ultimate nanoscale beyond classical electrodynamics. Those arise from microscopic electron dynamics in confined systems, the accelerated motion in the plasmon oscillation and the quantum nature of the free electron gas in metals, such as Coulomb repulsion and electron diffusion. We give a detailed account on free electron phenomena in metal nanoparticles and discuss analytic expressions stemming from microscopic (Random Phase Approximation—RPA) and semi-classical (hydrodynamic) theories. These can be incorporated into standard computational schemes to produce more reliable results on the optical properties of metal nanoparticles. We combine these solutions into a single framework and study systematically their joint impact on isolated Au, Ag, and Al nanoparticles as well as dimer structures. The spectral position of the plasmon resonance and its broadening as well as local field enhancement show an intriguing dependence on the particle size due to the relevance of additional damping channels.

Optical properties of medium size noble and transition metal nanoparticles

NASA Astrophysics Data System (ADS)

Idrobo, Juan C.; Pantelides, Sokrates T.

2009-03-01

Using first-principles methods within time dependent density functional theory and the local density approximation (TDLDA) the absorption spectra of medium size (˜20-80 atoms) silver, gold and copper nanoparticles have been calculated. The nanoparticles are fcc fragments with different aspect ratios. We find that in the case of Ag nanoparticles is well reproduced by classical electrodynamics theory based in Mie's formalism, using the dielectric function of bulk Ag and taking into account the nanoparticle shape. For the case of Cu and Au, there is a similarity in the overall features of the quantum mechanical and classical spectra, but no detailed agreement. We will discuss the role that the d-electrons among all the different elements and the surface states play in controlling the optical properties of the nanoparticles. This work was supported by GOALI NSF grant (DMR-0513048), DOE, the Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, and Alcoa Inc.

Nonadiabatic Dynamics May Be Probed through Electronic Coherence in Time-Resolved Photoelectron Spectroscopy.

PubMed

Bennett, Kochise; Kowalewski, Markus; Mukamel, Shaul

2016-02-09

We present a hierarchy of Fermi golden rules (FGRs) that incorporate strongly coupled electronic/nuclear dynamics in time-resolved photoelectron spectroscopy (TRPES) signals at different levels of theory. Expansion in the joint electronic and nuclear eigenbasis yields the numerically most challenging exact FGR (eFGR). The quasistatic Fermi Golden Rule (qsFGR) neglects nuclear motion during the photoionization process but takes into account electronic coherences as well as populations initially present in the pumped matter as well as those generated internally by coupling between electronic surfaces. The standard semiclassical Fermi Golden Rule (scFGR) neglects the electronic coherences and the nuclear kinetic energy during the ionizing pulse altogether, yielding the classical Condon approximation. The coherence contributions depend on the phase-profile of the ionizing field, allowing coherent control of TRPES signals. The photoelectron spectrum from model systems is simulated using these three levels of theory. The eFGR and the qsFGR show temporal oscillations originating from the electronic or vibrational coherences generated as the nuclear wave packet traverses a conical intersection. These oscillations, which are missed by the scFGR, directly reveal the time-evolving splitting between electronic states of the neutral molecule in the curve-crossing regime.

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations

NASA Astrophysics Data System (ADS)

Cotton, Stephen Joshua

An approach has been developed for extracting approximate quantum state-to-state information from classical trajectory simulations which "quantizes" symmetrically both the initial and final classical actions associated with the degrees of freedom of interest using quantum number bins (or "window functions") which are significantly narrower than unit-width. This approach thus imposes a more stringent quantization condition on classical trajectory simulations than has been traditionally employed, while doing so in a manner that is time-symmetric and microscopically reversible. To demonstrate this "symmetric quasi-classical" (SQC) approach for a simple real system, collinear H + H2 reactive scattering calculations were performed [S.J. Cotton and W.H. Miller, J. Phys. Chem. A 117, 7190 (2013)] with SQC-quantization applied to the H 2 vibrational degree of freedom (DOF). It was seen that the use of window functions of approximately 1/2-unit width led to calculated reaction probabilities in very good agreement with quantum mechanical results over the threshold energy region, representing a significant improvement over what is obtained using the traditional quasi-classical procedure. The SQC approach was then applied [S.J. Cotton and W.H. Miller, J. Chem. Phys. 139, 234112 (2013)] to the much more interesting and challenging problem of incorporating non-adiabatic effects into what would otherwise be standard classical trajectory simulations. To do this, the classical Meyer-Miller (MM) Hamiltonian was used to model the electronic DOFs, with SQC-quantization applied to the classical "electronic" actions of the MM model---representing the occupations of the electronic states---in order to extract the electronic state population dynamics. It was demonstrated that if one ties the zero-point energy (ZPE) of the electronic DOFs to the SQC windowing function's width parameter this very simple SQC/MM approach is capable of quantitatively reproducing quantum mechanical results for a range of standard benchmark models of electronically non-adiabatic processes, including applications where "quantum" coherence effects are significant. Notably, among these benchmarks was the well-studied "spin-boson" model of condensed phase non-adiabatic dynamics, in both its symmetric and asymmetric forms---the latter of which many classical approaches fail to treat successfully. The SQC/MM approach to the treatment of non-adiabatic dynamics was next applied [S.J. Cotton, K. Igumenshchev, and W.H. Miller, J. Chem. Phys., 141, 084104 (2014)] to several recently proposed models of condensed phase electron transfer (ET) processes. For these problems, a flux-side correlation function framework modified for consistency with the SQC approach was developed for the calculation of thermal ET rate constants, and excellent accuracy was seen over wide ranges of non-adiabatic coupling strength and energetic bias/exothermicity. Significantly, the "inverted regime" in thermal rate constants (with increasing bias) known from Marcus Theory was reproduced quantitatively for these models---representing the successful treatment of another regime that classical approaches generally have difficulty in correctly describing. Relatedly, a model of photoinduced proton coupled electron transfer (PCET) was also addressed, and it was shown that the SQC/MM approach could reasonably model the explicit population dynamics of the photoexcited electron donor and acceptor states over the four parameter regimes considered. The potential utility of the SQC/MM technique lies in its stunning simplicity and the ease by which it may readily be incorporated into "ordinary" molecular dynamics (MD) simulations. In short, a typical MD simulation may be augmented to take non-adiabatic effects into account simply by introducing an auxiliary pair of classical "electronic" action-angle variables for each energetically viable Born-Oppenheimer surface, and time-evolving these auxiliary variables via Hamilton's equations (using the MM electronic Hamiltonian) in the same manner that the other classical variables---i.e., the coordinates of all the nuclei---are evolved forward in time. In a complex molecular system involving many hundreds or thousands of nuclear DOFs, the propagation of these extra "electronic" variables represents a modest increase in computational effort, and yet, the examples presented herein suggest that in many instances the SQC/MM approach will describe the true non-adiabatic quantum dynamics to a reasonable and useful degree of quantitative accuracy.

Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Remsing, Richard C.; Duignan, Timothy T.; Baer, Marcel D.

Understanding the nature of ionic hydration at a fundamental level has eluded scientists despite intense interest for nearly a century. In particular, the microscopic origins of the asymmetry of ion solvation thermodynamics with respect to the sign of the ionic charge remains a mystery. Here, we determine the response of accurate quantum mechanical water models to strong nanoscale solvation forces arising from excluded volumes and ionic electrostatic fields. This is compared to the predictions of two important limiting classes of classical models of water with fixed point changes, differing in their treatment of "lone-pair" electrons. Using the quantum water modelmore » as our standard of accuracy, we find that a single fixed classical treatment of lone pair electrons cannot accurately describe solvation of both apolar and cationic solutes, underlining the need for a more flexible description of local electronic effects in solvation processes. However, we explicitly show that all water models studied respond to weak long-ranged electrostatic perturbations in a manner that follows macroscopic dielectric continuum models, as would be expected. We emphasize the importance of these findings in the context of realistic ion models, using density functional theory and empirical models, and discuss the implications of our results for quantitatively accurate reduced descriptions of solvation in dielectric media.« less

On the Relationship between Classical Test Theory and Item Response Theory: From One to the Other and Back

ERIC Educational Resources Information Center

Raykov, Tenko; Marcoulides, George A.

2016-01-01

The frequently neglected and often misunderstood relationship between classical test theory and item response theory is discussed for the unidimensional case with binary measures and no guessing. It is pointed out that popular item response models can be directly obtained from classical test theory-based models by accounting for the discrete…

Fundamental theories of waves and particles formulated without classical mass

NASA Astrophysics Data System (ADS)

Fry, J. L.; Musielak, Z. E.

2010-12-01

Quantum and classical mechanics are two conceptually and mathematically different theories of physics, and yet they do use the same concept of classical mass that was originally introduced by Newton in his formulation of the laws of dynamics. In this paper, physical consequences of using the classical mass by both theories are explored, and a novel approach that allows formulating fundamental (Galilean invariant) theories of waves and particles without formally introducing the classical mass is presented. In this new formulation, the theories depend only on one common parameter called 'wave mass', which is deduced from experiments for selected elementary particles and for the classical mass of one kilogram. It is shown that quantum theory with the wave mass is independent of the Planck constant and that higher accuracy of performing calculations can be attained by such theory. Natural units in connection with the presented approach are also discussed and justification beyond dimensional analysis is given for the particular choice of such units.

The contrasting roles of Planck's constant in classical and quantum theories

NASA Astrophysics Data System (ADS)

Boyer, Timothy H.

2018-04-01

We trace the historical appearance of Planck's constant in physics, and we note that initially the constant did not appear in connection with quanta. Furthermore, we emphasize that Planck's constant can appear in both classical and quantum theories. In both theories, Planck's constant sets the scale of atomic phenomena. However, the roles played in the foundations of the theories are sharply different. In quantum theory, Planck's constant is crucial to the structure of the theory. On the other hand, in classical electrodynamics, Planck's constant is optional, since it appears only as the scale factor for the (homogeneous) source-free contribution to the general solution of Maxwell's equations. Since classical electrodynamics can be solved while taking the homogenous source-free contribution in the solution as zero or non-zero, there are naturally two different theories of classical electrodynamics, one in which Planck's constant is taken as zero and one where it is taken as non-zero. The textbooks of classical electromagnetism present only the version in which Planck's constant is taken to vanish.

Experimental Evidence for Quantum Tunneling Time.

PubMed

Camus, Nicolas; Yakaboylu, Enderalp; Fechner, Lutz; Klaiber, Michael; Laux, Martin; Mi, Yonghao; Hatsagortsyan, Karen Z; Pfeifer, Thomas; Keitel, Christoph H; Moshammer, Robert

2017-07-14

The first hundred attoseconds of the electron dynamics during strong field tunneling ionization are investigated. We quantify theoretically how the electron's classical trajectories in the continuum emerge from the tunneling process and test the results with those achieved in parallel from attoclock measurements. An especially high sensitivity on the tunneling barrier is accomplished here by comparing the momentum distributions of two atomic species of slightly deviating atomic potentials (argon and krypton) being ionized under absolutely identical conditions with near-infrared laser pulses (1300 nm). The agreement between experiment and theory provides clear evidence for a nonzero tunneling time delay and a nonvanishing longitudinal momentum of the electron at the "tunnel exit."

Experimental Evidence for Quantum Tunneling Time

NASA Astrophysics Data System (ADS)

Camus, Nicolas; Yakaboylu, Enderalp; Fechner, Lutz; Klaiber, Michael; Laux, Martin; Mi, Yonghao; Hatsagortsyan, Karen Z.; Pfeifer, Thomas; Keitel, Christoph H.; Moshammer, Robert

2017-07-01

The first hundred attoseconds of the electron dynamics during strong field tunneling ionization are investigated. We quantify theoretically how the electron's classical trajectories in the continuum emerge from the tunneling process and test the results with those achieved in parallel from attoclock measurements. An especially high sensitivity on the tunneling barrier is accomplished here by comparing the momentum distributions of two atomic species of slightly deviating atomic potentials (argon and krypton) being ionized under absolutely identical conditions with near-infrared laser pulses (1300 nm). The agreement between experiment and theory provides clear evidence for a nonzero tunneling time delay and a nonvanishing longitudinal momentum of the electron at the "tunnel exit."

Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gamble, John King; Nielsen, Erik; Baczewski, Andrew David

This paper describes our work over the past few years to use tools from quantum chemistry to describe electronic structure of nanoelectronic devices. These devices, dubbed "artificial atoms", comprise a few electrons, con ned by semiconductor heterostructures, impurities, and patterned electrodes, and are of intense interest due to potential applications in quantum information processing, quantum sensing, and extreme-scale classical logic. We detail two approaches we have employed: nite-element and Gaussian basis sets, exploring the interesting complications that arise when techniques that were intended to apply to atomic systems are instead used for artificial, solid-state devices.

Axial p-n-junctions in nanowires.

PubMed

Fernandes, C; Shik, A; Byrne, K; Lynall, D; Blumin, M; Saveliev, I; Ruda, H E

2015-02-27

The charge distribution and potential profile of p-n-junctions in thin semiconductor nanowires (NWs) were analyzed. The characteristics of screening in one-dimensional systems result in a specific profile with large electric field at the boundary between the n- and p- regions, and long tails with a logarithmic drop in the potential and charge density. As a result of these tails, the junction properties depend sensitively on the geometry of external contacts and its capacity has an anomalously large value and frequency dispersion. In the presence of an external voltage, electrons and holes in the NWs can not be described by constant quasi-Fermi levels, due to small values of the average electric field, mobility, and lifetime of carriers. Thus, instead of the classical Sah-Noice-Shockley theory, the junction current-voltage characteristic was described by an alternative theory suitable for fast generation-recombination and slow diffusion-drift processes. For the non-uniform electric field in the junction, this theory predicts the forward branch of the characteristic to have a non-ideality factor η several times larger than the values 1 < η < 2 from classical theory. Such values of η have been experimentally observed by a number of researchers, as well as in the present work.

Taking-On: A Grounded Theory of Addressing Barriers in Task Completion

ERIC Educational Resources Information Center

Austinson, Julie Ann

2011-01-01

This study of taking-on was conducted using classical grounded theory methodology (Glaser, 1978, 1992, 1998, 2001, 2005; Glaser & Strauss, 1967). Classical grounded theory is inductive, empirical, and naturalistic; it does not utilize manipulation or constrained time frames. Classical grounded theory is a systemic research method used to generate…

Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

DOE PAGES

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping; ...

2018-02-05

In this paper, we provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a 'dislon'. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron–dislocation and phonon–dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories aremore » derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron–phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation's long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials' functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.« less

Theory of electron–phonon–dislon interacting system—toward a quantized theory of dislocations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Mingda; Tsurimaki, Yoichiro; Meng, Qingping

In this paper, we provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of a quantized dislocation, namely a 'dislon'. In contrast to previous work on dislons which focused on exotic phenomenology, here we focus on their theoretical structure and computational power. We first provide a pedagogical introduction that explains the necessity and benefits of taking the dislon approach and why the dislon Hamiltonian takes its current form. Then, we study the electron–dislocation and phonon–dislocation scattering problems using the dislon formalism. Both the effective electron and phonon theories aremore » derived, from which the role of dislocations on electronic and phononic transport properties is computed. Compared with traditional dislocation scattering studies, which are intrinsically single-particle, low-order perturbation and classical quenched defect in nature, the dislon theory not only allows easy incorporation of quantum many-body effects such as electron correlation, electron–phonon interaction, and higher-order scattering events, but also allows proper consideration of the dislocation's long-range strain field and dynamic aspects on equal footing for arbitrary types of straight-line dislocations. This means that instead of developing individual models for specific dislocation scattering problems, the dislon theory allows for the calculation of electronic structure and electrical transport, thermal transport, optical and superconducting properties, etc, under one unified theory. Furthermore, the dislon theory has another advantage over empirical models in that it requires no fitting parameters. The dislon theory could serve as a major computational tool to understand the role of dislocations on multiple materials' functional properties at an unprecedented level of clarity, and may have wide applications in dislocated energy materials.« less

Dielectric properties of grain-grainboundary binary system

NASA Astrophysics Data System (ADS)

Cheng, Peng-Fei; Li, Sheng-Tao; Wang, Hui

2014-09-01

Dielectric properties of grain-grainboundary binary system are analyzed theoretically and compared with unary system and classical Maxwell-Wagner (MW) polarization in binary system. It is found that MW polarization appears at higher frequency compared with intrinsic polarization for grain-grainboundary binary system, which is abnormal compared with classical dielectric theory. This dielectric anomaly is premised on the existence of electronic relaxation at grainboundary. The origin of giant dielectric constant of CaCu3Ti4O12 (CCTO) ceramics is also investigated on the basis of the theoretical results. It is proposed that low frequency relaxation originates from electronic relaxation of oxygen vacancy at depletion layer, while high frequency relaxation comes from MW polarization. The results of this paper offer a quantitative identification of MW polarization from intrinsic polarization at grainboundary and a judgment of the mechanism and location of a certain polarization in grain-grainboundary binary system.

On the classic and modern theories of matching.

PubMed

McDowell, J J

2005-07-01

Classic matching theory, which is based on Herrnstein's (1961) original matching equation and includes the well-known quantitative law of effect, is almost certainly false. The theory is logically inconsistent with known experimental findings, and experiments have shown that its central constant-k assumption is not tenable. Modern matching theory, which is based on the power function version of the original matching equation, remains tenable, although it has not been discussed or studied extensively. The modern theory is logically consistent with known experimental findings, it predicts the fact and details of the violation of the classic theory's constant-k assumption, and it accurately describes at least some data that are inconsistent with the classic theory.

Prolegomena to the field

NASA Astrophysics Data System (ADS)

Chen, Su Shing; Caulfield, H. John

1994-03-01

Adaptive Computing, vs. Classical Computing, is emerging to be a field which is the culmination during the last 40 and more years of various scientific and technological areas, including cybernetics, neural networks, pattern recognition networks, learning machines, selfreproducing automata, genetic algorithms, fuzzy logics, probabilistic logics, chaos, electronics, optics, and quantum devices. This volume of "Critical Reviews on Adaptive Computing: Mathematics, Electronics, and Optics" is intended as a synergistic approach to this emerging field. There are many researchers in these areas working on important results. However, we have not seen a general effort to summarize and synthesize these results in theory as well as implementation. In order to reach a higher level of synergism, we propose Adaptive Computing as the field which comprises of the above mentioned computational paradigms and various realizations. The field should include both the Theory (or Mathematics) and the Implementation. Our emphasis is on the interplay of Theory and Implementation. The interplay, an adaptive process itself, of Theory and Implementation is the only "holistic" way to advance our understanding and realization of brain-like computation. We feel that a theory without implementation has the tendency to become unrealistic and "out-of-touch" with reality, while an implementation without theory runs the risk to be superficial and obsolete.

Classical Field Theory and the Stress-Energy Tensor

NASA Astrophysics Data System (ADS)

Swanson, Mark S.

2015-09-01

This book is a concise introduction to the key concepts of classical field theory for beginning graduate students and advanced undergraduate students who wish to study the unifying structures and physical insights provided by classical field theory without dealing with the additional complication of quantization. In that regard, there are many important aspects of field theory that can be understood without quantizing the fields. These include the action formulation, Galilean and relativistic invariance, traveling and standing waves, spin angular momentum, gauge invariance, subsidiary conditions, fluctuations, spinor and vector fields, conservation laws and symmetries, and the Higgs mechanism, all of which are often treated briefly in a course on quantum field theory. The variational form of classical mechanics and continuum field theory are both developed in the time-honored graduate level text by Goldstein et al (2001). An introduction to classical field theory from a somewhat different perspective is available in Soper (2008). Basic classical field theory is often treated in books on quantum field theory. Two excellent texts where this is done are Greiner and Reinhardt (1996) and Peskin and Schroeder (1995). Green's function techniques are presented in Arfken et al (2013).

Generalized Lenard-Balescu calculations of electron-ion temperature relaxation in beryllium plasma.

PubMed

Fu, Zhen-Guo; Wang, Zhigang; Li, Da-Fang; Kang, Wei; Zhang, Ping

2015-09-01

The problem of electron-ion temperature relaxation in beryllium plasma at various densities (0.185-18.5g/cm^{3}) and temperatures [(1.0-8)×10^{3} eV] is investigated by using the generalized Lenard-Balescu theory. We consider the correlation effects between electrons and ions via classical and quantum static local field corrections. The numerical results show that the electron-ion pair distribution function at the origin approaches the maximum when the electron-electron coupling parameter equals unity. The classical result of the Coulomb logarithm is in agreement with the quantum result in both the weak (Γ_{ee}<10^{-2}) and strong (Γ_{ee}>1) electron-electron coupling ranges, whereas it deviates from the quantum result at intermediate values of the coupling parameter (10^{-2}<Γ_{ee}<1). We find that with increasing density of Be, the Coulomb logarithm will decrease and the corresponding relaxation rate ν_{ie} will increase. In addition, a simple fitting law ν_{ie}/ν_{ie}^{(0)}=a(ρ_{Be}/ρ_{0})^{b} is determined, where ν_{ie}^{(0)} is the relaxation rate corresponding to the normal metal density of Be and ρ_{0}, a, and b are the fitting parameters related to the temperature and the degree of ionization 〈Z〉 of the system. Our results are expected to be useful for future inertial confinement fusion experiments involving Be plasma.

Unified field theory from the classical wave equation: Preliminary application to atomic and nuclear structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Múnera, Héctor A., E-mail: hmunera@hotmail.com; Retired professor, Department of Physics, Universidad Nacional de Colombia, Bogotá, Colombia, South America

2016-07-07

It is postulated that there exists a fundamental energy-like fluid, which occupies the flat three-dimensional Euclidean space that contains our universe, and obeys the two basic laws of classical physics: conservation of linear momentum, and conservation of total energy; the fluid is described by the classical wave equation (CWE), which was Schrödinger’s first candidate to develop his quantum theory. Novel solutions for the CWE discovered twenty years ago are nonharmonic, inherently quantized, and universal in the sense of scale invariance, thus leading to quantization at all scales of the universe, from galactic clusters to the sub-quark world, and yielding amore » unified Lorentz-invariant quantum theory ab initio. Quingal solutions are isomorphic under both neo-Galilean and Lorentz transformations, and exhibit nother remarkable property: intrinsic unstability for large values of ℓ (a quantum number), thus limiting the size of each system at a given scale. Unstability and scale-invariance together lead to nested structures observed in our solar system; unstability may explain the small number of rows in the chemical periodic table, and nuclear unstability of nuclides beyond lead and bismuth. Quingal functions lend mathematical basis for Boscovich’s unified force (which is compatible with many pieces of evidence collected over the past century), and also yield a simple geometrical solution for the classical three-body problem, which is a useful model for electronic orbits in simple diatomic molecules. A testable prediction for the helicoidal-type force is suggested.« less

A quantum-classical theory with nonlinear and stochastic dynamics

NASA Astrophysics Data System (ADS)

Burić, N.; Popović, D. B.; Radonjić, M.; Prvanović, S.

2014-12-01

The method of constrained dynamical systems on the quantum-classical phase space is utilized to develop a theory of quantum-classical hybrid systems. Effects of the classical degrees of freedom on the quantum part are modeled using an appropriate constraint, and the interaction also 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.

Calculations of the surface tensions of liquid metals

NASA Technical Reports Server (NTRS)

Stroud, D. G.

1981-01-01

The understanding of the surface tension of liquid metals and alloys from as close to first principles as possible is discussed. The two ingredients which are combined in these calculations are: the electron theory of metals, and the classical theory of liquids, as worked out within the framework of statistical mechanics. The results are a new theory of surface tensions and surface density profiles from knowledge purely of the bulk properties of the coexisting liquid and vapor phases. It is found that the method works well for the pure liquid metals on which it was tested; work is extended to mixtures of liquid metals, interfaces between immiscible liquid metals, and to the temperature derivative of the surface tension.

Classical electromagnetic radiation of the Dirac electron

NASA Technical Reports Server (NTRS)

Lanyi, G.

1973-01-01

A wave-function-dependent four-vector potential is added to the Dirac equation in order to achieve conservation of energy and momentum for a Dirac electron and its emitted electromagnetic field. The resultant equation contains solutions which describe transitions between different energy states of the electron. As a consequence it is possible to follow the space-time evolution of such a process. This evolution is shown in the case of the spontaneous emission of an electromagnetic field by an electron bound in a hydrogen-like atom. The intensity of the radiation and the spectral distribution are calculated for transitions between two eigenstates. The theory gives a self-consistent deterministic description of some simple radiation processes without using quantum electrodynamics or the correspondence principle.

Electronic Properties of High-Tc Superconductors. The Normal and the Superconducting State of High-Tc Materials. Proceedings of the International Winter School held in Kirchberg, Tyrol on March 7 - 14, 1992

DTIC Science & Technology

1992-03-14

overdoped Lal. 66 Sr0 34 CuO4 . 1. Introduction Understanding the normal state charge and spin dynamics of cuprates is closely tied to an explanation of high...frequency of the tank circuit of 160 MHz. As predicted by theory [191, the SQUID noise is reduced significantly when using the higher frequency. This...emphasized that the spin excitation gap is not decreasing with temperature as expected in the classical BCS theory . An other astonishing result is

Electronic excitation and quenching of atoms at insulator surfaces

NASA Technical Reports Server (NTRS)

Swaminathan, P. K.; Garrett, Bruce C.; Murthy, C. S.

1988-01-01

A trajectory-based semiclassical method is used to study electronically inelastic collisions of gas atoms with insulator surfaces. The method provides for quantum-mechanical treatment of the internal electronic dynamics of a localized region involving the gas/surface collision, and a classical treatment of all the nuclear degrees of freedom (self-consistently and in terms of stochastic trajectories), and includes accurate simulation of the bath-temperature effects. The method is easy to implement and has a generality that holds promise for many practical applications. The problem of electronically inelastic dynamics is solved by computing a set of stochastic trajectories that on thermal averaging directly provide electronic transition probabilities at a given temperature. The theory is illustrated by a simple model of a two-state gas/surface interaction.

Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter

NASA Astrophysics Data System (ADS)

Pribram-Jones, Aurora

Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the potential to transform the simulation of warm dense matter. As a semiclassical method, it connects the normally disparate regimes of cold condensed matter physics and hot plasma physics. This orbital-free approach captures the smooth classical density envelope and quantum density oscillations that are both crucial to accurate modeling of materials where temperature and pressure effects are influential.

Embolism Formation during Freezing in the Wood of Picea abies1

PubMed Central

Mayr, Stefan; Cochard, Hervé; Améglio, Thierry; Kikuta, Silvia B.

2007-01-01

Freeze-thaw events can cause embolism in plant xylem. According to classical theory, gas bubbles are formed during freezing and expand during thawing. Conifers have proved to be very resistant to freeze-thaw induced embolism, because bubbles in tracheids are small and redissolve during thawing. In contrast, increasing embolism rates upon consecutive freeze-thaw events were observed that cannot be explained by the classical mechanism. In this study, embolism formation during freeze-thaw events was analyzed via ultrasonic and Cryo-scanning electron microscope techniques. Twigs of Picea abies L. Karst. were subjected to up to 120 freeze-thaw cycles during which ultrasonic acoustic emissions, xylem temperature, and diameter variations were registered. In addition, the extent and cross-sectional pattern of embolism were analyzed with staining experiments and Cryo-scanning electron microscope observations. Embolism increased with the number of freeze-thaw events in twigs previously dehydrated to a water potential of −2.8 MPa. In these twigs, acoustic emissions were registered, while saturated twigs showed low, and totally dehydrated twigs showed no, acoustic activity. Acoustic emissions were detected only during the freezing process. This means that embolism was formed during freezing, which is in contradiction to the classical theory of freeze-thaw induced embolism. The clustered pattern of embolized tracheids in cross sections indicates that air spread from a dysfunctional tracheid to adjacent functional ones. We hypothesize that the low water potential of the growing ice front led to a decrease of the potential in nearby tracheids. This may result in freezing-induced air seeding. PMID:17041033

Generalized classical and quantum signal theories

NASA Astrophysics Data System (ADS)

Rundblad, E.; Labunets, V.; Novak, P.

2005-05-01

In this paper we develop two topics and show their inter- and cross-relation. The first centers on general notions of the generalized classical signal theory on finite Abelian hypergroups. The second concerns the generalized quantum hyperharmonic analysis of quantum signals (Hermitean operators associated with classical signals). We study classical and quantum generalized convolution hypergroup algebras of classical and quantum signals.

Brownian motion of electrons in time-dependent magnetic fields.

NASA Technical Reports Server (NTRS)

Iverson, G. J.; Williams, R. M.

1973-01-01

The behavior of a weakly ionized plasma in slowly varying time-dependent magnetic fields is studied through an extension of Williamson's stochastic theory. In particular, attention is focused on the properties of electron diffusion in the plane perpendicular to the direction of the magnetic field, when the field strength is large. It is shown that, in the strong field limit, the classical 1/B-squared dependence of the perpendicular diffusion coefficient is obtained for two models in which the field B(t) is monotonic in t and for two models in which B(t) possesses at least one turning point.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zohar, S.; Sterbinsky, G. E.

Here, we propose an experimental technique for extending feedback compensation of dissipative radiation used in nuclear magnetic resonance (NMR) to encompass ferromagnetic resonance (FMR). This method uses a balanced microwave power detector whose output is phase shifted π/2, amplified, and fed back to drive precession. Using classical control theory, we predict an electronically controllable narrowing of field swept FMR line-widths. This technique is predicted to compensate other sources of spin dissipation in addition to radiative loss.

Density-Gradient Theory: A Macroscopic Approach to Quantum Confinement and Tunneling in Semiconductor Devices

DTIC Science & Technology

2011-01-01

that are attractive as luminescent biolabels, and possibly also for optoelectronic devices and solar cells . The equilibrium nature of such situations...The boundary layers as- sociated with the diffusion and Debye lengths are familiar, while that of LQ defines the layer in which the quantum in...circuits, transmission lines Diffusion -drift, density-gradient Semi-classical electron dynamics, Boltzmann transport Schrödinger, density- matrix, Wigner

Relativistic theory of radiofrequency current drive

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balescu, R.; Metens, T.

1991-05-01

A fully relativistic kinetic theory of rf current drive in a tokamak is developed for both the lower hybrid and the electron cyclotron mechanisms. The problem is treated as a generalization of the classical transport equations, in which the thermodynamic forces are modified by the addition of a rf-source term. In the limit of weak rf amplitude and neglecting toroidal effects (such as particle trapping), explicit analytical expressions are obtained for the rf-generated current, the dissipated power, and the current drive efficiency. These expressions are fully relativistic and are valid over the whole admissible range of frequencies and for allmore » electron temperatures. The relation between efficiency and parallel relativistic transport coefficients is exhibited. The most important relativistic effect is a dramatic broadening of the frequency range over which the rf-generated current is significantly different from zero.« less

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turi, László, E-mail: turi@chem.elte.hu

2016-04-21

We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions withmore » n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.« less

On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

NASA Astrophysics Data System (ADS)

Turi, László

2016-04-01

We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

Role of Electronic Structure In Ion Band State Theory of Low Energy Nuclear Reactions

NASA Astrophysics Data System (ADS)

Chubb, Scott

2004-03-01

The Nuts and Bolts of our Ion Band State (IBS) theory of low energy nuclear reactions (LENR's) in palladium-deuteride (PdD) and palladium-hydride (PdH) are the electrons that hold together or tear apart the bonds (or lack of bonds) between deuterons (d's) or protons (p's) and the host material. In PdDx and PdH_x, this bonding is strongly correlated with loading: in ambient loading conditions (x< 0. 6), the bonding in hibits IBS occupation. As x arrow 1, slight increases and decreases in loading can lead to vibrations (which have conventionally been thought to occur from phonons) that can induce potential losses or increases of p/d. Naive assumptions about phonons fail to include these losses and increases. These effects can occur because neither H or D has core electrons and because in either PdD or PdH, the electrons near the Fermi Energy have negligible overlap with the nucleus of either D or H. I use these ideas to develop a formal justification, based on a generalization of conventional band theory (Scott Chubb, "Semi-Classical Conduction of Charged and Neutral Particles in Finite Lattices," 2004 March Meeting."), for the idea that occupation of IBS's can occur and that this can lead to nuclear reactions.

Theoretical determination of hydrodynamic window in monolayer and bilayer graphene from scattering rates

NASA Astrophysics Data System (ADS)

Ho, Derek Y. H.; Yudhistira, Indra; Chakraborty, Nilotpal; Adam, Shaffique

2018-03-01

Electrons behave like a classical fluid with a momentum distribution function that varies slowly in space and time when the quantum-mechanical carrier-carrier scattering dominates over all other scattering processes. Recent experiments in monolayer and bilayer graphene have reported signatures of such hydrodynamic electron behavior in ultraclean devices. In this theoretical work, starting from a microscopic treatment of electron-electron, electron-phonon, and electron-impurity interactions within the random phase approximation, we demonstrate that monolayer and bilayer graphene both host two different hydrodynamic regimes. We predict that the hydrodynamic window in bilayer graphene is stronger than in monolayer graphene, and has a characteristic "v shape" as opposed to a "lung shape." Finally, we collapse experimental data onto a universal disorder-limited theory, demonstrating that the observed violation of the Wiedemann-Franz law in monolayers occurs in a regime dominated by impurity-induced electron-hole puddles.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, William H.; Cotton, Stephen J.

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory - e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer valuesmore » of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states - and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.« less

Ionospheric very low frequency transmitter

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuo, Spencer P.

2015-02-15

The theme of this paper is to establish a reliable ionospheric very low frequency (VLF) transmitter, which is also broad band. Two approaches are studied that generate VLF waves in the ionosphere. The first, classic approach employs a ground-based HF heater to directly modulate the high latitude ionospheric, or auroral electrojet. In the classic approach, the intensity-modulated HF heater induces an alternating current in the electrojet, which serves as a virtual antenna to transmit VLF waves. The spatial and temporal variations of the electrojet impact the reliability of the classic approach. The second, beat-wave approach also employs a ground-based HFmore » heater; however, in this approach, the heater operates in a continuous wave mode at two HF frequencies separated by the desired VLF frequency. Theories for both approaches are formulated, calculations performed with numerical model simulations, and the calculations are compared to experimental results. Theory for the classic approach shows that an HF heater wave, intensity-modulated at VLF, modulates the electron temperature dependent electrical conductivity of the ionospheric electrojet, which, in turn, induces an ac electrojet current. Thus, the electrojet becomes a virtual VLF antenna. The numerical results show that the radiation intensity of the modulated electrojet decreases with an increase in VLF radiation frequency. Theory for the beat wave approach shows that the VLF radiation intensity depends upon the HF heater intensity rather than the electrojet strength, and yet this approach can also modulate the electrojet when present. HF heater experiments were conducted for both the intensity modulated and beat wave approaches. VLF radiations were generated and the experimental results confirm the numerical simulations. Theory and experimental results both show that in the absence of the electrojet, VLF radiation from the F-region is generated via the beat wave approach. Additionally, the beat wave approach generates VLF radiations over a larger frequency band than by the modulated electrojet.« less

Understanding photoluminescence of metal nanostructures based on an oscillator model.

PubMed

Cheng, Yuqing; Zhang, Weidong; Zhao, Jingyi; Wen, Te; Hu, Aiqin; Gong, Qihuang; Lu, Guowei

2018-08-03

Scattering and absorption properties of metal nanostructures have been well understood based on the classic oscillator theory. Here, we demonstrate that photoluminescence of metal nanostructures can also be explained based on a classic model. The model shows that inelastic radiation of an oscillator resembles its resonance band after external excitation, and is related to the photoluminescence from metallic nanostructures. The understanding based on the classic oscillator model is in agreement with that predicted by a quantum electromagnetic cavity model. Moreover, by correlating a two-temperature model and the electron distributions, we demonstrate that both one-photon and two-photon luminescence of the metal nanostructures undergo the same mechanism. Furthermore, the model explains most of the emission characteristics of the metallic nanostructures, such as quantum yield, spectral shape, excitation polarization and power dependence. The model based on an oscillator provides an intuitive description of the photoluminescence process and may enable rapid optimization and exploration of the plasmonic properties.

Revisiting Wiedemann-Franz law through Boltzmann transport equations and ab-initio density functional theory

NASA Astrophysics Data System (ADS)

Nag, Abhinav; Kumari, Anuja; Kumar, Jagdish

2018-05-01

We have investigated structural, electronic and transport properties of the alkali metals using ab-initio density functional theory. The electron energy dispersions are found parabolic free electron like which is expected for alkali metals. The lattice constants for all the studied metals are also in good agreement within 98% with experiments. We have further computed their transport properties using semi-classical Boltzmann transport equations with special focus on electrical and thermal conductivity. Our objective was to obtain Wiedemann-Franz law and hence Lorenz number. The motivation to do these calculations is to see that how the incorporation of different interactions such as electron-lattice, electron-electron interaction affect the Wiedeman-Franz law. By solving Boltzmann transport equations, we have obtained electrical conductivity (σ/τ) and thermal conductivity (κ0 /τ) at different temperatures and then calculated Lorenz number using L = κ0 /(σT). The obtained value of Lorenz number has been found to match with value derived for free electron Fermi gas 2.44× 10-8 WΩK-2. Our results prove that the Wiedemann-Franz law as derived for free electron gas does not change much for alkali metals, even when one incorporates interaction of electrons with atomic nuclei and other electrons. However, at lower temperatures, the Lorenz number, was found to be deviating from its theoretical value.

There are no particles, there are only fields

NASA Astrophysics Data System (ADS)

Hobson, Art

2013-03-01

Quantum foundations are still unsettled, with mixed effects on science and society. By now it should be possible to obtain consensus on at least one issue: Are the fundamental constituents fields or particles? As this paper shows, experiment and theory imply that unbounded fields, not bounded particles, are fundamental. This is especially clear for relativistic systems, implying that it's also true of nonrelativistic systems. Particles are epiphenomena arising from fields. Thus, the Schrödinger field is a space-filling physical field whose value at any spatial point is the probability amplitude for an interaction to occur at that point. The field for an electron is the electron; each electron extends over both slits in the two-slit experiment and spreads over the entire pattern; and quantum physics is about interactions of microscopic systems with the macroscopic world rather than just about measurements. It's important to clarify this issue because textbooks still teach a particles- and measurement-oriented interpretation that contributes to bewilderment among students and pseudoscience among the public. This article reviews classical and quantum fields, the two-slit experiment, rigorous theorems showing particles are inconsistent with relativistic quantum theory, and several phenomena showing particles are incompatible with quantum field theories.

Fully differential cross sections for the single ionization of helium by fast ions: Classical model calculations

NASA Astrophysics Data System (ADS)

Sarkadi, L.

2018-04-01

Fully differential cross sections (FDCSs) have been calculated for the single ionization of helium by 1- and 3-MeV proton and 100-MeV/u C6 + ion impact using the classical trajectory Monte Carlo (CTMC) method in the nonrelativistic, three-body approximation. The calculations were made employing a Wigner-type model in which the quantum-mechanical position distribution of the electron is approximated by a weighted integral of the microcanonical distribution over a range of the binding energy of the electron. In the scattering plane, the model satisfactorily reproduces the observed shape of the binary peak. In the region of the peak the calculated FDCSs agree well with the results of continuum-distorted-wave calculations for all the investigated collisions. For 1-MeV proton impact the experimentally observed shift of the binary peak with respect to the first Born approximation is compared with the shifts obtained by different higher-order quantum-mechanical theories and the present CTMC method. The best result was achieved by CTMC, but still a large part of the shift remained unexplained. Furthermore, it was found that the classical theory failed to reproduce the shape of the recoil peak observed in the experiments, it predicts a much narrower peak. This indicates that the formation of the recoil peak is dominated by quantum-mechanical effects. For 100-MeV/u C6 + ion impact the present CTMC calculations confirmed the existence of the "double-peak" structure of the angular distribution of the electron in the plane perpendicular to the momentum transfer, in accordance with the observation, the prediction of an incoherent semiclassical model, and previous CTMC results. This finding together with wave-packet calculations suggests that the "C6 + puzzle" may be solved by considering the loss of the projectile coherence. Experiments to be conducted using ion beams of anisotropic coherence are proposed for a more differential investigation of the ionization dynamics.

Introduction to Classical Density Functional Theory by a Computational Experiment

ERIC Educational Resources Information Center

Jeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel

2014-01-01

We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in…

Design Equations and Criteria of Orthotropic Composite Panels

DTIC Science & Technology

2013-05-01

33  Appendix A Classical Laminate Theory ( CLT ): ....................................................................... A–1  Appendix...Science London , 1990. NSWCCD-65-TR–2004/16A A–1 Appendix A Classical Laminate Theory ( CLT ): In Section 6 of this report, preliminary design...determined using:  Classical Laminate Theory, CLT , to Predict Equivalent Stiffness Characteristics, First- Ply Strength Note: CLT is valid for

Nonlocal electron energy transport and flux inhibition in laser produced plasmas in one and two dimensions

NASA Astrophysics Data System (ADS)

Manheimer, Wallace

2011-10-01

As the mean free path of the heat conducting electrons in laser produced plasmas can, at certain points, be greater than the temperature gradient scale length, the classical, local model can be invalid. More energetic electrons can advance ahead of the main heat front and preheat the fusion target. Also, experiments show that the main heat front does not propagate as rapidly as classical theory would predict, so there is heat flux inhibition. This latter effect is usually treated by limiting the flux to some arbitrary fraction f of the free streaming flux; f's have ranged from 0.03 to 0.3. However the choice of flux limit is arbitrary and the choice affects plasma temperature, which in turn affects thresholds for laser plasma instabilities; too low a limit has given too high a temperature and false optimism regarding instability threshold. We have developed a velocity dependent Krook model for nonlocal electron energy transport. It shows preheat and flux limitation are not separate effects, but are two sides of the same coin. The model gives an analytic solution for the nonlocal electron energy flux, and it is relatively simple and inexpensive to incorporate in a fluid simulation run at the ion time scale. It shows that in some sense, preheat is subtracted from the main electron energy flux, thereby giving rise to flux limitation. We have developed the theory and compared it with Fokker Planck simulations of simple configurations. We have incorporated the model into our code FAST2D and used it to model foil acceleration and evaluate and compare a number of competing physical effects in one and two dimensions, and compared with experiments. We have investigated the effect on spherical implosions, especially the effect on corona temperature, pressure, fuel adiabat and preheat, and ultimately gain. Supported by ONR and NNSA/DoE.

Hydrodynamics of electrons in graphene.

PubMed

Lucas, Andrew; Fong, Kin Chung

2018-02-07

Generic interacting many-body quantum systems are believed to behave as classical fluids on long time and length scales. Due to rapid progress in growing exceptionally pure crystals, we are now able to experimentally observe this collective motion of electrons in solid-state systems, including graphene. We present a review of recent progress in understanding the hydrodynamic limit of electronic motion in graphene, written for physicists from diverse communities. We begin by discussing the 'phase diagram' of graphene, and the inevitable presence of impurities and phonons in experimental systems. We derive hydrodynamics, both from a phenomenological perspective and using kinetic theory. We then describe how hydrodynamic electron flow is visible in electronic transport measurements. Although we focus on graphene in this review, the broader framework naturally generalizes to other materials. We assume only basic knowledge of condensed matter physics, and no prior knowledge of hydrodynamics.

Hydrodynamics of electrons in graphene

NASA Astrophysics Data System (ADS)

Lucas, Andrew; Chung Fong, Kin

2018-02-01

Generic interacting many-body quantum systems are believed to behave as classical fluids on long time and length scales. Due to rapid progress in growing exceptionally pure crystals, we are now able to experimentally observe this collective motion of electrons in solid-state systems, including graphene. We present a review of recent progress in understanding the hydrodynamic limit of electronic motion in graphene, written for physicists from diverse communities. We begin by discussing the ‘phase diagram’ of graphene, and the inevitable presence of impurities and phonons in experimental systems. We derive hydrodynamics, both from a phenomenological perspective and using kinetic theory. We then describe how hydrodynamic electron flow is visible in electronic transport measurements. Although we focus on graphene in this review, the broader framework naturally generalizes to other materials. We assume only basic knowledge of condensed matter physics, and no prior knowledge of hydrodynamics.

Plasmons and Polaritons in Low Dimensional Systems

NASA Astrophysics Data System (ADS)

Sun, Zhiyuan

Nearly everything relies on the electromagnetic (EM) force to be in its current form. Therefore, light-matter interaction is both a fundamental and a practical subject in physics. Focusing on the electromagnetic field, the matter degrees of freedom can be encoded into its response to the EM field in the form of charge density and urrent. Reshaped by the EM response, the photons in condensed matter systems appear as various collective modes. In this doctoral dissertation, I present our investigation of the linear and nonlinear EM response theory especially in the hydrodynamic regime of electron systems. Electrons in pristine solids behave as a hydrodynamic fluid in a certain range of temperatures and frequencies. We show that the response of such a fluid to electromagnetic field is different from what is predicted by the usual kinetic theory. Certain aspects of this response are universal, for example, a direct relation between the linear and second-order nonlinear optical conductivities. Discovery of this relation enriches our understanding of the light-matter interaction in diverse electron systems and new materials such as graphene. Subsequently, I study the properties of the charged collective modes, the plasmons and demons in 2D Dirac fluids, e.g., the electron-hole system in graphene. Under non-equilibrium situation, the amplitudes of these collective modes could possibly grow due to an effect of adiabatic amplification. I also present our study of the hyperbolic polaritons, the EM modes in hyperbolic materials. When confined in cavities, they develop isolated eigen modes which could be efficiently predicted by applying semi-classical quantization rules to fictitious particles. We demonstrate this Hamiltonian Optics analytically for cavities of spheroidal shapes, and predict novel geometric patterns of the electric field distribution due to classical periodic orbits.

k-Cosymplectic Classical Field Theories: Tulczyjew and Skinner-Rusk Formulations

NASA Astrophysics Data System (ADS)

Rey, Angel M.; Román-Roy, Narciso; Salgado, Modesto; Vilariño, Silvia

2012-06-01

The k-cosymplectic Lagrangian and Hamiltonian formalisms of first-order classical field theories are reviewed and completed. In particular, they are stated for singular and almost-regular systems. Subsequently, several alternative formulations for k-cosymplectic first-order field theories are developed: First, generalizing the construction of Tulczyjew for mechanics, we give a new interpretation of the classical field equations. Second, the Lagrangian and Hamiltonian formalisms are unified by giving an extension of the Skinner-Rusk formulation on classical mechanics.

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.

PubMed

Antipov, Sergey V; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2017-11-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research "Molecular Ultrafast Science and Technology," are presented: These include Bohmian dynamics description of the collision of H with H 2 , local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase.

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

PubMed Central

Antipov, Sergey V.; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2018-01-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research “Molecular Ultrafast Science and Technology,” are presented: These include Bohmian dynamics description of the collision of H with H2, local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase. PMID:29376107

A postulated mechanism that leads to materialization and dematerialization of matter and to antigravity. Technical report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bearden, T.E.

1975-10-08

This report presents a discussion of the postulated mechanism that leads to the materialization and dematerialization of matter and to antigravity. The mechanism also explains why an orbital electron does not radiate energy, in contradiction to classical electromagnetic theory. One of the paradoxes of special relativity is explained. A new model of a photon is advanced. The relativistic increase of mass with velocity is explained. (GRA)

Modeling the free energy surfaces of electron transfer in condensed phases

NASA Astrophysics Data System (ADS)

Matyushov, Dmitry V.; Voth, Gregory A.

2000-10-01

We develop a three-parameter model of electron transfer (ET) in condensed phases based on the Hamiltonian of a two-state solute linearly coupled to a harmonic, classical solvent mode with different force constants in the initial and final states (a classical limit of the quantum Kubo-Toyozawa model). The exact analytical solution for the ET free energy surfaces demonstrates the following features: (i) the range of ET reaction coordinates is limited by a one-sided fluctuation band, (ii) the ET free energies are infinite outside the band, and (iii) the free energy surfaces are parabolic close to their minima and linear far from the minima positions. The model provides an analytical framework to map physical phenomena conflicting with the Marcus-Hush two-parameter model of ET. Nonlinear solvation, ET in polarizable charge-transfer complexes, and configurational flexibility of donor-acceptor complexes are successfully mapped onto the model. The present theory leads to a significant modification of the energy gap law for ET reactions.

Modeling light-induced charge transfer dynamics across a metal-molecule-metal junction: Bridging classical electrodynamics and quantum dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Zixuan; Ratner, Mark A.; Seideman, Tamar, E-mail: t-seideman@northwestern.edu

2014-12-14

We develop a numerical approach for simulating light-induced charge transport dynamics across a metal-molecule-metal conductance junction. The finite-difference time-domain method is used to simulate the plasmonic response of the metal structures. The Huygens subgridding technique, as adapted to Lorentz media, is used to bridge the vastly disparate length scales of the plasmonic metal electrodes and the molecular system, maintaining accuracy. The charge and current densities calculated with classical electrodynamics are transformed to an electronic wavefunction, which is then propagated through the molecular linker via the Heisenberg equations of motion. We focus mainly on development of the theory and exemplify ourmore » approach by a numerical illustration of a simple system consisting of two silver cylinders bridged by a three-site molecular linker. The electronic subsystem exhibits fascinating light driven dynamics, wherein the charge density oscillates at the driving optical frequency, exhibiting also the natural system timescales, and a resonance phenomenon leads to strong conductance enhancement.« less

Generalized probability theories: what determines the structure of quantum theory?

NASA Astrophysics Data System (ADS)

Janotta, Peter; Hinrichsen, Haye

2014-08-01

The framework of generalized probabilistic theories is a powerful tool for studying the foundations of quantum physics. It provides the basis for a variety of recent findings that significantly improve our understanding of the rich physical structure of quantum theory. This review paper tries to present the framework and recent results to a broader readership in an accessible manner. To achieve this, we follow a constructive approach. Starting from a few basic physically motivated assumptions we show how a given set of observations can be manifested in an operational theory. Furthermore, we characterize consistency conditions limiting the range of possible extensions. In this framework classical and quantum theory appear as special cases, and the aim is to understand what distinguishes quantum mechanics as the fundamental theory realized in nature. It turns out that non-classical features of single systems can equivalently result from higher-dimensional classical theories that have been restricted. Entanglement and non-locality, however, are shown to be genuine non-classical features.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Horn, Paul R., E-mail: prhorn@berkeley.edu; Mao, Yuezhi; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu

In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms formore » test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.« less

Electrical and Thermal Transport in Inhomogeneous Luttinger Liquids

DOE PAGES

DeGottardi, Wade; Matveev, K. A.

2015-06-12

In this paper, we study the transport properties of long quantum wires by generalizing the Luttinger liquid approach to allow for the finite lifetime of the bosonic excitations. Our theory accounts for long-range disorder and strong electron interactions, both of which are common features of experiments with quantum wires. We obtain the electrical and thermal resistances and thermoelectric properties of such quantum wires and find a strong deviation from perfect conductance quantization. Finally, we cast our results in terms of the thermal conductivity and bulk viscosity of the electron liquid and give the temperature scale above which the transport canmore » be described by classical hydrodynamics.« less

A molecular dynamics and ab initio analysis of the electronic structure of single-walled carbon nanotubes adhered to a substrate

NASA Astrophysics Data System (ADS)

Van Der Geest, A. G.; Lu, Z.; Lusk, M. T.; Dunn, M. L.

2011-04-01

Single-wall nanotubes can adhere to planar surfaces via van der Waals forces, and this causes the tubes to deform. We use classical molecular dynamics to estimate this deformation and density functional theory to quantify its impact on electronic band structure. For (n,0) tubes, adhesion causes the maximum bandgap to rise more rapidly with diameter, but the value of the maximum is not affected. The influence of adhesion forces on bandgap was found to correlate with that associated with lateral, uniaxial compression for moderate values of adhesion energy and compressive distortion.

Rasch-family models are more valuable than score-based approaches for analysing longitudinal patient-reported outcomes with missing data.

PubMed

de Bock, Élodie; Hardouin, Jean-Benoit; Blanchin, Myriam; Le Neel, Tanguy; Kubis, Gildas; Bonnaud-Antignac, Angélique; Dantan, Étienne; Sébille, Véronique

2016-10-01

The objective was to compare classical test theory and Rasch-family models derived from item response theory for the analysis of longitudinal patient-reported outcomes data with possibly informative intermittent missing items. A simulation study was performed in order to assess and compare the performance of classical test theory and Rasch model in terms of bias, control of the type I error and power of the test of time effect. The type I error was controlled for classical test theory and Rasch model whether data were complete or some items were missing. Both methods were unbiased and displayed similar power with complete data. When items were missing, Rasch model remained unbiased and displayed higher power than classical test theory. Rasch model performed better than the classical test theory approach regarding the analysis of longitudinal patient-reported outcomes with possibly informative intermittent missing items mainly for power. This study highlights the interest of Rasch-based models in clinical research and epidemiology for the analysis of incomplete patient-reported outcomes data. © The Author(s) 2013.

Bypassing the malfunction junction in warm dense matter simulations

NASA Astrophysics Data System (ADS)

Cangi, Attila; Pribram-Jones, Aurora

2015-03-01

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature and high-density conditions. The state-of-the-art approach to model electrons and ions under those conditions is density functional theory molecular dynamics, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. In analogy to the zero-temperature theory developed previously, we derive an orbital-free free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency. A.C. has been partially supported by NSF Grant CHE-1112442. A.P.J. is supported by DOE Grant DE-FG02-97ER25308.

Theoretical investigation of the electron capture and loss processes in the collisions of He2+ + Ne.

PubMed

Hong, Xuhai; Wang, Feng; Jiao, Yalong; Su, Wenyong; Wang, Jianguo; Gou, Bingcong

2013-08-28

Based on the time-dependent density functional theory, a method is developed to study ion-atom collision dynamics, which self-consistently couples the quantum mechanical description of electron dynamics with the classical treatment of the ion motion. Employing real-time and real-space method, the coordinate space translation technique is introduced to allow one to focus on the region of target or projectile depending on the actual concerned process. The benchmark calculations are performed for the collisions of He(2+) + Ne, and the time evolution of electron density distribution is monitored, which provides interesting details of the interaction dynamics between the electrons and ion cores. The cross sections of single and many electron capture and loss have been calculated in the energy range of 1-1000 keV/amu, and the results show a good agreement with the available experiments over a wide range of impact energies.

Telling and Not-Telling: A Classic Grounded Theory of Sharing Life-Stories

ERIC Educational Resources Information Center

Powers, Trudy Lee

2013-01-01

This study of "Telling and Not-Telling" was conducted using the classic grounded theory methodology (Glaser 1978, 1992, 1998; Glaser & Strauss, 1967). This unique methodology systematically and inductively generates conceptual theories from data. The goal is to discover theory that explains, predicts, and provides practical…

Multiscale modeling and computation of optically manipulated nano devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bao, Gang, E-mail: baog@zju.edu.cn; Liu, Di, E-mail: richardl@math.msu.edu; Luo, Songting, E-mail: luos@iastate.edu

2016-07-01

We present a multiscale modeling and computational scheme for optical-mechanical responses of nanostructures. The multi-physical nature of the problem is a result of the interaction between the electromagnetic (EM) field, the molecular motion, and the electronic excitation. To balance accuracy and complexity, we adopt the semi-classical approach that the EM field is described classically by the Maxwell equations, and the charged particles follow the Schrödinger equations quantum mechanically. To overcome the numerical challenge of solving the high dimensional multi-component many-body Schrödinger equations, we further simplify the model with the Ehrenfest molecular dynamics to determine the motion of the nuclei, andmore » use the Time-Dependent Current Density Functional Theory (TD-CDFT) to calculate the excitation of the electrons. This leads to a system of coupled equations that computes the electromagnetic field, the nuclear positions, and the electronic current and charge densities simultaneously. In the regime of linear responses, the resonant frequencies initiating the out-of-equilibrium optical-mechanical responses can be formulated as an eigenvalue problem. A self-consistent multiscale method is designed to deal with the well separated space scales. The isomerization of azobenzene is presented as a numerical example.« less

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

PubMed

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

Hendrik Antoon Lorentz: his role in physics and society.

PubMed

Berends, Frits

2009-04-22

Hendrik Antoon Lorentz (1853-1928) was appointed in 1878 to a chair of theoretical physics at the University of Leiden, one of the first of such chairs in the world. A few years later Heike Kamerlingh Onnes became his experimental colleague, after vehement discussions in the faculty. Lorentz strongly supported Kamerlingh Onnes then, and proved subsequently to be an ideal colleague. With Lorentz's electron theory the classical theory of electromagnetism obtained its final form, at the time often called the Maxwell-Lorentz theory. In this theory the Zeeman effect could be explained: the first glimpse of the electron. The Nobel Prize followed in 1902. The Lorentz transformation, established in 1904, preceded the special theory of relativity. Later on, Lorentz played a much admired role in the debate on the new developments in physics, in particular as chairman of a series of Solvay conferences. Gradually his stature outside of physics grew, both nationally as chairman of the Zuiderzee committee and internationally as president of the International Commission on Intellectual Cooperation of the League of Nations. At his funeral the overwhelming tribute was the recognition of his unique greatness. Einstein said about him 'He meant more to me personally than anyone else I have met on my life's journey'.

Hendrik Antoon Lorentz: his role in physics and society

NASA Astrophysics Data System (ADS)

Berends, Frits

2009-04-01

Hendrik Antoon Lorentz (1853-1928) was appointed in 1878 to a chair of theoretical physics at the University of Leiden, one of the first of such chairs in the world. A few years later Heike Kamerlingh Onnes became his experimental colleague, after vehement discussions in the faculty. Lorentz strongly supported Kamerlingh Onnes then, and proved subsequently to be an ideal colleague. With Lorentz's electron theory the classical theory of electromagnetism obtained its final form, at the time often called the Maxwell-Lorentz theory. In this theory the Zeeman effect could be explained: the first glimpse of the electron. The Nobel Prize followed in 1902. The Lorentz transformation, established in 1904, preceded the special theory of relativity. Later on, Lorentz played a much admired role in the debate on the new developments in physics, in particular as chairman of a series of Solvay conferences. Gradually his stature outside of physics grew, both nationally as chairman of the Zuiderzee committee and internationally as president of the International Commission on Intellectual Cooperation of the League of Nations. At his funeral the overwhelming tribute was the recognition of his unique greatness. Einstein said about him 'He meant more to me personally than anyone else I have met on my life's journey'.

High temperature electronic excitation and ionization rates in gases

NASA Technical Reports Server (NTRS)

Hansen, Frederick

1991-01-01

The relaxation times for electronic excitation due to electron bombardment of atoms was found to be quite short, so that electron kinetic temperature (T sub e) and the electron excitation temperature (T asterisk) should equilibrate quickly whenever electrons are present. However, once equilibrium has been achieved, further energy to the excited electronic states and to the kinetic energy of free electrons must be fed in by collisions with heavy particles that cause vibrational and electronic state transitions. The rate coefficients for excitation of electronic states produced by heavy particle collision have not been well known. However, a relatively simple semi-classical theory has been developed here which is analytic up to the final integration over a Boltzmann distribution of collision energies; this integral can then be evaluated numerically by quadrature. Once the rate coefficients have been determined, the relaxation of electronic excitation energy can be evaluated and compared with the relaxation rates of vibrational excitation. Then the relative importance of these two factors, electronic excitation and vibrational excitation by heavy particle collision, on the transfer of energy to free electron motion, can be assessed.

Electron scattering by highly polar molecules. II - LiF

NASA Technical Reports Server (NTRS)

Vuskovic, L.; Srivastavas, S. K.; Trajmar, S.

1978-01-01

The crossed electron-beam - molecular-beam scattering technique has been used to measure relative values of differential 'elastic' scattering cross sections at electron impact energies of 5.4 and 20 eV for the angular range from 20 to 130 deg. The absolute values of these cross sections have been obtained by normalization to the classical perturbation theory of Dickinson (1977) at a scattering angle of 40 deg. These differential cross sections have then been used to calculate the integral and momentum-transfer cross sections. An energy-loss spectrum at 100 eV electron impact energy and 15 deg scattering angle has also been obtained. Two weak features at the energy losses of 6.74 and 8.82 eV appear. Their energy positions are compared with the recent calculations of Kahn et al. (1974).

Geometrical aspects in optical wave-packet dynamics.

PubMed

Onoda, Masaru; Murakami, Shuichi; Nagaosa, Naoto

2006-12-01

We construct a semiclassical theory for propagation of an optical wave packet in a nonconducting medium with a periodic structure of dielectric permittivity and magnetic permeability, i.e., a nonconducting photonic crystal. We employ a quantum-mechanical formalism in order to clarify its link to those of electronic systems. It involves the geometrical phase, i.e., Berry's phase, in a natural way, and describes an interplay between orbital motion and internal rotation. Based on the above theory, we discuss the geometrical aspects of the optical Hall effect. We also consider a reduction of the theory to a system without periodic structure and apply it to the transverse shift of an optical beam at an interface reflection or refraction. For a generic incident beam with an arbitrary polarization, an identical result for the transverse shift of each reflected or transmitted beam is given by the following different approaches: (i) analytic evaluation of wave-packet dynamics, (ii) total angular momentum (TAM) conservation for individual photons, and (iii) numerical simulation of wave-packet dynamics. It is consistent with a result by classical electrodynamics. This means that the TAM conservation for individual photons is already taken into account in wave optics, i.e., classical electrodynamics. Finally, we show an application of our theory to a two-dimensional photonic crystal, and propose an optimal design for the enhancement of the optical Hall effect in photonic crystals.

Finite-block-length analysis in classical and quantum information theory.

PubMed

Hayashi, Masahito

2017-01-01

Coding technology is used in several information processing tasks. In particular, when noise during transmission disturbs communications, coding technology is employed to protect the information. However, there are two types of coding technology: coding in classical information theory and coding in quantum information theory. Although the physical media used to transmit information ultimately obey quantum mechanics, we need to choose the type of coding depending on the kind of information device, classical or quantum, that is being used. In both branches of information theory, there are many elegant theoretical results under the ideal assumption that an infinitely large system is available. In a realistic situation, we need to account for finite size effects. The present paper reviews finite size effects in classical and quantum information theory with respect to various topics, including applied aspects.

Finite-block-length analysis in classical and quantum information theory

PubMed Central

HAYASHI, Masahito

2017-01-01

Coding technology is used in several information processing tasks. In particular, when noise during transmission disturbs communications, coding technology is employed to protect the information. However, there are two types of coding technology: coding in classical information theory and coding in quantum information theory. Although the physical media used to transmit information ultimately obey quantum mechanics, we need to choose the type of coding depending on the kind of information device, classical or quantum, that is being used. In both branches of information theory, there are many elegant theoretical results under the ideal assumption that an infinitely large system is available. In a realistic situation, we need to account for finite size effects. The present paper reviews finite size effects in classical and quantum information theory with respect to various topics, including applied aspects. PMID:28302962

Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

NASA Astrophysics Data System (ADS)

Chibani, S.; Arbouche, O.; Zemouli, M.; Amara, K.; Benallou, Y.; Azzaz, Y.; Belgoumène, B.; Bentayeb, A.; Ameri, M.

2018-01-01

The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.

Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

PubMed

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.

Koopman-von Neumann formulation of classical Yang-Mills theories: I

NASA Astrophysics Data System (ADS)

Carta, P.; Gozzi, E.; Mauro, D.

2006-03-01

In this paper we present the Koopman-von Neumann (KvN) formulation of classical non-Abelian gauge field theories. In particular we shall explore the functional (or classical path integral) counterpart of the KvN method. In the quantum path integral quantization of Yang-Mills theories concepts like gauge-fixing and Faddeev-Popov determinant appear in a quite natural way. We will prove that these same objects are needed also in this classical path integral formulation for Yang-Mills theories. We shall also explore the classical path integral counterpart of the BFV formalism and build all the associated universal and gauge charges. These last are quite different from the analog quantum ones and we shall show the relation between the two. This paper lays the foundation of this formalism which, due to the many auxiliary fields present, is rather heavy. Applications to specific topics outlined in the paper will appear in later publications.

a Classical Isodual Theory of Antimatter and its Prediction of Antigravity

NASA Astrophysics Data System (ADS)

Santilli, Ruggero Maria

An inspection of the contemporary physics literature reveals that, while matter is treated at all levels of study, from Newtonian mechanics to quantum field theory, antimatter is solely treated at the level of second quantization. For the purpose of initiating the restoration of full equivalence in the treatment of matter and antimatter in due time, and as the classical foundations of an axiomatically consistent inclusion of gravitation in unified gauge theories recently appeared elsewhere, in this paper we present a classical representation of antimatter which begins at the primitive Newtonian level with corresponding formulations at all subsequent levels. By recalling that charge conjugation of particles into antiparticles is antiautomorphic, the proposed theory of antimatter is based on a new map, called isoduality, which is also antiautomorphic (and more generally, antiisomorphic), yet it is applicable beginning at the classical level and then persists at the quantum level where it becomes equivalent to charge conjugation. We therefore present, apparently for the first time, the classical isodual theory of antimatter, we identify the physical foundations of the theory as being the novel isodual Galilean, special and general relativities, and we show the compatibility of the theory with all available classical experimental data on antimatter. We identify the classical foundations of the prediction of antigravity for antimatter in the field of matter (or vice-versa) without any claim on its validity, and defer its resolution to specifically identified experiments. We identify the novel, classical, isodual electromagnetic waves which are predicted to be emitted by antimatter, the so-called space-time machine based on a novel non-Newtonian geometric propulsion, and other implications of the theory. We also introduce, apparently for the first time, the isodual space and time inversions and show that they are nontrivially different than the conventional ones, thus offering a possibility for the future resolution whether far away galaxies and quasars are made up of matter or of antimatter. The paper ends with the indication that the studies are at their first infancy, and indicates some of the open problems. To avoid a prohibitive length, the paper is restricted to the classical treatment, while studies on operator profiles are treated elsewhere.

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+).

PubMed

Terrier, Cyril; Vitorge, Pierre; Gaigeot, Marie-Pierre; Spezia, Riccardo; Vuilleumier, Rodolphe

2010-07-28

Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La(3+) was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La(3+) empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.

Anomalous effective magnetoconductivity in disordered bipolar semiconductors: Theory and experimental simulation

NASA Astrophysics Data System (ADS)

Chaikovsky, Isaak; Alperovich, Leonid; Gurvich, Yuri; Melnikov, Andrey; Biryukov, Sergey

2002-05-01

We present the results of measuring transverse conductivity α⊥c of bipolar heterogeneous semiconductors in classical strong magnetic fields. A stochastic distribution of current carriers (electrons and holes) was created by interband illumination through special masks. The main parameters of crystalline p-Si:B placed in liquid He were the concentrations of the main and compensating impurities, 7×1015 and 4×1012 cm-3, respectively; and the mobilities of electrons and holes, 1×106 and 5×104 cm2/V s, respectively. An anomaly in α⊥c was observed: the ratio of α⊥c for heterogeneous and homogeneous samples depended on magnetic field in a nonmonotonic way, i.e., alternation of increasing and decreasing regions of relative α⊥c for H=0-10 kGs and monotonic growth for H=10-40 kGs. To explain this effect, a theory is presented which is a development of the α⊥c theory for heterogeneous semiconductors with one kind of carrier. It is shown that the effect is due to the redistribution of roles of electrons and holes in magnetoconductivity of homogeneous semiconductors. This effect has high sensitivity to degree of disorder and can be used for detection of small irregularities and as a diagnostic of semiconductor purity.

Multipactor threshold calculation of coaxial transmission lines in microwave applications with nonstationary statistical theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, S.; Li, Y.; Liu, C.

2015-08-15

This paper presents a statistical theory for the initial onset of multipactor breakdown in coaxial transmission lines, taking both the nonuniform electric field and random electron emission velocity into account. A general numerical method is first developed to construct the joint probability density function based on the approximate equation of the electron trajectory. The nonstationary dynamics of the multipactor process on both surfaces of coaxial lines are modelled based on the probability of various impacts and their corresponding secondary emission. The resonant assumption of the classical theory on the independent double-sided and single-sided impacts is replaced by the consideration ofmore » their interaction. As a result, the time evolutions of the electron population for exponential growth and absorption on both inner and outer conductor, in response to the applied voltage above and below the multipactor breakdown level, are obtained to investigate the exact mechanism of multipactor discharge in coaxial lines. Furthermore, the multipactor threshold predictions of the presented model are compared with experimental results using measured secondary emission yield of the tested samples which shows reasonable agreement. Finally, the detailed impact scenario reveals that single-surface multipactor is more likely to occur with a higher outer to inner conductor radius ratio.« less

From nucleation to coalescence of Cu2O islands during in situ oxidation of Cu(001)

NASA Astrophysics Data System (ADS)

Yang, J. C.; Evan, D.; Tropia, L.

2002-07-01

The nucleation, growth, and coalescence of Cu2O islands due to oxidation of Cu(001) films were visualized by in situ ultrahigh-vacuum transmission electron microscopy. We have previously demonstrated that the nucleation and initial growth of copper oxides is dominated by oxygen surface diffusion. These surface models have been extended to quantitatively represent the coalescence behavior of copper oxidation in the framework of the Johnson-Mehl-Avrami-Kolmogorov theory. An excellent agreement exists between the experimental data of nucleation to coalescence with the surface model. The implication could be an alternate paradigm for passivation and oxidation, since classic theories assume uniform film growth.

The Prediction of Item Parameters Based on Classical Test Theory and Latent Trait Theory

ERIC Educational Resources Information Center

Anil, Duygu

2008-01-01

In this study, the prediction power of the item characteristics based on the experts' predictions on conditions try-out practices cannot be applied was examined for item characteristics computed depending on classical test theory and two-parameters logistic model of latent trait theory. The study was carried out on 9914 randomly selected students…

The water dimer II: Theoretical investigations

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J.

2018-05-01

As the archetype of aqueous hydrogen bonding, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the theoretical advances made using electronic structure methods to address the structure, hydrogen bonding and vibrational spectroscopy of the water dimer, as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interactions in clusters and the condensed phases of water.

Atomic Structure

NASA Astrophysics Data System (ADS)

Whelan, Colm T.

2018-04-01

A knowledge of atomic theory should be an essential part of every physicist's and chemist's toolkit. This book provides an introduction to the basic ideas that govern our understanding of microscopic matter, and the essential features of atomic structure and spectra are presented in a direct and easily accessible manner. Semi-classical ideas are reviewed and an introduction to the quantum mechanics of one and two electron systems and their interaction with external electromagnetic fields is featured. Multielectron atoms are also introduced, and the key methods for calculating their properties reviewed.

The Water Dimer II: Theoretical Investigations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J.

As the archetype of aqueous hydrogen bonding, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. Here in this article, we present a detailed chronological review of the theoretical advances made using electronic structure methods to address the structure, hydrogen bonding and vibrational spectroscopy of the water dimer, as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and the condensed phases of water.

The Water Dimer II: Theoretical Investigations

DOE PAGES

Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J.

2018-03-29

As the archetype of aqueous hydrogen bonding, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. Here in this article, we present a detailed chronological review of the theoretical advances made using electronic structure methods to address the structure, hydrogen bonding and vibrational spectroscopy of the water dimer, as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and the condensed phases of water.

Notes on Piezoelectricity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Redondo, Antonio

These notes provide a pedagogical discussion of the physics of piezoelectricity. The exposition starts with a brief analysis of the classical (continuum) theory of piezoelectric phenomena in solids. The main subject of the notes is, however, a quantum mechanical analysis. We first derive the Frohlich Hamiltonian as part of the description of the electron-phonon interaction. The results of this analysis are then employed to derive the equations of piezoelectricity. A couple of examples with the zinc blende and and wurtzite structures are presented at the end

Any Ontological Model of the Single Qubit Stabilizer Formalism must be Contextual

NASA Astrophysics Data System (ADS)

Lillystone, Piers; Wallman, Joel J.

Quantum computers allow us to easily solve some problems classical computers find hard. Non-classical improvements in computational power should be due to some non-classical property of quantum theory. Contextuality, a more general notion of non-locality, is a necessary, but not sufficient, resource for quantum speed-up. Proofs of contextuality can be constructed for the classically simulable stabilizer formalism. Previous proofs of stabilizer contextuality are known for 2 or more qubits, for example the Mermin-Peres magic square. In the work presented we extend these results and prove that any ontological model of the single qubit stabilizer theory must be contextual, as defined by R. Spekkens, and give a relation between our result and the Mermin-Peres square. By demonstrating that contextuality is present in the qubit stabilizer formalism we provide further insight into the contextuality present in quantum theory. Understanding the contextuality of classical sub-theories will allow us to better identify the physical properties of quantum theory required for computational speed up. This research was supported by CIFAR, the Government of Ontario, and the Government of Canada through NSERC and Industry Canada.

Evaluation of the mathematical and economic basis for conversion processes in the LEAP energy-economy model

NASA Astrophysics Data System (ADS)

Oblow, E. M.

1982-10-01

An evaluation was made of the mathematical and economic basis for conversion processes in the Long-term Energy Analysis Program (LEAP) energy economy model. Conversion processes are the main modeling subunit in LEAP used to represent energy conversion industries and are supposedly based on the classical economic theory of the firm. Questions about uniqueness and existence of LEAP solutions and their relation to classical equilibrium economic theory prompted the study. An analysis of classical theory and LEAP model equations was made to determine their exact relationship. The conclusions drawn from this analysis were that LEAP theory is not consistent with the classical theory of the firm. Specifically, the capacity factor formalism used by LEAP does not support a classical interpretation in terms of a technological production function for energy conversion processes. The economic implications of this inconsistency are suboptimal process operation and short term negative profits in years where plant operation should be terminated. A new capacity factor formalism, which retains the behavioral features of the original model, is proposed to resolve these discrepancies.

(Re)igniting a Sociological Imagination in Adult Education: The Continuing Relevance of Classical Theory

ERIC Educational Resources Information Center

Lange, Elizabeth

2015-01-01

This article argues that sociology has been a foundational discipline for the field of adult education, but it has been largely implicit, until recently. This article contextualizes classical theories of sociology within contemporary critiques, reviews the historical roots of sociology and then briefly introduces the classical theories…

Configuration interaction in charge exchange spectra of tin and xenon

NASA Astrophysics Data System (ADS)

D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.

2011-06-01

Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.

Effect of strain on thermoelectric properties of SrTiO3: First-principles calculations

NASA Astrophysics Data System (ADS)

Zou, Daifeng; Liu, Yunya; Xie, Shuhong; Lin, Jianguo; Li, Jiangyu

2013-10-01

The electronic structures of strained SrTiO3 were investigated by using first-principles calculations, and the anisotropic thermoelectric properties of n-type SrTiO3 under biaxial strain were calculated on the base of the semi-classical Boltzmann transport theory. It was theoretically found that the in-plane and out-of-plane power factors of n-type SrTiO3 can be increased under compressive and tensile strains, respectively, and such dependence can be explained by the strain-induced redistribution of electrons. To further optimize the thermoelectric performance of n-type SrTiO3, the maximum power factors and the corresponding optimal n-type doping levels were evaluated.

Contemporary understanding of riots: Classical crowd psychology, ideology and the social identity approach.

PubMed

Stott, Clifford; Drury, John

2016-04-01

This article explores the origins and ideology of classical crowd psychology, a body of theory reflected in contemporary popularised understandings such as of the 2011 English 'riots'. This article argues that during the nineteenth century, the crowd came to symbolise a fear of 'mass society' and that 'classical' crowd psychology was a product of these fears. Classical crowd psychology pathologised, reified and decontextualised the crowd, offering the ruling elites a perceived opportunity to control it. We contend that classical theory misrepresents crowd psychology and survives in contemporary understanding because it is ideological. We conclude by discussing how classical theory has been supplanted in academic contexts by an identity-based crowd psychology that restores the meaning to crowd action, replaces it in its social context and in so doing transforms theoretical understanding of 'riots' and the nature of the self. © The Author(s) 2016.

Influence of an asymmetric ring on the modeling of an orthogonally stiffened cylindrical shell

NASA Technical Reports Server (NTRS)

Rastogi, Naveen; Johnson, Eric R.

1994-01-01

Structural models are examined for the influence of a ring with an asymmetrical cross section on the linear elastic response of an orthogonally stiffened cylindrical shell subjected to internal pressure. The first structural model employs classical theory for the shell and stiffeners. The second model employs transverse shear deformation theories for the shell and stringer and classical theory for the ring. Closed-end pressure vessel effects are included. Interacting line load intensities are computed in the stiffener-to-skin joints for an example problem having the dimensions of the fuselage of a large transport aircraft. Classical structural theory is found to exaggerate the asymmetric response compared to the transverse shear deformation theory.

Introduction of Shear-Based Transport Mechanisms in Radial-Axial Hybrid Hall Thruster Simulations

NASA Astrophysics Data System (ADS)

Scharfe, Michelle; Gascon, Nicolas; Scharfe, David; Cappelli, Mark; Fernandez, Eduardo

2007-11-01

Electron diffusion across magnetic field lines in Hall effect thrusters is experimentally observed to be higher than predicted by classical diffusion theory. Motivated by theoretical work for fusion applications and experimental measurements of Hall thrusters, numerical models for the electron transport are implemented in radial-axial hybrid simulations in order to compute the electron mobility using simulated plasma properties and fitting parameters. These models relate the cross-field transport to the imposed magnetic field distribution through shear suppression of turbulence-enhanced transport. While azimuthal waves likely enhance cross field mobility, axial shear in the electron fluid may reduce transport due to a reduction in turbulence amplitudes and modification of phase shifts between fluctuating properties. The sensitivity of the simulation results to the fitting parameters is evaluated and an examination is made of the transportability of these parameters to several Hall thruster devices.

Bicyclic Baird-type aromaticity

NASA Astrophysics Data System (ADS)

Cha, Won-Young; Kim, Taeyeon; Ghosh, Arindam; Zhang, Zhan; Ke, Xian-Sheng; Ali, Rashid; Lynch, Vincent M.; Jung, Jieun; Kim, Woojae; Lee, Sangsu; Fukuzumi, Shunichi; Park, Jung Su; Sessler, Jonathan L.; Chandrashekar, Tavarekere K.; Kim, Dongho

2017-12-01

Classic formulations of aromaticity have long been associated with topologically planar conjugated macrocyclic systems. The theoretical possibility of so-called bicycloaromaticity was noted early on. However, it has yet to be demonstrated by experiment in a simple synthetic organic molecule. Conjugated organic systems are attractive for studying the effect of structure on electronic features. This is because, in principle, they can be modified readily through dedicated synthesis. As such, they can provide useful frameworks for testing by experiment with fundamental insights provided by theory. Here we detail the synthesis and characterization of two purely organic non-planar dithienothiophene-bridged [34]octaphyrins that permit access to two different aromatic forms as a function of the oxidation state. In their neutral forms, these congeneric systems contain competing 26 and 34 π-electronic circuits. When subject to two-electron oxidation, electronically mixed [4n+1]/[4n+1] triplet biradical species in the ground state are obtained that display global aromaticity in accord with Baird's rule.

A Concise Introduction to Quantum Mechanics

NASA Astrophysics Data System (ADS)

Swanson, Mark S.

2018-02-01

Assuming a background in basic classical physics, multivariable calculus, and differential equations, A Concise Introduction to Quantum Mechanics provides a self-contained presentation of the mathematics and physics of quantum mechanics. The relevant aspects of classical mechanics and electrodynamics are reviewed, and the basic concepts of wave-particle duality are developed as a logical outgrowth of experiments involving blackbody radiation, the photoelectric effect, and electron diffraction. The Copenhagen interpretation of the wave function and its relation to the particle probability density is presented in conjunction with Fourier analysis and its generalization to function spaces. These concepts are combined to analyze the system consisting of a particle confined to a box, developing the probabilistic interpretation of observations and their associated expectation values. The Schrödinger equation is then derived by using these results and demanding both Galilean invariance of the probability density and Newtonian energy-momentum relations. The general properties of the Schrödinger equation and its solutions are analyzed, and the theory of observables is developed along with the associated Heisenberg uncertainty principle. Basic applications of wave mechanics are made to free wave packet spreading, barrier penetration, the simple harmonic oscillator, the Hydrogen atom, and an electric charge in a uniform magnetic field. In addition, Dirac notation, elements of Hilbert space theory, operator techniques, and matrix algebra are presented and used to analyze coherent states, the linear potential, two state oscillations, and electron diffraction. Applications are made to photon and electron spin and the addition of angular momentum, and direct product multiparticle states are used to formulate both the Pauli exclusion principle and quantum decoherence. The book concludes with an introduction to the rotation group and the general properties of angular momentum.

Demonstrating the Difference between Classical Test Theory and Item Response Theory Using Derived Test Data

ERIC Educational Resources Information Center

Magno, Carlo

2009-01-01

The present report demonstrates the difference between classical test theory (CTT) and item response theory (IRT) approach using an actual test data for chemistry junior high school students. The CTT and IRT were compared across two samples and two forms of test on their item difficulty, internal consistency, and measurement errors. The specific…

Studying Reliability of Open Ended Mathematics Items According to the Classical Test Theory and Generalizability Theory

ERIC Educational Resources Information Center

Guler, Nese; Gelbal, Selahattin

2010-01-01

In this study, the Classical test theory and generalizability theory were used for determination to reliability of scores obtained from measurement tool of mathematics success. 24 open-ended mathematics question of the TIMSS-1999 was applied to 203 students in 2007-spring semester. Internal consistency of scores was found as 0.92. For…

Relationships among Classical Test Theory and Item Response Theory Frameworks via Factor Analytic Models

ERIC Educational Resources Information Center

Kohli, Nidhi; Koran, Jennifer; Henn, Lisa

2015-01-01

There are well-defined theoretical differences between the classical test theory (CTT) and item response theory (IRT) frameworks. It is understood that in the CTT framework, person and item statistics are test- and sample-dependent. This is not the perception with IRT. For this reason, the IRT framework is considered to be theoretically superior…

Thermal conductance at atomically clean and disordered silicon/aluminum interfaces: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Ih Choi, Woon; Kim, Kwiseon; Narumanchi, Sreekant

2012-09-01

Thermal resistance between layers impedes effective heat dissipation in electronics packaging applications. Thermal conductance for clean and disordered interfaces between silicon (Si) and aluminum (Al) was computed using realistic Si/Al interfaces and classical molecular dynamics with the modified embedded atom method potential. These realistic interfaces, which include atomically clean as well as disordered interfaces, were obtained using density functional theory. At 300 K, the magnitude of interfacial conductance due to phonon-phonon scattering obtained from the classical molecular dynamics simulations was approximately five times higher than the conductance obtained using analytical elastic diffuse mismatch models. Interfacial disorder reduced the thermal conductance due to increased phonon scattering with respect to the atomically clean interface. Also, the interfacial conductance, due to electron-phonon scattering at the interface, was greater than the conductance due to phonon-phonon scattering. This indicates that phonon-phonon scattering is the bottleneck for interfacial transport at the semiconductor/metal interfaces. The molecular dynamics modeling predictions for interfacial thermal conductance for a 5-nm disordered interface between Si/Al were in-line with recent experimental data in the literature.

Overview of classical test theory and item response theory for the quantitative assessment of items in developing patient-reported outcomes measures.

PubMed

Cappelleri, Joseph C; Jason Lundy, J; Hays, Ron D

2014-05-01

The US Food and Drug Administration's guidance for industry document on patient-reported outcomes (PRO) defines content validity as "the extent to which the instrument measures the concept of interest" (FDA, 2009, p. 12). According to Strauss and Smith (2009), construct validity "is now generally viewed as a unifying form of validity for psychological measurements, subsuming both content and criterion validity" (p. 7). Hence, both qualitative and quantitative information are essential in evaluating the validity of measures. We review classical test theory and item response theory (IRT) approaches to evaluating PRO measures, including frequency of responses to each category of the items in a multi-item scale, the distribution of scale scores, floor and ceiling effects, the relationship between item response options and the total score, and the extent to which hypothesized "difficulty" (severity) order of items is represented by observed responses. If a researcher has few qualitative data and wants to get preliminary information about the content validity of the instrument, then descriptive assessments using classical test theory should be the first step. As the sample size grows during subsequent stages of instrument development, confidence in the numerical estimates from Rasch and other IRT models (as well as those of classical test theory) would also grow. Classical test theory and IRT can be useful in providing a quantitative assessment of items and scales during the content-validity phase of PRO-measure development. Depending on the particular type of measure and the specific circumstances, the classical test theory and/or the IRT should be considered to help maximize the content validity of PRO measures. Copyright © 2014 Elsevier HS Journals, Inc. All rights reserved.

Constrained variational calculus for higher order classical field theories

NASA Astrophysics Data System (ADS)

Campos, Cédric M.; de León, Manuel; Martín de Diego, David

2010-11-01

We develop an intrinsic geometrical setting for higher order constrained field theories. As a main tool we use an appropriate generalization of the classical Skinner-Rusk formalism. Some examples of applications are studied, in particular to the geometrical description of optimal control theory for partial differential equations.

Chance, determinism and the classical theory of probability.

PubMed

Vasudevan, Anubav

2018-02-01

This paper situates the metaphysical antinomy between chance and determinism in the historical context of some of the earliest developments in the mathematical theory of probability. Since Hacking's seminal work on the subject, it has been a widely held view that the classical theorists of probability were guilty of an unwitting equivocation between a subjective, or epistemic, interpretation of probability, on the one hand, and an objective, or statistical, interpretation, on the other. While there is some truth to this account, I argue that the tension at the heart of the classical theory of probability is not best understood in terms of the duality between subjective and objective interpretations of probability. Rather, the apparent paradox of chance and determinism, when viewed through the lens of the classical theory of probability, manifests itself in a much deeper ambivalence on the part of the classical probabilists as to the rational commensurability of causal and probabilistic reasoning. Copyright © 2017 Elsevier Ltd. All rights reserved.

Charge transport in metal oxides: A theoretical study of hematite α-Fe2O3

NASA Astrophysics Data System (ADS)

Iordanova, N.; Dupuis, M.; Rosso, K. M.

2005-04-01

Transport of conduction electrons and holes through the lattice of α-Fe2O3 (hematite) is modeled as a valence alternation of iron cations using ab initio electronic structure calculations and electron transfer theory. Experimental studies have shown that the conductivity along the (001) basal plane is four orders of magnitude larger than the conductivity along the [001] direction. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e., the reorganization energy and the electronic coupling matrix element that enter Marcus' theory. The calculation of the electronic coupling followed the generalized Mulliken-Hush approach using the complete active space self-consistent field method. Our findings demonstrate an approximately three orders of magnitude anisotropy in both electron and hole mobility between directions perpendicular and parallel to the c axis, in good accord with experimental data. The anisotropy arises from the slowness of both electron and hole mobilities across basal oxygen planes relative to that within iron bilayers between basal oxygen planes. Interestingly, for elementary reaction steps along either of the directions considered, there is only less than one order of magnitude difference in mobility between electrons and holes, in contrast to accepted classical arguments. Our findings indicate that the most important quantity underlying mobility differences is the electronic coupling, albeit the reorganization energy contributes as well. The large values computed for the electronic coupling suggest that charge transport reactions in hematite are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron spin coupling within the Fe-Fe donor-acceptor pair, while the reorganization energy is essentially independent of the electron spin coupling.

The derivative discontinuity of the exchange-correlation functional.

PubMed

Mori-Sánchez, Paula; Cohen, Aron J

2014-07-28

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different degrees of freedom that are a consequence of the integer nature of electrons. The classical understanding refers to the derivative discontinuity of the total energy as a function of the total number of electrons (N), but it can also manifest at constant N. Examples are shown in models including several hydrogen systems with varying numbers of electrons or nuclear charge (Z), as well as the 1-dimensional Hubbard model (1DHM). Two sides of the problem are investigated: first, the failure of currently used approximate exchange-correlation functionals in DFT and, second, the importance of the derivative discontinuity in the exact electronic structure of molecules, as revealed by full configuration interaction (FCI). Currently, all approximate functionals, including hybrids, miss the derivative discontinuity, leading to basic errors that can be seen in many ways: from the complete failure to give the total energy of H2 and H2(+), to the missing gap in Mott insulators such as stretched H2 and the thermodynamic limit of the 1DHM, or a qualitatively incorrect density in the HZ molecule with two electrons and incorrect electron transfer processes. Description of the exact particle behaviour of electrons is emphasised, which is key to many important physical processes in real systems, especially those involving electron transfer, and offers a challenge for the development of new exchange-correlation functionals.

Dressing the post-Newtonian two-body problem and classical effective field theory

NASA Astrophysics Data System (ADS)

Kol, Barak; Smolkin, Michael

2009-12-01

We apply a dressed perturbation theory to better organize and economize the computation of high orders of the 2-body effective action of an inspiralling post-Newtonian (PN) gravitating binary. We use the effective field theory approach with the nonrelativistic field decomposition (NRG fields). For that purpose we develop quite generally the dressing theory of a nonlinear classical field theory coupled to pointlike sources. We introduce dressed charges and propagators, but unlike the quantum theory there are no dressed bulk vertices. The dressed quantities are found to obey recursive integral equations which succinctly encode parts of the diagrammatic expansion, and are the classical version of the Schwinger-Dyson equations. Actually, the classical equations are somewhat stronger since they involve only finitely many quantities, unlike the quantum theory. Classical diagrams are shown to factorize exactly when they contain nonlinear worldline vertices, and we classify all the possible topologies of irreducible diagrams for low loop numbers. We apply the dressing program to our post-Newtonian case of interest. The dressed charges consist of the dressed energy-momentum tensor after a nonrelativistic decomposition, and we compute all dressed charges (in the harmonic gauge) appearing up to 2PN in the 2-body effective action (and more). We determine the irreducible skeleton diagrams up to 3PN and we employ the dressed charges to compute several terms beyond 2PN.

Chapter 5 Multiple, Localized, and Delocalized/Conjugated Bonds in the Orbital Communication Theory of Molecular Systems

NASA Astrophysics Data System (ADS)

Nalewajski, Roman F.

Information theory (IT) probe of the molecular electronic structure, within the communication theory of chemical bonds (CTCB), uses the standard entropy/information descriptors of the Shannon theory of communication to characterize a scattering of the electronic probabilities and their information content throughout the system chemical bonds generated by the occupied molecular orbitals (MO). These "communications" between the basis-set orbitals are determined by the two-orbital conditional probabilities: one- and two-electron in character. They define the molecular information system, in which the electron-allocation "signals" are transmitted between various orbital "inputs" and "outputs". It is argued, using the quantum mechanical superposition principle, that the one-electron conditional probabilities are proportional to the squares of corresponding elements of the charge and bond-order (CBO) matrix of the standard LCAO MO theory. Therefore, the probability of the interorbital connections in the molecular communication system is directly related to Wiberg's quadratic covalency indices of chemical bonds. The conditional-entropy (communication "noise") and mutual-information (information capacity) descriptors of these molecular channels generate the IT-covalent and IT-ionic bond components, respectively. The former reflects the electron delocalization (indeterminacy) due to the orbital mixing, throughout all chemical bonds in the system under consideration. The latter characterizes the localization (determinacy) in the probability scattering in the molecule. These two IT indices, respectively, indicate a fraction of the input information lost in the channel output, due to the communication noise, and its surviving part, due to deterministic elements in probability scattering in the molecular network. Together, these two components generate the system overall bond index. By a straightforward output reduction (condensation) of the molecular channel, the IT indices of molecular fragments, for example, localized bonds, functional groups, and forward and back donations accompanying the bond formation, and so on, can be extracted. The flow of information in such molecular communication networks is investigated in several prototype molecules. These illustrative (model) applications of the orbital communication theory of chemical bonds (CTCB) deal with several classical issues in the electronic structure theory: atom hybridization/promotion, single and multiple chemical bonds, bond conjugation, and so on. The localized bonds in hydrides and delocalized [pi]-bonds in simple hydrocarbons, as well as the multiple bonds in CO and CO2, are diagnosed using the entropy/information descriptors of CTCB. The atom promotion in hydrides and bond conjugation in [pi]-electron systems are investigated in more detail. A major drawback of the previous two-electron approach to molecular channels, namely, two weak bond differentiation in aromatic systems, has been shown to be remedied in the one-electron approach.

Electronic and Thermoelectric Properties of SnSe1-x S x (x = 0, 0.25, 0.5, 0.75, and 1) Alloys: First-Principles Calculations

NASA Astrophysics Data System (ADS)

Hamad, Bothina

2018-04-01

Ab initio investigations of the electronic and thermoelectric (TE) properties of SnSe1-x S x (x = 0, 0.25, 0.5, 0.75, and 1) alloys are performed using density functional theory. The TE properties are calculated using the semi-classical Boltzmann transport theory within the constant relaxation time approximation. Band gap values are found to range between 0.94 eV and 1.02 eV in agreement with the experimental findings and previous calculations. All alloys tend to exhibit p-type TE properties, indicated by a sharp peak near the Fermi level that indicates a heavy carrier concentration. Electrical conductivity is found to decrease, whereas the Seebeck coefficient and the power factor increase for higher concentrations. The three alloys, SnS, SnSe and SnSe0.75S0.25 alloys exhibit the same power factor of 3.5 × 10-3 W/m K2, which is promising for thermoelectric applications.

Effect of the transverse nonuniformity of the radiofrequency field on the start current and efficiency of gyrodevices with confocal mirrors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nusinovich, Gregory S.; Chainani, Samir; Granatstein, Victor L.

The theory is developed for analyzing the effect of transverse nonuniformity of the radiofrequency (rf) field on the starting conditions and efficiency of such gyrotron oscillators as gyromonotrons and gyro-backward-wave oscillators (gyro-BWO). The formalism allows one to study this effect in oscillators operating in the regimes of soft and hard self-excitation. Results obtained for a device with a confocal waveguide (or resonator) are compared with the results for conventional gyrodevices where the rf field acting on electrons with different guiding centers is the same. It is shown how to use results of the classical small-signal theory of backward-wave oscillators drivenmore » by linear electron beams for calculating the start currents in gyro-BWOs. The effect of the wave attenuation in waveguide walls on the start current is analyzed, which is important for the design of frequency-tunable gyro-backward-wave oscillators in the THz (and sub THz) frequency range.« less

The role of molecular conformation and polarizable embedding for one- and two-photon absorption of disperse orange 3 in solution.

PubMed

Silva, Daniel L; Murugan, N Arul; Kongsted, Jacob; Rinkevicius, Zilvinas; Canuto, Sylvio; Ågren, Hans

2012-07-19

Solvent effects on the one- and two-photon absorption (1PA and 2PA) of disperse orange 3 (DO3) in dimethyl sulfoxide (DMSO) are studied using a discrete polarizable embedding (PE) response theory. The scheme comprises a quantum region containing the chromophore and an atomically granulated classical region for the solvent accounting for full interactions within and between the two regions. Either classical molecular dynamics (MD) or hybrid Car-Parrinello (CP) quantum/classical (QM/MM) molecular dynamics simulations are employed to describe the solvation of DO3 in DMSO, allowing for an analysis of the effect of the intermolecular short-range repulsion, long-range attraction, and electrostatic interactions on the conformational changes of the chromophore and also the effect of the solute-solvent polarization. PE linear response calculations are performed to verify the character, solvatochromic shift, and overlap of the two lowest energy transitions responsible for the linear absorption spectrum of DO3 in DMSO in the visible spectral region. Results of the PE linear and quadratic response calculations, performed using uncorrelated solute-solvent configurations sampled from either the classical or hybrid CP QM/MM MD simulations, are used to estimate the width of the line shape function of the two electronic lowest energy excited states, which allow a prediction of the 2PA cross-sections without the use of empirical parameters. Appropriate exchange-correlation functionals have been employed in order to describe the charge-transfer process following the electronic transitions of the chromophore in solution.

Bosonic Loop Diagrams as Perturbative Solutions of the Classical Field Equations in ϕ4-Theory

NASA Astrophysics Data System (ADS)

Finster, Felix; Tolksdorf, Jürgen

2012-05-01

Solutions of the classical ϕ4-theory in Minkowski space-time are analyzed in a perturbation expansion in the nonlinearity. Using the language of Feynman diagrams, the solution of the Cauchy problem is expressed in terms of tree diagrams which involve the retarded Green's function and have one outgoing leg. In order to obtain general tree diagrams, we set up a "classical measurement process" in which a virtual observer of a scattering experiment modifies the field and detects suitable energy differences. By adding a classical stochastic background field, we even obtain all loop diagrams. The expansions are compared with the standard Feynman diagrams of the corresponding quantum field theory.

Optical Properties of Free and Embedded Small Nanoparticles

NASA Astrophysics Data System (ADS)

Idrobo, Juan

2008-03-01

It is well known that the absorption spectra, as well as the effective dielectric function, of nanoparticles in vacuum or surrounded by a dielectric medium can be obtained by classical Mie and Maxwell-Garnett theories. A limit as to how the particles can be for the theory to apply has not been established. Here I present theoretical results on the optical properties of small Ag, Au, and Si and Ge nanoparticles with tens of atoms in vacuum and in an embedded dielectric medium obtained from first-principles density-functional calculations. In particular, I will discuss the role that d-electron play on the optical properties of Ag and Au nanoparticles, and the cases when classical Mie and Maxwell-Garnett theories can be applied for nanoparticles of just few atoms in size and whose atoms are in bulk-like and not bulk-like positions. Comparison will be made for nanoparticles in vacuum and embedded in an alumina matrix. The quantum-mechanical results indicate that small nanoparticles in alumina can have an imprint on the effective dielectric function that is several times larger than would be predicted by Maxwell-Garnett theory for same-size particles. This work was supported by a GOALI NSF grant, DOE, the Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, and Alcoa Inc. Collaborators: S. ögüt, K. Jackson, J. Jellinek, A. Halabica. R. F. Haglund, R. Magruder, S.J. Pennycook and S.T. Pantelides.

Simulation of surface processes

PubMed Central

Jónsson, Hannes

2011-01-01

Computer simulations of surface processes can reveal unexpected insight regarding atomic-scale structure and transitions. Here, the strengths and weaknesses of some commonly used approaches are reviewed as well as promising avenues for improvements. The electronic degrees of freedom are usually described by gradient-dependent functionals within Kohn–Sham density functional theory. Although this level of theory has been remarkably successful in numerous studies, several important problems require a more accurate theoretical description. It is important to develop new tools to make it possible to study, for example, localized defect states and band gaps in large and complex systems. Preliminary results presented here show that orbital density-dependent functionals provide a promising avenue, but they require the development of new numerical methods and substantial changes to codes designed for Kohn–Sham density functional theory. The nuclear degrees of freedom can, in most cases, be described by the classical equations of motion; however, they still pose a significant challenge, because the time scale of interesting transitions, which typically involve substantial free energy barriers, is much longer than the time scale of vibrations—often 10 orders of magnitude. Therefore, simulation of diffusion, structural annealing, and chemical reactions cannot be achieved with direct simulation of the classical dynamics. Alternative approaches are needed. One such approach is transition state theory as implemented in the adaptive kinetic Monte Carlo algorithm, which, thus far, has relied on the harmonic approximation but could be extended and made applicable to systems with rougher energy landscape and transitions through quantum mechanical tunneling. PMID:21199939

How Settings Change People: Applying Behavior Setting Theory to Consumer-Run Organizations

ERIC Educational Resources Information Center

Brown, Louis D.; Shepherd, Matthew D.; Wituk, Scott A.; Meissen, Greg

2007-01-01

Self-help initiatives stand as a classic context for organizational studies in community psychology. Behavior setting theory stands as a classic conception of organizations and the environment. This study explores both, applying behavior setting theory to consumer-run organizations (CROs). Analysis of multiple data sets from all CROs in Kansas…

Assessment of Work Climates: The Appropriateness of Classical-Management Theory and Human-Relations Theory under Various Contingencies. Final Report.

ERIC Educational Resources Information Center

Langdale, John A.

The construct of "organizational climate" was explicated and various ways of operationalizing it were reviewed. A survey was made of the literature pertinent to the classical-human relations dimension of environmental quality. As a result, it was hypothesized that the appropriateness of the classical and human-relations master plans is moderated…

Search For Effects of an Electrostatic Potential on Clocks in the Frame of Reference of a Charged Particle

NASA Technical Reports Server (NTRS)

Ringermacher, Harry I.; Conradi, Mark S.; Cassenti, Brice N.; Millis, Marc G. (Technical Monitor)

2001-01-01

The Program Planning meeting was held on Jan 27-28 at the Washington University, Dept. of Physics. Experiment strategies and details were discussed and milestones mapped. Dr. Ringermacher, the program technical leader and Co-Principal Investigator, presented a Physics Department seminar on the theory and experiment in progress. Following the meeting Professor Conradi (CO-PI) and his students designed the NMR probe and electronics required for the experiment and submitted the drawings to the shop for fabrication. Dr. Cassenti, at UTRC, initiated analytic and computer analysis of the experimental conditions in order to anticipate possible classical effects. Dr. Ringermacher, at KRONOTRAN, re-evaluated the experiment interpretation from the theory and continued working to secure its underpinnings.

The evolving Planck mass in classically scale-invariant theories

NASA Astrophysics Data System (ADS)

Kannike, K.; Raidal, M.; Spethmann, C.; Veermäe, H.

2017-04-01

We consider classically scale-invariant theories with non-minimally coupled scalar fields, where the Planck mass and the hierarchy of physical scales are dynamically generated. The classical theories possess a fixed point, where scale invariance is spontaneously broken. In these theories, however, the Planck mass becomes unstable in the presence of explicit sources of scale invariance breaking, such as non-relativistic matter and cosmological constant terms. We quantify the constraints on such classical models from Big Bang Nucleosynthesis that lead to an upper bound on the non-minimal coupling and require trans-Planckian field values. We show that quantum corrections to the scalar potential can stabilise the fixed point close to the minimum of the Coleman-Weinberg potential. The time-averaged motion of the evolving fixed point is strongly suppressed, thus the limits on the evolving gravitational constant from Big Bang Nucleosynthesis and other measurements do not presently constrain this class of theories. Field oscillations around the fixed point, if not damped, contribute to the dark matter density of the Universe.

Electronic structure and thermoelectric properties of half-Heusler compounds with eight electron valence count—KScX (X = C and Ge)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ciftci, Yasemin O.; Mahanti, Subhendra D.

Electronic band structure and structural properties of two representative half-Heusler (HH) compounds with 8 electron valence count (VC), KScC and KScGe, have been studied using first principles methods within density functional theory and generalized gradient approximation. These systems differ from the well studied class of HH compounds like ZrNiSn and ZrCoSb which have VC = 18 because of the absence of d electrons of the transition metal atoms Ni and Co. Electronic transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (κ{sub e}) (the latter two scaled by electronic relaxation time), and the power factor (S{sup 2}σ) havemore » been calculated using semi-classical Boltzmann transport theory within constant relaxation time approximation. Both the compounds are direct band gap semiconductors with band extrema at the X point. Their electronic structures show a mixture of heavy and light bands near the valance band maximum and highly anisotropic conduction and valence bands near the band extrema, desirable features of good thermoelectric. Optimal p- or n-type doping concentrations have been estimated based on thermopower and maximum power factors. The optimum room temperature values of S are ∼1.5 times larger than that of the best room temperature thermoelectric Bi{sub 2}Te{sub 3}. We also discuss the impact of the band structure on deviations from Weidemann-Franz law as one tunes the chemical potential across the band gap.« less

Excess electrons in methanol clusters: Beyond the one-electron picture

NASA Astrophysics Data System (ADS)

Pohl, Gábor; Mones, Letif; Turi, László

2016-10-01

We performed a series of comparative quantum chemical calculations on various size negatively charged methanol clusters, ("separators=" CH 3 OH ) n - . The clusters are examined in their optimized geometries (n = 2-4), and in geometries taken from mixed quantum-classical molecular dynamics simulations at finite temperature (n = 2-128). These latter structures model potential electron binding sites in methanol clusters and in bulk methanol. In particular, we compute the vertical detachment energy (VDE) of an excess electron from increasing size methanol cluster anions using quantum chemical computations at various levels of theory including a one-electron pseudopotential model, several density functional theory (DFT) based methods, MP2 and coupled-cluster CCSD(T) calculations. The results suggest that at least four methanol molecules are needed to bind an excess electron on a hydrogen bonded methanol chain in a dipole bound state. Larger methanol clusters are able to form stronger interactions with an excess electron. The two simulated excess electron binding motifs in methanol clusters, interior and surface states, correlate well with distinct, experimentally found VDE tendencies with size. Interior states in a solvent cavity are stabilized significantly stronger than electron states on cluster surfaces. Although we find that all the examined quantum chemistry methods more or less overestimate the strength of the experimental excess electron stabilization, MP2, LC-BLYP, and BHandHLYP methods with diffuse basis sets provide a significantly better estimate of the VDE than traditional DFT methods (BLYP, B3LYP, X3LYP, PBE0). A comparison to the better performing many electron methods indicates that the examined one-electron pseudopotential can be reasonably used in simulations for systems of larger size.

Excess electrons in methanol clusters: Beyond the one-electron picture.

PubMed

Pohl, Gábor; Mones, Letif; Turi, László

2016-10-28

We performed a series of comparative quantum chemical calculations on various size negatively charged methanol clusters, CH 3 OH n - . The clusters are examined in their optimized geometries (n = 2-4), and in geometries taken from mixed quantum-classical molecular dynamics simulations at finite temperature (n = 2-128). These latter structures model potential electron binding sites in methanol clusters and in bulk methanol. In particular, we compute the vertical detachment energy (VDE) of an excess electron from increasing size methanol cluster anions using quantum chemical computations at various levels of theory including a one-electron pseudopotential model, several density functional theory (DFT) based methods, MP2 and coupled-cluster CCSD(T) calculations. The results suggest that at least four methanol molecules are needed to bind an excess electron on a hydrogen bonded methanol chain in a dipole bound state. Larger methanol clusters are able to form stronger interactions with an excess electron. The two simulated excess electron binding motifs in methanol clusters, interior and surface states, correlate well with distinct, experimentally found VDE tendencies with size. Interior states in a solvent cavity are stabilized significantly stronger than electron states on cluster surfaces. Although we find that all the examined quantum chemistry methods more or less overestimate the strength of the experimental excess electron stabilization, MP2, LC-BLYP, and BHandHLYP methods with diffuse basis sets provide a significantly better estimate of the VDE than traditional DFT methods (BLYP, B3LYP, X3LYP, PBE0). A comparison to the better performing many electron methods indicates that the examined one-electron pseudopotential can be reasonably used in simulations for systems of larger size.

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

DOE R&D Accomplishments Database

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

1951-05-15

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khan, Shabana

This paper reports the precipitation behaviour of γ′ phase in the newly developed Ni-base superalloy Alloy 693. Precipitation of γ′ particles is studied at different temperatures ranging from 800 °C to 950 °C under isothermal conditions for various time periods. Monomodal, bimodal and trimodal size distributions of γ′ precipitates have been observed depending on the temperature of annealing and the cooling rates. These studies have been carried out using scanning and transmission electron microscopy. Results are compared with existing literature and explained on the basis of classical nucleation and growth theory. - Highlights: •The alloy exhibits multi-modal distribution of γ′more » precipitates formed in aged Alloy 693. •The γ′ phase has been found contain up to 4 at% of Nb. •Results have been explained on the basis of classical nucleation and growth models.« less

A theory of quantum dynamics of a nanomagnet under excitation

NASA Astrophysics Data System (ADS)

Sham, L. J.

2013-09-01

A quantum treatment of magnetization dynamics of a nanomagnet between a thousand and a million spins may be needed as the magnet interacts with quantum control. The advantage of the all-quantum approach over the classical treatment of magnetization is the accounting for the correlation between the magnet and the control agent and the first-principles source of noise. This supplement to the conference talk will concentrate on an overview of the theory with a presentation of the basic ideas which could have wide applications and illustrations with some results. Details of applications to specific models are or will be published elsewhere. A clear concept of the structure of the ground and excited macrospin states as magnetization rotation states and magnons in the Bloch/Dyson sense gives rise to a consistent theory of the magnetization dynamics of a ferromagnet modeled by the Heisenberg Hamiltonian. An example of quantum control is the spin torque transfer, treated here as a sequence of scatterings of each current electron with the localized electrons of the ferromagnet, yields in each encounter a probability distribution of the magnetization recoil state correlated with each outgoing state of the electron. This picture provides a natural Monte Carlo process for simulation of the dynamics in which the probability is determined by quantum mechanics. The computed results of mean motion, noise and damping of the magnetization will be discussed.

Classical molecular dynamics simulation of electronically non-adiabatic processes.

PubMed

Miller, William H; Cotton, Stephen J

2016-12-22

Both classical and quantum mechanics (as well as hybrids thereof, i.e., semiclassical approaches) find widespread use in simulating dynamical processes in molecular systems. For large chemical systems, however, which involve potential energy surfaces (PES) of general/arbitrary form, it is usually the case that only classical molecular dynamics (MD) approaches are feasible, and their use is thus ubiquitous nowadays, at least for chemical processes involving dynamics on a single PES (i.e., within a single Born-Oppenheimer electronic state). This paper reviews recent developments in an approach which extends standard classical MD methods to the treatment of electronically non-adiabatic processes, i.e., those that involve transitions between different electronic states. The approach treats nuclear and electronic degrees of freedom (DOF) equivalently (i.e., by classical mechanics, thereby retaining the simplicity of standard MD), and provides "quantization" of the electronic states through a symmetrical quasi-classical (SQC) windowing model. The approach is seen to be capable of treating extreme regimes of strong and weak coupling between the electronic states, as well as accurately describing coherence effects in the electronic DOF (including the de-coherence of such effects caused by coupling to the nuclear DOF). A survey of recent applications is presented to illustrate the performance of the approach. Also described is a newly developed variation on the original SQC model (found universally superior to the original) and a general extension of the SQC model to obtain the full electronic density matrix (at no additional cost/complexity).

Classical conformality in the Standard Model from Coleman’s theory

NASA Astrophysics Data System (ADS)

Kawana, Kiyoharu

2016-09-01

The classical conformality (CC) is one of the possible candidates for explaining the gauge hierarchy of the Standard Model (SM). We show that it is naturally obtained from the Coleman’s theory on baby universe.

Maximal incompatibility of locally classical behavior and global causal order in multiparty scenarios

NASA Astrophysics Data System (ADS)

Baumeler, ńmin; Feix, Adrien; Wolf, Stefan

2014-10-01

Quantum theory in a global spacetime gives rise to nonlocal correlations, which cannot be explained causally in a satisfactory way; this motivates the study of theories with reduced global assumptions. Oreshkov, Costa, and Brukner [Nat. Commun. 3, 1092 (2012), 10.1038/ncomms2076] proposed a framework in which quantum theory is valid locally but where, at the same time, no global spacetime, i.e., predefined causal order, is assumed beyond the absence of logical paradoxes. It was shown for the two-party case, however, that a global causal order always emerges in the classical limit. Quite naturally, it has been conjectured that the same also holds in the multiparty setting. We show that, counter to this belief, classical correlations locally compatible with classical probability theory exist that allow for deterministic signaling between three or more parties incompatible with any predefined causal order.

A post-classical theory of enamel biomineralization… and why we need one.

PubMed

Simmer, James P; Richardson, Amelia S; Hu, Yuan-Yuan; Smith, Charles E; Ching-Chun Hu, Jan

2012-09-01

Enamel crystals are unique in shape, orientation and organization. They are hundreds of thousands times longer than they are wide, run parallel to each other, are oriented with respect to the ameloblast membrane at the mineralization front and are organized into rod or interrod enamel. The classical theory of amelogenesis postulates that extracellular matrix proteins shape crystallites by specifically inhibiting ion deposition on the crystal sides, orient them by binding multiple crystallites and establish higher levels of crystal organization. Elements of the classical theory are supported in principle by in vitro studies; however, the classical theory does not explain how enamel forms in vivo. In this review, we describe how amelogenesis is highly integrated with ameloblast cell activities and how the shape, orientation and organization of enamel mineral ribbons are established by a mineralization front apparatus along the secretory surface of the ameloblast cell membrane.

Spiers Memorial Lecture. Quantum chemistry: the first seventy years.

PubMed

McWeeny, Roy

2007-01-01

Present-day theoretical chemistry is rooted in Quantum Mechanics. The aim of the opening lecture is to trace the evolution of Quantum Chemistry from the Heitler-London paper of 1927 up to the end of the last century, emphasizing concepts rather than calculations. The importance of symmetry concepts became evident in the early years: one thinks of the necessary anti-symmetry of the wave function under electron permutations, the Pauli principle, the aufbau scheme, and the classification of spectroscopic states. But for chemists perhaps the key concept is embodied in the Hellmann-Feynman theorem, which provides a pictorial interpretation of chemical bonding in terms of classical electrostatic forces exerted on the nuclei by the electron distribution. Much of the lecture is concerned with various electron distribution functions--the electron density, the current density, the spin density, and other 'property densities'--and with their use in interpreting both molecular structure and molecular properties. Other topics touched upon include Response theory and propagators; Chemical groups in molecules and the group function approach; Atoms in molecules and Bader's theory; Electron correlation and the 'pair function'. Finally, some long-standing controversies, in particular the EPR paradox, are re-examined in the context of molecular dissociation. By admitting the concept of symmetry breaking, along with the use of the von Neumann-Dirac statistical ensemble, orthodox quantum mechanics can lead to a convincing picture of the dissociation mechanism.

Ionic structures and transport properties of hot dense W and U plasmas

NASA Astrophysics Data System (ADS)

Hou, Yong; Yuan, Jianmin

2016-10-01

We have combined the average-atom model with the hyper-netted chain approximation (AAHNC) to describe the electronic and ionic structure of uranium and tungsten in the hot dense matter regime. When the electronic structure is described within the average-atom model, the effects of others ions on the electronic structure are considered by the correlation functions. And the ionic structure is calculated though using the hyper-netted chain (HNC) approximation. The ion-ion pair potential is calculated using the modified Gordon-Kim model based on the electronic density distribution in the temperature-depended density functional theory. And electronic and ionic structures are determined self-consistently. On the basis of the ion-ion pair potential, we perform the classical (CMD) and Langevin (LMD) molecular dynamics to simulate the ionic transport properties, such as ionic self-diffusion and shear viscosity coefficients, through the ionic velocity correlation functions. Due that the free electrons become more and more with increasing the plasma temperature, the influence of the electron-ion collisions on the transport properties become more and more important.

Anomalous Growth Rate of Ag Nanocrystals Revealed by in situ STEM

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ge, Mingyuan; Lu, Ming; Chu, Yong

In situ microscopy of colloidal nanocrystal growth offers a unique opportunity to acquire direct and straightforward data for assessing classical growth models. For this study, we observe the growth trajectories of individual Ag nanoparticles in solution using in situ scanning transmission electron microscopy. For the first time, we provide experimental evidence of growth rates of Ag nanoparticles in the presence of Pt in solution that are significantly faster than predicted by Lifshitz-Slyozov-Wagner theory. We attribute these observed anomalous growth rates to the synergistic effects of the catalytic properties of Pt and the electron beam itself. Transiently reduced Pt atoms servemore » as active sites for Ag ions to grow, thereby playing a key role in controlling the growth kinetics. Electron beam illumination greatly increases the local concentration of free radicals, thereby strongly influencing particle growth rate and the resulting particle morphology. Through a systematic investigation, we demonstrate the feasibility of utilizing these synergistic effects for controlling the growth rates and particle morphologies at the nanoscale. Our findings not only expand the current scope of crystal growth theory, but may also lead to a broader scientific application of nanocrystal synthesis.« less

Anomalous Growth Rate of Ag Nanocrystals Revealed by in situ STEM

DOE PAGES

Ge, Mingyuan; Lu, Ming; Chu, Yong; ...

2017-11-27

In situ microscopy of colloidal nanocrystal growth offers a unique opportunity to acquire direct and straightforward data for assessing classical growth models. For this study, we observe the growth trajectories of individual Ag nanoparticles in solution using in situ scanning transmission electron microscopy. For the first time, we provide experimental evidence of growth rates of Ag nanoparticles in the presence of Pt in solution that are significantly faster than predicted by Lifshitz-Slyozov-Wagner theory. We attribute these observed anomalous growth rates to the synergistic effects of the catalytic properties of Pt and the electron beam itself. Transiently reduced Pt atoms servemore » as active sites for Ag ions to grow, thereby playing a key role in controlling the growth kinetics. Electron beam illumination greatly increases the local concentration of free radicals, thereby strongly influencing particle growth rate and the resulting particle morphology. Through a systematic investigation, we demonstrate the feasibility of utilizing these synergistic effects for controlling the growth rates and particle morphologies at the nanoscale. Our findings not only expand the current scope of crystal growth theory, but may also lead to a broader scientific application of nanocrystal synthesis.« less

Visualizing electron dynamics in organic materials: Charge transport through molecules and angular resolved photoemission

NASA Astrophysics Data System (ADS)

Kümmel, Stephan

Being able to visualize the dynamics of electrons in organic materials is a fascinating perspective. Simulations based on time-dependent density functional theory allow to realize this hope, as they visualize the flow of charge through molecular structures in real-space and real-time. We here present results on two fundamental processes: Photoemission from organic semiconductor molecules and charge transport through molecular structures. In the first part we demonstrate that angular resolved photoemission intensities - from both theory and experiment - can often be interpreted as a visualization of molecular orbitals. However, counter-intuitive quantum-mechanical electron dynamics such as emission perpendicular to the direction of the electrical field can substantially alter the picture, adding surprising features to the molecular orbital interpretation. In a second study we calculate the flow of charge through conjugated molecules. The calculations show in real time how breaks in the conjugation can lead to a local buildup of charge and the formation of local electrical dipoles. These can interact with neighboring molecular chains. As a consequence, collections of ''molecular electrical wires'' can show distinctly different characteristics than ''classical electrical wires''. German Science Foundation GRK 1640.

Statistical mechanics in the context of special relativity. II.

PubMed

Kaniadakis, G

2005-09-01

The special relativity laws emerge as one-parameter (light speed) generalizations of the corresponding laws of classical physics. These generalizations, imposed by the Lorentz transformations, affect both the definition of the various physical observables (e.g., momentum, energy, etc.), as well as the mathematical apparatus of the theory. Here, following the general lines of [Phys. Rev. E 66, 056125 (2002)], we show that the Lorentz transformations impose also a proper one-parameter generalization of the classical Boltzmann-Gibbs-Shannon entropy. The obtained relativistic entropy permits us to construct a coherent and self-consistent relativistic statistical theory, preserving the main features of the ordinary statistical theory, which is recovered in the classical limit. The predicted distribution function is a one-parameter continuous deformation of the classical Maxwell-Boltzmann distribution and has a simple analytic form, showing power law tails in accordance with the experimental evidence. Furthermore, this statistical mechanics can be obtained as the stationary case of a generalized kinetic theory governed by an evolution equation obeying the H theorem and reproducing the Boltzmann equation of the ordinary kinetics in the classical limit.

Plasmonic gold nanoparticles modified titania nanotubes for antibacterial application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jinhua; Zhou, Huaijuan; Qian, Shi

Close-packed TiO{sub 2} nanotube arrays are prepared on metallic Ti surface by electrochemical anodization. Subsequently, by magnetron sputtering, Au nanoparticles are coated onto the top sidewall and tube inwall. The Au@TiO{sub 2} systems can effectively kill Staphylococcus aureus and Escherichia coli in darkness due to the existence of Au nanoparticles. On the basis of classical optical theories, the antibacterial mechanism is proposed from the perspective of localized surface plasmon resonance. Respiratory electrons of bacterial membrane transfer to Au nanoparticles and then to TiO{sub 2}, which makes bacteria steadily lose electrons until death. This work provides insights for the better understandingmore » and designing of noble metal nanoparticles-based plasmonic heterostructures for antibacterial application.« less

Full-potential multiple scattering theory with space-filling cells for bound and continuum states.

PubMed

Hatada, Keisuke; Hayakawa, Kuniko; Benfatto, Maurizio; Natoli, Calogero R

2010-05-12

We present a rigorous derivation of a real-space full-potential multiple scattering theory (FP-MST) that is free from the drawbacks that up to now have impaired its development (in particular the need to expand cell shape functions in spherical harmonics and rectangular matrices), valid both for continuum and bound states, under conditions for space partitioning that are not excessively restrictive and easily implemented. In this connection we give a new scheme to generate local basis functions for the truncated potential cells that is simple, fast, efficient, valid for any shape of the cell and reduces to the minimum the number of spherical harmonics in the expansion of the scattering wavefunction. The method also avoids the need for saturating 'internal sums' due to the re-expansion of the spherical Hankel functions around another point in space (usually another cell center). Thus this approach provides a straightforward extension of MST in the muffin-tin (MT) approximation, with only one truncation parameter given by the classical relation l(max) = kR(b), where k is the electron wavevector (either in the excited or ground state of the system under consideration) and R(b) is the radius of the bounding sphere of the scattering cell. Moreover, the scattering path operator of the theory can be found in terms of an absolutely convergent procedure in the l(max) --> ∞ limit. Consequently, this feature provides a firm ground for the use of FP-MST as a viable method for electronic structure calculations and makes possible the computation of x-ray spectroscopies, notably photo-electron diffraction, absorption and anomalous scattering among others, with the ease and versatility of the corresponding MT theory. Some numerical applications of the theory are presented, both for continuum and bound states.

Energy density and energy flow of surface waves in a strongly magnetized graphene

NASA Astrophysics Data System (ADS)

Moradi, Afshin

2018-01-01

General expressions for the energy density and energy flow of plasmonic waves in a two-dimensional massless electron gas (as a simple model of graphene) are obtained by means of the linearized magneto-hydrodynamic model and classical electromagnetic theory when a strong external magnetic field perpendicular to the system is present. Also, analytical expressions for the energy velocity, wave polarization, wave impedance, transverse and longitudinal field strength functions, and attenuation length of surface magneto-plasmon-polariton waves are derived, and numerical results are prepared.

Retinal Connectomics: Towards Complete, Accurate Networks

PubMed Central

Marc, Robert E.; Jones, Bryan W.; Watt, Carl B.; Anderson, James R.; Sigulinsky, Crystal; Lauritzen, Scott

2013-01-01

Connectomics is a strategy for mapping complex neural networks based on high-speed automated electron optical imaging, computational assembly of neural data volumes, web-based navigational tools to explore 1012–1015 byte (terabyte to petabyte) image volumes, and annotation and markup tools to convert images into rich networks with cellular metadata. These collections of network data and associated metadata, analyzed using tools from graph theory and classification theory, can be merged with classical systems theory, giving a more completely parameterized view of how biologic information processing systems are implemented in retina and brain. Networks have two separable features: topology and connection attributes. The first findings from connectomics strongly validate the idea that the topologies complete retinal networks are far more complex than the simple schematics that emerged from classical anatomy. In particular, connectomics has permitted an aggressive refactoring of the retinal inner plexiform layer, demonstrating that network function cannot be simply inferred from stratification; exposing the complex geometric rules for inserting different cells into a shared network; revealing unexpected bidirectional signaling pathways between mammalian rod and cone systems; documenting selective feedforward systems, novel candidate signaling architectures, new coupling motifs, and the highly complex architecture of the mammalian AII amacrine cell. This is but the beginning, as the underlying principles of connectomics are readily transferrable to non-neural cell complexes and provide new contexts for assessing intercellular communication. PMID:24016532

Leading-order classical Lagrangians for the nonminimal standard-model extension

NASA Astrophysics Data System (ADS)

Reis, J. A. A. S.; Schreck, M.

2018-03-01

In this paper, we derive the general leading-order classical Lagrangian covering all fermion operators of the nonminimal standard-model extension (SME). Such a Lagrangian is considered to be the point-particle analog of the effective field theory description of Lorentz violation that is provided by the SME. At leading order in Lorentz violation, the Lagrangian obtained satisfies the set of five nonlinear equations that govern the map from the field theory to the classical description. This result can be of use for phenomenological studies of classical bodies in gravitational fields.

Dispersion of electron Bernstein waves including weakly relativistic and electromagnetic effects. Part 2. Extraordinary modes

NASA Astrophysics Data System (ADS)

Robinson, P. A.

1987-06-01

Extraordinary solutions of the weakly relativistic, electromagnetic dispersion relation are investigated for waves propagating perpendicular to a uniform magnetic field in a Maxwellian plasma. As in a companion paper, which treated ordinary modes, weakly relativistic effects are found to modify dramatically the dispersion predicted by strictly non-relativistic ‘classical’ theory in the neighbourhood of harmonics of the cyclotron frequency Ωe. The infinite families of classical Gross-Bernstein and Dnestrovskii-Kostomarov modes are truncated to include only harmonics s satisfying s (ω2p mc2/4kB TΩ2e)⅓ and s (ωp/Ωe)⅔/8 respectively where ωp is the plasma frequency and T the temperature. All classical cut-offs and resonances are removed apart from the x- and z- mode cut-offs. The only coupling between large- and small-wave-vector modes is between the z mode and a Gross-Bernstein mode near the upper-hybrid frequency and between the x mode and the second Gross-Bernstein mode near 2Ωe. Dispersion of the weakly relativistic counterpart of the x mode departs only slightly from that predicted by cold plasma theory except near Ωe and 2Ωe.

Quasi-Static Analysis of Round LaRC THUNDER Actuators

NASA Technical Reports Server (NTRS)

Campbell, Joel F.

2007-01-01

An analytic approach is developed to predict the shape and displacement with voltage in the quasi-static limit of round LaRC Thunder Actuators. The problem is treated with classical lamination theory and Von Karman non-linear analysis. In the case of classical lamination theory exact analytic solutions are found. It is shown that classical lamination theory is insufficient to describe the physical situation for large actuators but is sufficient for very small actuators. Numerical results are presented for the non-linear analysis and compared with experimental measurements. Snap-through behavior, bifurcation, and stability are presented and discussed.

Quasi-Static Analysis of LaRC THUNDER Actuators

NASA Technical Reports Server (NTRS)

Campbell, Joel F.

2007-01-01

An analytic approach is developed to predict the shape and displacement with voltage in the quasi-static limit of LaRC Thunder Actuators. The problem is treated with classical lamination theory and Von Karman non-linear analysis. In the case of classical lamination theory exact analytic solutions are found. It is shown that classical lamination theory is insufficient to describe the physical situation for large actuators but is sufficient for very small actuators. Numerical results are presented for the non-linear analysis and compared with experimental measurements. Snap-through behavior, bifurcation, and stability are presented and discussed.

Navigating the grounded theory terrain. Part 2.

PubMed

Hunter, Andrew; Murphy, Kathy; Grealish, Annmarie; Casey, Dympna; Keady, John

2011-01-01

In this paper, the choice of classic grounded theory will be discussed and justified in the context of the first author's PhD research. The methodological discussion takes place within the context of PhD research entitled: Development of a stakeholder-led framework for a structured education programme that will prepare nurses and healthcare assistants to deliver a psychosocial intervention for people with dementia. There is a lack of research and limited understanding of the effect of psychosocial interventions on people with dementia. The first author thought classic grounded theory a suitable research methodology to investigate as it is held to be ideal for areas of research where there is little understanding of the social processes at work. The literature relating to the practical application of classic grounded theory is illustrated using examples relating to four key grounded theory components: Theory development: using constant comparison and memoing, Methodological rigour, Emergence of a core category, Inclusion of self and engagement with participants. Following discussion of the choice and application of classic grounded theory, this paper explores the need for researchers to visit and understand the various grounded theory options. This paper argues that researchers new to grounded theory must be familiar with and understand the various options. The researchers will then be able to apply the methodologies they choose consistently and critically. Doing so will allow them to develop theory rigorously and they will ultimately be able to better defend their final methodological destinations.

Mathematical model of the SH-3G helicopter

NASA Technical Reports Server (NTRS)

Phillips, J. D.

1982-01-01

A mathematical model of the Sikorsky SH-3G helicopter based on classical nonlinear, quasi-steady rotor theory was developed. The model was validated statically and dynamically by comparison with Navy flight-test data. The model incorporates ad hoc revisions which address the ideal assumptions of classical rotor theory and improve the static trim characteristics to provide a more realistic simulation, while retaining the simplicity of the classical model.

Geometric Algebra for Physicists

NASA Astrophysics Data System (ADS)

Doran, Chris; Lasenby, Anthony

2007-11-01

Preface; Notation; 1. Introduction; 2. Geometric algebra in two and three dimensions; 3. Classical mechanics; 4. Foundations of geometric algebra; 5. Relativity and spacetime; 6. Geometric calculus; 7. Classical electrodynamics; 8. Quantum theory and spinors; 9. Multiparticle states and quantum entanglement; 10. Geometry; 11. Further topics in calculus and group theory; 12. Lagrangian and Hamiltonian techniques; 13. Symmetry and gauge theory; 14. Gravitation; Bibliography; Index.

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mastromatteo, Michael; Jackson, Bret, E-mail: jackson@chem.umass.edu

Electronic structure methods based on density functional theory are used to construct a reaction path Hamiltonian for CH{sub 4} dissociation on the Ni(100) and Ni(111) surfaces. Both quantum and quasi-classical trajectory approaches are used to compute dissociative sticking probabilities, including all molecular degrees of freedom and the effects of lattice motion. Both approaches show a large enhancement in sticking when the incident molecule is vibrationally excited, and both can reproduce the mode specificity observed in experiments. However, the quasi-classical calculations significantly overestimate the ground state dissociative sticking at all energies, and the magnitude of the enhancement in sticking with vibrationalmore » excitation is much smaller than that computed using the quantum approach or observed in the experiments. The origin of this behavior is an unphysical flow of zero point energy from the nine normal vibrational modes into the reaction coordinate, giving large values for reaction at energies below the activation energy. Perturbative assumptions made in the quantum studies are shown to be accurate at all energies studied.« less

Car and Parrinello meet Green and Kubo: simulating atomic heat transport from equilibrium ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Baroni, Stefano

Modern simulation methods based on electronic-structure theory have long been deemed unfit to compute heat transport coefficients within the Green-Kubo formalism. This is so because the quantum-mechanical energy density from which the heat flux is derived is inherently ill defined, thus allegedly hampering the use of the Green-Kubo formula. While this objection would actually apply to classical systems as well, I will demonstrate that the thermal conductivity is indeed independent of the specific microscopic expression for the energy density and current from which it is derived. This fact results from a kind of gauge invariance stemming from energy conservation and extensivity, which I will illustrate numerically for a classical Lennard-Jones fluid. I will then introduce an expression for the adiabatic energy flux, derived within density-functional theory, that allows simulating atomic heat transport using equilibrium ab initio molecular dynamics. The resulting methodology is demonstrated by comparing results from ab-initio and classical molecular-dynamics simulations of a model liquid-Argon system, for which accurate inter-atomic potentials are derived by the force-matching method, and applied to compute the thermal conductivity of heavy water at ambient conditions. The problem of evaluating transport coefficients along with their accuracy from relatively short trajectories is finally addressed and discussed with a few representative examples. Partially funded by the European Union through the MaX Centre of Excellence (Grant No. 676598).

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Mulliken Hush elucidation of the encounter (precursor) complex in intermolecular electron transfer via self-exchange of tetracyanoethylene anion-radical

NASA Astrophysics Data System (ADS)

Rosokha, S. V.; Newton, M. D.; Head-Gordon, M.; Kochi, J. K.

2006-05-01

The paramagnetic [1:1] encounter complex (TCNE)2-rad is established as the important precursor in the kinetics and mechanism of electron-transfer for the self-exchange between tetracyanoethylene acceptor ( TCNE) and its radical-anion as the donor. Spectroscopic observation of the dimeric complex (TCNE)2-rad by its intervalence absorption band at the solvent-dependent wavelength of λIV ˜ 1500 nm facilitates the application of Mulliken-Hush theory which reveals the significant electronic interaction extant between the pair of cofacial TCNE moieties with the sizable coupling of HDA = 1000 cm -1. The transient existence of such an encounter complex provides the critical link in the electron-transfer kinetics by lowering the classical Marcus reorganization barrier by the amount of HDA in this strongly adiabatic system. Ab initio quantum-mechanical methods as applied to independent theoretical computations of both the reorganization energy ( λ) and the electronic coupling element ( HDA) confirm the essential correctness of the Mulliken-Hush formalism for fast electron transfer via strongly coupled donor/acceptor encounter complexes.

Estimating the electron energy distribution during ionospheric modification from spectrographic airglow measurements

NASA Astrophysics Data System (ADS)

Hysell, D. L.; Varney, R. H.; Vlasov, M. N.; Nossa, E.; Watkins, B.; Pedersen, T.; Huba, J. D.

2012-02-01

The electron energy distribution during an F region ionospheric modification experiment at the HAARP facility near Gakona, Alaska, is inferred from spectrographic airglow emission data. Emission lines at 630.0, 557.7, and 844.6 nm are considered along with the absence of detectable emissions at 427.8 nm. Estimating the electron energy distribution function from the airglow data is a problem in classical linear inverse theory. We describe an augmented version of the method of Backus and Gilbert which we use to invert the data. The method optimizes the model resolution, the precision of the mapping between the actual electron energy distribution and its estimate. Here, the method has also been augmented so as to limit the model prediction error. Model estimates of the suprathermal electron energy distribution versus energy and altitude are incorporated in the inverse problem formulation as representer functions. Our methodology indicates a heater-induced electron energy distribution with a broad peak near 5 eV that decreases approximately exponentially by 30 dB between 5-50 eV.

The Nature of Quantum Truth: Logic, Set Theory, & Mathematics in the Context of Quantum Theory

NASA Astrophysics Data System (ADS)

Frey, Kimberly

The purpose of this dissertation is to construct a radically new type of mathematics whose underlying logic differs from the ordinary classical logic used in standard mathematics, and which we feel may be more natural for applications in quantum mechanics. Specifically, we begin by constructing a first order quantum logic, the development of which closely parallels that of ordinary (classical) first order logic --- the essential differences are in the nature of the logical axioms, which, in our construction, are motivated by quantum theory. After showing that the axiomatic first order logic we develop is sound and complete (with respect to a particular class of models), this logic is then used as a foundation on which to build (axiomatic) mathematical systems --- and we refer to the resulting new mathematics as "quantum mathematics." As noted above, the hope is that this form of mathematics is more natural than classical mathematics for the description of quantum systems, and will enable us to address some foundational aspects of quantum theory which are still troublesome --- e.g. the measurement problem --- as well as possibly even inform our thinking about quantum gravity. After constructing the underlying logic, we investigate properties of several mathematical systems --- e.g. axiom systems for abstract algebras, group theory, linear algebra, etc. --- in the presence of this quantum logic. In the process, we demonstrate that the resulting quantum mathematical systems have some strange, but very interesting features, which indicates a richness in the structure of mathematics that is classically inaccessible. Moreover, some of these features do indeed suggest possible applications to foundational questions in quantum theory. We continue our investigation of quantum mathematics by constructing an axiomatic quantum set theory, which we show satisfies certain desirable criteria. Ultimately, we hope that such a set theory will lead to a foundation for quantum mathematics in a sense which parallels the foundational role of classical set theory in classical mathematics. One immediate application of the quantum set theory we develop is to provide a foundation on which to construct quantum natural numbers, which are the quantum analog of the classical counting numbers. It turns out that in a special class of models, there exists a 1-1 correspondence between the quantum natural numbers and bounded observables in quantum theory whose eigenvalues are (ordinary) natural numbers. This 1-1 correspondence is remarkably satisfying, and not only gives us great confidence in our quantum set theory, but indicates the naturalness of such models for quantum theory itself. We go on to develop a Peano-like arithmetic for these new "numbers," as well as consider some of its consequences. Finally, we conclude by summarizing our results, and discussing directions for future work.

Nucleation theory - Is replacement free energy needed?. [error analysis of capillary approximation

NASA Technical Reports Server (NTRS)

Doremus, R. H.

1982-01-01

It has been suggested that the classical theory of nucleation of liquid from its vapor as developed by Volmer and Weber (1926) needs modification with a factor referred to as the replacement free energy and that the capillary approximation underlying the classical theory is in error. Here, the classical nucleation equation is derived from fluctuation theory, Gibb's result for the reversible work to form a critical nucleus, and the rate of collision of gas molecules with a surface. The capillary approximation is not used in the derivation. The chemical potential of small drops is then considered, and it is shown that the capillary approximation can be derived from thermodynamic equations. The results show that no corrections to Volmer's equation are needed.

Effective model hierarchies for dynamic and static classical density functional theories

NASA Astrophysics Data System (ADS)

Majaniemi, S.; Provatas, N.; Nonomura, M.

2010-09-01

The origin and methodology of deriving effective model hierarchies are presented with applications to solidification of crystalline solids. In particular, it is discussed how the form of the equations of motion and the effective parameters on larger scales can be obtained from the more microscopic models. It will be shown that tying together the dynamic structure of the projection operator formalism with static classical density functional theories can lead to incomplete (mass) transport properties even though the linearized hydrodynamics on large scales is correctly reproduced. To facilitate a more natural way of binding together the dynamics of the macrovariables and classical density functional theory, a dynamic generalization of density functional theory based on the nonequilibrium generating functional is suggested.

Using extant literature in a grounded theory study: a personal account.

PubMed

Yarwood-Ross, Lee; Jack, Kirsten

2015-03-01

To provide a personal account of the factors in a doctoral study that led to the adoption of classic grounded theory principles relating to the use of literature. Novice researchers considering grounded theory methodology will become aware of the contentious issue of how and when extant literature should be incorporated into a study. The three main grounded theory approaches are classic, Straussian and constructivist, and the seminal texts provide conflicting beliefs surrounding the use of literature. A classic approach avoids a pre-study literature review to minimise preconceptions and emphasises the constant comparison method, while the Straussian and constructivist approaches focus more on the beneficial aspects of an initial literature review and researcher reflexivity. The debate also extends into the wider academic community, where no consensus exists. This is a methodological paper detailing the authors' engagement in the debate surrounding the role of the literature in a grounded theory study. In the authors' experience, researchers can best understand the use of literature in grounded theory through immersion in the seminal texts, engaging with wider academic literature, and examining their preconceptions of the substantive area. The authors concluded that classic grounded theory principles were appropriate in the context of their doctoral study. Novice researchers will have their own sets of circumstances when preparing their studies and should become aware of the different perspectives to make decisions that they can ultimately justify. This paper can be used by other novice researchers as an example of the decision-making process that led to delaying a pre-study literature review and identifies the resources used to write a research proposal when using a classic grounded theory approach.

The GaOH-HGaO potential energy hypersurface and the necessity of correlating the 3d electrons

NASA Astrophysics Data System (ADS)

Richards, Claude A., Jr.; Yamaguchi, Yukio; Kim, Seung-Joon; Schaefer, Henry F., III

1996-06-01

The ground state potential energy hypersurface of the GaOH-HGaO system has been investigated using high level ab initio molecular electronic structure theory. The geometries and physical properties of two equilibrium structures, one isomerization transition state and one inversion transition state were determined at the self-consistent field (SCF), configuration interaction with single and double excitations (CISD), coupled cluster with single and double excitations (CCSD), and CCSD with perturbative triple excitations [CCSD(T)] levels of theory with four sets of basis functions. It has been found that freezing the 3d electrons of the Ga atom in the correlation procedures is not appropriate for this system. For the energy difference ΔE (GaOH-HGaO) the freezing of the 3d electrons results in an error of 25 kcal/mol! The dipole moments, harmonic vibrational frequencies, and infrared (IR) intensities are predicted for the four stationary points. At the highest level of theory employed in this study, CCSD(T) using triple zeta plus double polarization with higher angular momentum and diffuse functions [TZ2P(f,d)+diff] basis set, the bent GaOH was found to be 41.9 kcal/mol more stable than the linear HGaO species; with the zero-point vibrational energy (ZPVE) correction, the energy separation becomes 40.4 kcal/mol. The classical barrier height for the exothermic isomerization (1,2 hydrogen shift) reaction HGaO→GaOH is determined to be 44.5 kcal/mol and the barrier height with the ZPVE correction 42.3 kcal/mol. The classical barrier to linearity for the bent GaOH molecule is determined to be 1.7 kcal/mol and the barrier height with the ZPVE correction to be 1.2 kcal/mol. The predicted dipole moments of GaOH and HGaO are 1.41 and 4.45 Debye, respectively. The effects of electron correlation reduce the dipole moment of HGaO by the sizable amount of 1.2 Debye. The two equilibrium species may be suitable for microwave spectroscopic investigation. Furthermore, they may also be detectable by IR techniques due to the relatively large intensities of their vibrational modes. The geometrical and energetic features are compared with those of the valence isoelectronic HXO-XOH systems, where X is a group IIIA atom and the HXO+-XOH+ systems, where X is a group IVA atom.

Time-dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deumens, E.; Diz, A.; Longo, R.

1994-07-01

An overview is presented of methods for time-dependent treatments of molecules as systems of electrons and nuclei. The theoretical details of these methods are reviewed and contrasted in the light of a recently developed time-dependent method called electron-nuclear dynamics. Electron-nuclear dynamics (END) is a formulation of the complete dynamics of electrons and nuclei of a molecular system that eliminates the necessity of constructing potential-energy surfaces. Because of its general formulation, it encompasses many aspects found in other formulations and can serve as a didactic device for clarifying many of the principles and approximations relevant in time-dependent treatments of molecular systems.more » The END equations are derived from the time-dependent variational principle applied to a chosen family of efficiently parametrized approximate state vectors. A detailed analysis of the END equations is given for the case of a single-determinantal state for the electrons and a classical treatment of the nuclei. The approach leads to a simple formulation of the fully nonlinear time-dependent Hartree-Fock theory including nuclear dynamics. The nonlinear END equations with the [ital ab] [ital initio] Coulomb Hamiltonian have been implemented at this level of theory in a computer program, ENDyne, and have been shown feasible for the study of small molecular systems. Implementation of the Austin Model 1 semiempirical Hamiltonian is discussed as a route to large molecular systems. The linearized END equations at this level of theory are shown to lead to the random-phase approximation for the coupled system of electrons and nuclei. The qualitative features of the general nonlinear solution are analyzed using the results of the linearized equations as a first approximation. Some specific applications of END are presented, and the comparison with experiment and other theoretical approaches is discussed.« less

Classical BV Theories on Manifolds with Boundary

NASA Astrophysics Data System (ADS)

Cattaneo, Alberto S.; Mnev, Pavel; Reshetikhin, Nicolai

2014-12-01

In this paper we extend the classical BV framework to gauge theories on spacetime manifolds with boundary. In particular, we connect the BV construction in the bulk with the BFV construction on the boundary and we develop its extension to strata of higher codimension in the case of manifolds with corners. We present several examples including electrodynamics, Yang-Mills theory and topological field theories coming from the AKSZ construction, in particular, the Chern-Simons theory, the BF theory, and the Poisson sigma model. This paper is the first step towards developing the perturbative quantization of such theories on manifolds with boundary in a way consistent with gluing.

Si nanowire growth on sapphire: Classical incubation, reverse reaction, and steady state supersaturation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shakthivel, Dhayalan; Rathkanthiwar, Shashwat; Raghavan, Srinivasan, E-mail: sraghavan@cense.iisc.ernet.in

2015-04-28

Si nanowire growth on sapphire substrates by the vapor-liquid-solid (VLS) method using Au catalyst particles has been studied. Sapphire was chosen as the substrate to ensure that the vapor phase is the only source of Si. Three hitherto unreported observations are described. First, an incubation period of 120–480 s, which is shown to be the incubation period as defined in classical nucleation theory, is reported. This incubation period permits the determination of a desolvation energy of Si from Au-Si alloys of 15 kT. Two, transmission electron microscopy studies of incubation, point to Si loss by reverse reaction as an important partmore » of the mechanism of Si nanowire growth by VLS. Three, calculations using these physico-chemical parameters determined from incubation and measured steady state growth rates of Si nanowires show that wire growth happens from a supersaturated catalyst droplet.« less

An Examination of the Flynn Effect in the National Intelligence Test in Estonia

ERIC Educational Resources Information Center

Shiu, William

2012-01-01

This study examined the Flynn Effect (FE; i.e., the rise in IQ scores over time) in Estonia from Scale B of the National Intelligence Test using both classical test theory (CTT) and item response theory (IRT) methods. Secondary data from two cohorts (1934, n = 890 and 2006, n = 913) of students were analyzed, using both classical test theory (CTT)…

Experimental and computational studies on stacking faults in zinc titanate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, W.; Ageh, V.; Mohseni, H.

Zinc titanate (ZnTiO{sub 3}) thin films grown by atomic layer deposition with ilmenite structure have recently been identified as an excellent solid lubricant, where low interfacial shear and friction are achieved due to intrafilm shear velocity accommodation in sliding contacts. In this Letter, high resolution transmission electron microscopy with electron diffraction revealed that extensive stacking faults are present on ZnTiO{sub 3} textured (104) planes. These growth stacking faults serve as a pathway for dislocations to glide parallel to the sliding direction and hence achieve low interfacial shear/friction. Generalized stacking fault energy plots also known as γ-surfaces were computed for themore » (104) surface of ZnTiO{sub 3} using energy minimization method with classical effective partial charge potential and verified by using density functional theory first principles calculations for stacking fault energies along certain directions. These two are in qualitative agreement but classical simulations generally overestimate the energies. In addition, the lowest energy path was determined to be along the [451{sup ¯}] direction and the most favorable glide system is (104) 〈451{sup ¯}〉 that is responsible for the experimentally observed sliding-induced ductility.« less

Solvent effects on the properties of hyperbranched polythiophenes.

PubMed

Torras, Juan; Zanuy, David; Aradilla, David; Alemán, Carlos

2016-09-21

The structural and electronic properties of all-thiophene dendrimers and dendrons in solution have been evaluated using very different theoretical approaches based on quantum mechanical (QM) and hybrid QM/molecular mechanics (MM) methodologies: (i) calculations on minimum energy conformations using an implicit solvation model in combination with density functional theory (DFT) or time-dependent DFT (TD-DFT) methods; (ii) hybrid QM/MM calculations, in which the solute and solvent molecules are represented at the DFT level as point charges, respectively, on snapshots extracted from classical molecular dynamics (MD) simulations using explicit solvent molecules, and (iii) QM/MM-MD trajectories in which the solute is described at the DFT or TD-DFT level and the explicit solvent molecules are represented using classical force-fields. Calculations have been performed in dichloromethane, tetrahydrofuran and dimethylformamide. A comparison of the results obtained using the different approaches with the available experimental data indicates that the incorporation of effects associated with both the conformational dynamics of the dendrimer and the explicit solvent molecules is strictly necessary to satisfactorily reproduce the properties of the investigated systems. Accordingly, QM/MM-MD simulations are able to capture such effects providing a reliable description of electronic properties-conformational flexibility relationships in all-Th dendrimers.

Current flow instability and nonlinear structures in dissipative two-fluid plasmas

NASA Astrophysics Data System (ADS)

Koshkarov, O.; Smolyakov, A. I.; Romadanov, I. V.; Chapurin, O.; Umansky, M. V.; Raitses, Y.; Kaganovich, I. D.

2018-01-01

The current flow in two-fluid plasma is inherently unstable if plasma components (e.g., electrons and ions) are in different collisionality regimes. A typical example is a partially magnetized E ×B plasma discharge supported by the energy released from the dissipation of the current in the direction of the applied electric field (perpendicular to the magnetic field). Ions are not magnetized so they respond to the fluctuations of the electric field ballistically on the inertial time scale. In contrast, the electron current in the direction of the applied electric field is dissipatively supported either by classical collisions or anomalous processes. The instability occurs due to a positive feedback between the electron and ion current coupled by the quasi-neutrality condition. The theory of this instability is further developed taking into account the electron inertia, finite Larmor radius and nonlinear effects. It is shown that this instability results in highly nonlinear quasi-coherent structures resembling breathing mode oscillations in Hall thrusters.

Bukhvostov-Lipatov model and quantum-classical duality

NASA Astrophysics Data System (ADS)

Bazhanov, Vladimir V.; Lukyanov, Sergei L.; Runov, Boris A.

2018-02-01

The Bukhvostov-Lipatov model is an exactly soluble model of two interacting Dirac fermions in 1 + 1 dimensions. The model describes weakly interacting instantons and anti-instantons in the O (3) non-linear sigma model. In our previous work [arxiv:arXiv:1607.04839] we have proposed an exact formula for the vacuum energy of the Bukhvostov-Lipatov model in terms of special solutions of the classical sinh-Gordon equation, which can be viewed as an example of a remarkable duality between integrable quantum field theories and integrable classical field theories in two dimensions. Here we present a complete derivation of this duality based on the classical inverse scattering transform method, traditional Bethe ansatz techniques and analytic theory of ordinary differential equations. In particular, we show that the Bethe ansatz equations defining the vacuum state of the quantum theory also define connection coefficients of an auxiliary linear problem for the classical sinh-Gordon equation. Moreover, we also present details of the derivation of the non-linear integral equations determining the vacuum energy and other spectral characteristics of the model in the case when the vacuum state is filled by 2-string solutions of the Bethe ansatz equations.

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

DOE PAGES

Zhan, Cheng; Lian, Cheng; Zhang, Yu; ...

2017-04-24

Supercapacitors such as electric double-layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double-layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte-Carlo (MC) methods. In recent years, combining first-principles and classical simulations to investigate the carbon-based EDLCs has shed light on the importance of quantum capacitance in graphene-like 2D systems. More recently, the development of joint density functional theorymore » (JDFT) enables self-consistent electronic-structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO 2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.« less

Lenard-Balescu calculations and classical molecular dynamics simulations of electrical and thermal conductivities of hydrogen plasmas

DOE PAGES

Whitley, Heather D.; Scullard, Christian R.; Benedict, Lorin X.; ...

2014-12-04

Here, we present a discussion of kinetic theory treatments of linear electrical and thermal transport in hydrogen plasmas, for a regime of interest to inertial confinement fusion applications. In order to assess the accuracy of one of the more involved of these approaches, classical Lenard-Balescu theory, we perform classical molecular dynamics simulations of hydrogen plasmas using 2-body quantum statistical potentials and compute both electrical and thermal conductivity from out particle trajectories using the Kubo approach. Our classical Lenard-Balescu results employing the identical statistical potentials agree well with the simulations.

Atomic Scale Imaging of Nucleation and Growth Trajectories of an Interfacial Bismuth Nanodroplet.

PubMed

Li, Yingxuan; Bunes, Benjamin R; Zang, Ling; Zhao, Jie; Li, Yan; Zhu, Yunqing; Wang, Chuanyi

2016-02-23

Because of the lack of experimental evidence, much confusion still exists on the nucleation and growth dynamics of a nanostructure, particularly of metal. The situation is even worse for nanodroplets because it is more difficult to induce the formation of a nanodroplet while imaging the dynamic process with atomic resolution. Here, taking advantage of an electron beam to induce the growth of Bi nanodroplets on a SrBi2Ta2O9 platelet under a high resolution transmission electron microscope (HRTEM), we directly observed the detailed growth pathways of Bi nanodroplets from the earliest stage of nucleation that were previously inaccessible. Atomic scale imaging reveals that the dynamics of nucleation involves a much more complex trajectory than previously predicted based on classical nucleation theory (CNT). The monatomic Bi layer was first formed in the nucleation process, which induced the formation of the prenucleated clusters. Following that, critical nuclei for the nanodroplets formed both directly from the addition of atoms to the prenucleated clusters by the classical growth process and indirectly through transformation of an intermediate liquid film based on the Stranski-Krastanov growth mode, in which the liquid film was induced by the self-assembly of the prenucleated clusters. Finally, the growth of the Bi nanodroplets advanced through the classical pathway and sudden droplet coalescence. This study allows us to visualize the critical steps in the nucleation process of an interfacial nanodroplet, which suggests a revision of the perspective of CNT.

Further Development of an Optimal Design Approach Applied to Axial Magnetic Bearings

NASA Technical Reports Server (NTRS)

Bloodgood, V. Dale, Jr.; Groom, Nelson J.; Britcher, Colin P.

2000-01-01

Classical design methods involved in magnetic bearings and magnetic suspension systems have always had their limitations. Because of this, the overall effectiveness of a design has always relied heavily on the skill and experience of the individual designer. This paper combines two approaches that have been developed to aid the accuracy and efficiency of magnetostatic design. The first approach integrates classical magnetic circuit theory with modern optimization theory to increase design efficiency. The second approach uses loss factors to increase the accuracy of classical magnetic circuit theory. As an example, an axial magnetic thrust bearing is designed for minimum power.

Ethical and Stylistic Implications in Delivering Conference Papers.

ERIC Educational Resources Information Center

Enos, Theresa

1986-01-01

Analyzes shortcomings of conference papers intended for the eye rather than the ear. Referring to classical oratory, speech act theory, and cognitive theory, recommends revising papers for oral presentation by using classical disposition; deductive rather than inductive argument; formulaic repetition of words and phrases; non-inverted clause…

Plasmon mass scale and quantum fluctuations of classical fields on a real time lattice

NASA Astrophysics Data System (ADS)

Kurkela, Aleksi; Lappi, Tuomas; Peuron, Jarkko

2018-03-01

Classical real-time lattice simulations play an important role in understanding non-equilibrium phenomena in gauge theories and are used in particular to model the prethermal evolution of heavy-ion collisions. Above the Debye scale the classical Yang-Mills (CYM) theory can be matched smoothly to kinetic theory. First we study the limits of the quasiparticle picture of the CYM fields by determining the plasmon mass of the system using 3 different methods. Then we argue that one needs a numerical calculation of a system of classical gauge fields and small linearized fluctuations, which correspond to quantum fluctuations, in a way that keeps the separation between the two manifest. We demonstrate and test an implementation of an algorithm with the linearized fluctuation showing that the linearization indeed works and that the Gauss's law is conserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nomura, Yasunori; Salzetta, Nico; Sanches, Fabio

We study the Hilbert space structure of classical spacetimes under the assumption that entanglement in holographic theories determines semiclassical geometry. We show that this simple assumption has profound implications; for example, a superposition of classical spacetimes may lead to another classical spacetime. Despite its unconventional nature, this picture admits the standard interpretation of superpositions of well-defined semiclassical spacetimes in the limit that the number of holographic degrees of freedom becomes large. We illustrate these ideas using a model for the holographic theory of cosmological spacetimes.

Classical theory of radiating strings

NASA Technical Reports Server (NTRS)

Copeland, Edmund J.; Haws, D.; Hindmarsh, M.

1990-01-01

The divergent part of the self force of a radiating string coupled to gravity, an antisymmetric tensor and a dilaton in four dimensions are calculated to first order in classical perturbation theory. While this divergence can be absorbed into a renormalization of the string tension, demanding that both it and the divergence in the energy momentum tensor vanish forces the string to have the couplings of compactified N = 1 D = 10 supergravity. In effect, supersymmetry cures the classical infinities.

Emergence of a classical Universe from quantum gravity and cosmology.

PubMed

Kiefer, Claus

2012-09-28

I describe how we can understand the classical appearance of our world from a universal quantum theory. The essential ingredient is the process of decoherence. I start with a general discussion in ordinary quantum theory and then turn to quantum gravity and quantum cosmology. There is a whole hierarchy of classicality from the global gravitational field to the fluctuations in the cosmic microwave background, which serve as the seeds for the structure in the Universe.

Potential of mean force for electrical conductivity of dense plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Starrett, C. E.

The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable uncertainty as to the best way to define this interaction potential so that it correctly includes the effects of ionic structure, screening by electrons and partial ionization. The current approximations lead to significantly different results with varying levels of agreement when compared to bench-mark calculations and experiments. Here, we present a new way to define this potential, drawing on ideas from classical fluid theory to define amore » potential of mean force. This new potential results in significantly improved agreement with experiments and bench-mark calculations, and includes all the aforementioned physics self-consistently.« less

Potential of mean force for electrical conductivity of dense plasmas

DOE PAGES

Starrett, C. E.

2017-09-28

The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable uncertainty as to the best way to define this interaction potential so that it correctly includes the effects of ionic structure, screening by electrons and partial ionization. The current approximations lead to significantly different results with varying levels of agreement when compared to bench-mark calculations and experiments. Here, we present a new way to define this potential, drawing on ideas from classical fluid theory to define amore » potential of mean force. This new potential results in significantly improved agreement with experiments and bench-mark calculations, and includes all the aforementioned physics self-consistently.« less

Effects of hydrostatic pressure on the thermoelectric properties of the ɛ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds: an ab initio study

NASA Astrophysics Data System (ADS)

Elsayed, H.; Olguín, D.; Cantarero, A.

2017-12-01

This work presents an ab initio study of the effects of hydrostatic pressure on the Seebeck coefficients and thermoelectric power factors of the ɛ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds. Our study is performed using the semi-classical Boltzmann theory and the rigid band approach. The electronic band structures of these materials are calculated using the full-potential linearized augmented plane-wave method. The obtained thermoelectric properties are discussed in terms of the results of the electronic structure calculations. As we will show, our calculated Seebeck coefficient values indicate that these materials are good alternatives to other well-studied thermoelectric systems.

Potential of mean force for electrical conductivity of dense plasmas

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2017-12-01

The electrical conductivity in dense plasmas can be calculated with the relaxation-time approximation provided that the interaction potential between the scattering electron and the ion is known. To date there has been considerable uncertainty as to the best way to define this interaction potential so that it correctly includes the effects of ionic structure, screening by electrons and partial ionization. Current approximations lead to significantly different results with varying levels of agreement when compared to bench-mark calculations and experiments. We present a new way to define this potential, drawing on ideas from classical fluid theory to define a potential of mean force. This new potential results in significantly improved agreement with experiments and bench-mark calculations, and includes all the aforementioned physics self-consistently.

Anisotropic Ripple Deformation in Phosphorene.

PubMed

Kou, Liangzhi; Ma, Yandong; Smith, Sean C; Chen, Changfeng

2015-05-07

Two-dimensional materials tend to become crumpled according to the Mermin-Wagner theorem, and the resulting ripple deformation may significantly influence electronic properties as observed in graphene and MoS2. Here, we unveil by first-principles calculations a new, highly anisotropic ripple pattern in phosphorene, a monolayer black phosphorus, where compression-induced ripple deformation occurs only along the zigzag direction in the strain range up to 10%, but not the armchair direction. This direction-selective ripple deformation mode in phosphorene stems from its puckered structure with coupled hinge-like bonding configurations and the resulting anisotropic Poisson ratio. We also construct an analytical model using classical elasticity theory for ripple deformation in phosphorene under arbitrary strain. The present results offer new insights into the mechanisms governing the structural and electronic properties of phosphorene crucial to its device applications.

Classical gluon and graviton radiation from the bi-adjoint scalar double copy

NASA Astrophysics Data System (ADS)

Goldberger, Walter D.; Prabhu, Siddharth G.; Thompson, Jedidiah O.

2017-09-01

We find double-copy relations between classical radiating solutions in Yang-Mills theory coupled to dynamical color charges and their counterparts in a cubic bi-adjoint scalar field theory which interacts linearly with particles carrying bi-adjoint charge. The particular color-to-kinematics replacements we employ are motivated by the Bern-Carrasco-Johansson double-copy correspondence for on-shell amplitudes in gauge and gravity theories. They are identical to those recently used to establish relations between classical radiating solutions in gauge theory and in dilaton gravity. Our explicit bi-adjoint solutions are constructed to second order in a perturbative expansion, and map under the double copy onto gauge theory solutions which involve at most cubic gluon self-interactions. If the correspondence is found to persist to higher orders in perturbation theory, our results suggest the possibility of calculating gravitational radiation from colliding compact objects, directly from a scalar field with vastly simpler (purely cubic) Feynman vertices.

Combinatorial Market Processing for Multilateral Coordination

DTIC Science & Technology

2005-09-01

8 In the classical auction theory literature, most of the attention is focused on one-sided, single-item auctions [86]. There is now a growing body of...Programming in Infinite-dimensional Spaces: Theory and Applications, Wiley, 1987. [3] K. J. Arrow, “An extension of the basic theorems of classical ...Commodities, Princeton University Press, 1969. [43] D. Friedman and J. Rust, The Double Auction Market: Institutions, Theories, and Evidence, Addison

Compressive strain induced enhancement in thermoelectric-power-factor in monolayer MoS2 nanosheet

NASA Astrophysics Data System (ADS)

Dimple; Jena, Nityasagar; De Sarkar, Abir

2017-06-01

Strain and temperature induced tunability in the thermoelectric properties in monolayer MoS2 (ML-MoS2) has been demonstrated using density functional theory coupled to semi-classical Boltzmann transport theory. Compressive strain, in general and uniaxial compressive strain (along the zig-zag direction), in particular, is found to be most effective in enhancing the thermoelectric power factor, owing to the higher electronic mobility and its sensitivity to lattice compression along this direction. Variation in the Seebeck coefficient and electronic band gap with strain is found to follow the Goldsmid-Sharp relation. n-type doping is found to raise the relaxation time-scaled thermoelectric power factor higher than p-type doping and this divide widens with increasing temperature. The relaxation time-scaled thermoelectric power factor in optimally n-doped ML-MoS2 is found to undergo maximal enhancement under the application of 3% uniaxial compressive strain along the zig-zag direction, when both the (direct) electronic band gap and the Seebeck coefficient reach their maximum, while the electron mobility drops down drastically from 73.08 to 44.15 cm2 V-1 s-1. Such strain sensitive thermoelectric responses in ML-MoS2 could open doorways for a variety of applications in emerging areas in 2D-thermoelectrics, such as on-chip thermoelectric power generation and waste thermal energy harvesting.

Robustness of the far-field response of nonlocal plasmonic ensembles.

PubMed

Tserkezis, Christos; Maack, Johan R; Liu, Zhaowei; Wubs, Martijn; Mortensen, N Asger

2016-06-22

Contrary to classical predictions, the optical response of few-nm plasmonic particles depends on particle size due to effects such as nonlocality and electron spill-out. Ensembles of such nanoparticles are therefore expected to exhibit a nonclassical inhomogeneous spectral broadening due to size distribution. For a normal distribution of free-electron nanoparticles, and within the simple nonlocal hydrodynamic Drude model, both the nonlocal blueshift and the plasmon linewidth are shown to be considerably affected by ensemble averaging. Size-variance effects tend however to conceal nonlocality to a lesser extent when the homogeneous size-dependent broadening of individual nanoparticles is taken into account, either through a local size-dependent damping model or through the Generalized Nonlocal Optical Response theory. The role of ensemble averaging is further explored in realistic distributions of isolated or weakly-interacting noble-metal nanoparticles, as encountered in experiments, while an analytical expression to evaluate the importance of inhomogeneous broadening through measurable quantities is developed. Our findings are independent of the specific nonclassical theory used, thus providing important insight into a large range of experiments on nanoscale and quantum plasmonics.

High thermoelectric performances of monolayer SnSe allotropes.

PubMed

Hu, Zi-Yu; Li, Kai-Yue; Lu, Yong; Huang, Yan; Shao, Xiao-Hong

2017-10-26

α-SnSe is one of the most promising thermoelectric materials with low thermal conductivity and a high power factor. Since the thermoelectric properties of a material have a strong dependence on its crystal structure, we study the energetic and thermoelectric properties of four new monolayer phases of SnSe (β, γ, δ and ε) together with α-SnSe using the ab initio density functional theory method. The calculated electronic structures show that all five phases are semiconductors with different band gaps. The α, β, γ, and δ phases have an indirect band gap with the hybridization of sp 2 orbitals, whereas the ε phase has a direct band with the hybridization of sp 3 orbitals. The thermoelectric transport properties and coefficients are obtained from the electronic structure using semi-classical Boltzmann theory, and the results indicate that the four new phases of SnSe (β, γ, δ and ε) all have better thermoelectric properties compared with the reported α phase. The predicted ZT value for the β-SnSe phase is 2.06 at 300 K, suggesting that it has great potential for novel thermoelectric applications.

Multiscale time-dependent density functional theory: Demonstration for plasmons.

PubMed

Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J

2017-08-07

Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

Theoretical study on the top- and enclosed-contacted single-layer MoS{sub 2} piezotronic transistors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Wei, E-mail: wliu@binn.cas.cn, E-mail: zlwang@gatech.edu; Zhou, Yongli; Zhang, Aihua

Recently, the piezotronic effect has been observed in two-dimensional single-layer MoS{sub 2} materials, which have potential applications in force and pressure triggered or controlled electronic devices, sensors, and human-machine interfaces. However, classical theory faces the difficulty in explaining the mechanism of the piezotronic effect for the top- and enclosed-contacted MoS{sub 2} transistors, since the piezoelectric charges are assumed to exist only at the edge of the MoS{sub 2} flake that is far from the electronic transport pathway. In the present study, we identify the piezoelectric charges at the MoS{sub 2}/metal-MoS{sub 2} interface by employing both the density functional theory andmore » finite element method simulations. This interface is on the transport pathway of both top- and enclosed-contacted MoS{sub 2} transistors, thus it is capable of controlling their transport properties. This study deepens the understanding of piezotronic effect and provides guidance for the design of two-dimensional piezotronic devices.« less

Radial Distribution Functions of Strongly Coupled Two-Temperature Plasmas

NASA Astrophysics Data System (ADS)

Shaffer, Nathaniel R.; Tiwari, Sanat Kumar; Baalrud, Scott D.

2017-10-01

We present tests of three theoretical models for the radial distribution functions (RDFs) in two-temperature strongly coupled plasmas. RDFs are useful in extending plasma thermodynamics and kinetic theory to strong coupling, but they are usually known only for thermal equilibrium or for approximate one-component model plasmas. Accurate two-component modeling is necessary to understand the impact of strong coupling on inter-species transport, e.g., ambipolar diffusion and electron-ion temperature relaxation. We demonstrate that the Seuferling-Vogel-Toeppfer (SVT) extension of the hypernetted chain equations not only gives accurate RDFs (as compared with classical molecular dynamics simulations), but also has a simple connection with the Yukawa OCP model. This connection gives a practical means to recover the structure of the electron background from knowledge of the ion-ion RDF alone. Using the model RDFs in Effective Potential Theory, we report the first predictions of inter-species transport coefficients of strongly coupled plasmas far from equilibrium. This work is supported by NSF Grant No. PHY-1453736, AFSOR Award No. FA9550-16-1-0221, and used XSEDE computational resources.

Electron beam cooling in intense focussed laser pulses

NASA Astrophysics Data System (ADS)

Yoffe, Samuel R.; Noble, Adam; Macleod, Alexander J.; Jaroszynski, Dino A.

2017-05-01

In the coming years, a new generation of high-power laser facilities (such as the Extreme Light Infrastructure) will become operational, for which it is important to understand how the interaction with intense laser pulses affects the bulk properties of relativistic electron bunches. At such high field intensities, we expect both radiation reaction and quantum effects to have a dominant role to play in determining the dynamics. The reduction in relative energy spread (beam cooling) at the expense of mean beam energy predicted by classical theories of radiation reaction has been shown to occur equally in the longitudinal and transverse directions, whereas this symmetry is broken when the theory is extended to approximate certain quantum effects. The reduction in longitudinal cooling suggests that the effects of radiation reaction could be better observed in measurements of the transverse distribution, which for real-world laser pulses motivates the investigation of the angular dependence of the interaction. Using a stochastic single-photon emission model with a (Gaussian beam) focussed pulse, we find strong angular dependence of the stochastic heating.

Theoretical study of the NMR chemical shift of Xe in supercritical condition.

PubMed

Lacerda, Evanildo G; Sauer, Stephan P A; Mikkelsen, Kurt V; Coutinho, Kaline; Canuto, Sylvio

2018-02-20

In this work we investigate the level of theory necessary for reproducing the non-linear variation of the 129 Xe nuclear magnetic resonance (NMR) chemical shift with the density of Xe in supercritical conditions. In detail we study how the 129 Xe chemical shift depends under supercritical conditions on electron correlation, relativistic and many-body effects. The latter are included using a sequential-QM/MM methodology, in which a classical MD simulation is performed first and the chemical shift is then obtained as an average of quantum calculations of 250 MD snapshots conformations carried out for Xe n clusters (n = 2 - 8 depending on the density). The analysis of the relativistic effects is made at the level of 4-component Hartree-Fock calculations (4c-HF) and electron correlation effects are considered using second order Møller-Plesset perturbation theory (MP2). To simplify the calculations of the relativistic and electron correlation effects we adopted an additive scheme, where the calculations on the Xe n clusters are carried out at the non-relativistic Hartree-Fock (HF) level, while electron correlation and relativistic corrections are added for all the pairs of Xe atoms in the clusters. Using this approach we obtain very good agreement with the experimental data, showing that the chemical shift of 129 Xe in supercritical conditions is very well described by cluster calculations at the HF level, with small contributions from relativistic and electron correlation effects.

Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

PubMed Central

Putz, Mihai V.

2009-01-01

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

PubMed

Putz, Mihai V

2009-11-10

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

Charge Transport in Metal Oxides: A Theoretical Study of Hematite α-Fe2O3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iordanova, Nellie I.; Dupuis, Michel; Rosso, Kevin M.

2005-04-08

Transport of conduction electrons and holes through the lattice of ??Fe2O3 (hematite) is modeled as a valence alternation of iron cations using ab initio electronic structure calculations and electron transfer theory. Experimental studies have shown that the conductivity along the (001) basal plane is four orders of magnitude larger than the conductivity along the [001] direction. In the context of the small polaron model, a cluster approach was used to compute quantities controlling the mobility of localized electrons and holes, i.e. the reorganization energy and the electronic coupling matrix element that enter Marcus? theory. The calculation of the electronic couplingmore » followed the Generalized Mulliken-Hush approach using the complete active space self-consistent field (CASSCF) method. Our findings demonstrate an approximately three orders of magnitude anisotropy in both electron and hole mobility between directions perpendicular and parallel to the c-axis, in good accord with experimental data. The anisotropy arises from the slowness of both electron and hole mobility across basal oxygen planes relative to that within iron bi-layers between basal oxygen planes. Interestingly, for elementary reaction steps along either of the directions considered, there is only approximately one order of magnitude difference in mobility between electrons and holes, in contrast to accepted classical arguments. Our findings indicate that the most important quantity underlying mobility differences is the electronic coupling, albeit the reorganization energy contributes as well. The large values computed for the electronic coupling suggest that charge transport reactions in hematite are adiabatic in nature. The electronic coupling is found to depend on both the superexchange interaction through the bridging oxygen atoms and the d-shell electron spin coupling within the Fe?Fe donor-acceptor pair, while the reorganization energy is essentially independent of the electron spin coupling.« less

Random walk in generalized quantum theory

NASA Astrophysics Data System (ADS)

Martin, Xavier; O'Connor, Denjoe; Sorkin, Rafael D.

2005-01-01

One can view quantum mechanics as a generalization of classical probability theory that provides for pairwise interference among alternatives. Adopting this perspective, we “quantize” the classical random walk by finding, subject to a certain condition of “strong positivity”, the most general Markovian, translationally invariant “decoherence functional” with nearest neighbor transitions.

Neo-classical theory of competition or Adam Smith's hand as mathematized ideology

NASA Astrophysics Data System (ADS)

McCauley, Joseph L.

2001-10-01

Orthodox economic theory (utility maximization, rational agents, efficient markets in equilibrium) is based on arbitrarily postulated, nonempiric notions. The disagreement between economic reality and a key feature of neo-classical economic theory was criticized empirically by Osborne. I show that the orthodox theory is internally self-inconsistent for the very reason suggested by Osborne: lack of invertibility of demand and supply as functions of price to obtain price as functions of supply and demand. The reason for the noninvertibililty arises from nonintegrable excess demand dynamics, a feature of their theory completely ignored by economists.

An Electron is the God Particle

NASA Astrophysics Data System (ADS)

Wolff, Milo

2001-04-01

Philosophers, Clifford, Mach, Einstein, Wyle, Dirac & Schroedinger, believed that only a wave structure of particles could satisfy experiment and fulfill reality. A quantum Wave Structure of Matter is described here. It predicts the natural laws more accurately and completely than classic laws. Einstein reasoned that the universe depends on particles which are "spherically, spatially extended in space." and "Hence a discrete material particle has no place as a fundamental concept in a field theory." Thus the discrete point particle was wrong. He deduced the true electron is primal because its force range is infinite. Now, it is found the electron's wave structure contains the laws of Nature that rule the universe. The electron plays the role of creator - the God particle. Electron structure is a pair of spherical outward/inward quantum waves, convergent to a center in 3D space. This wave pair creates a h/4pi quantum spin when the in-wave spherically rotates to become the out-wave. Both waves form a spinor satisfying the Dirac Equation. Thus, the universe is binary like a computer. Reference: http://members.tripod.com/mwolff

Nonlinear dissipative and dispersive electrostatic structures in unmagnetized relativistic electron-ion plasma with warm ions and trapped electrons

NASA Astrophysics Data System (ADS)

Masood, W.; Hamid, Naira; Ilyas, Iffat; Siddiq, M.

2017-06-01

In this paper, we have investigated electrostatic solitary and shock waves in an unmagnetized relativistic electron-ion (ei) plasma in the presence of warm ions and trapped electrons. In this regard, we have derived the trapped Korteweg-de Vries Burgers (TKdVB) equation using the small amplitude approximation method, which to the best of our knowledge has not been investigated in plasmas. Since the TKdVB equation involves fractional nonlinearity on account of trapped electrons, we have employed a smartly crafted extension of the tangent hyperbolic method and presented the solution of the TKdVB equation in this paper. The limiting cases of the TKdVB equation yield trapped Burgers (TB) and trapped Korteweg-de Vries (TKdV) equations. We have also presented the solutions of TB and TKdV equations. We have also explored how the plasma parameters affect the propagation characteristics of the nonlinear structures obtained for these modified nonlinear partial differential equations. We hope that the present work will open new vistas of research in the nonlinear plasma theory both in classical and quantum plasmas.

Measurement incompatibility and Schrödinger-Einstein-Podolsky-Rosen steering in a class of probabilistic theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Banik, Manik, E-mail: manik11ju@gmail.com

Steering is one of the most counter intuitive non-classical features of bipartite quantum system, first noticed by Schrödinger at the early days of quantum theory. On the other hand, measurement incompatibility is another non-classical feature of quantum theory, initially pointed out by Bohr. Recently, Quintino et al. [Phys. Rev. Lett. 113, 160402 (2014)] and Uola et al. [Phys. Rev. Lett. 113, 160403 (2014)] have investigated the relation between these two distinct non-classical features. They have shown that a set of measurements is not jointly measurable (i.e., incompatible) if and only if they can be used for demonstrating Schrödinger-Einstein-Podolsky-Rosen steering. Themore » concept of steering has been generalized for more general abstract tensor product theories rather than just Hilbert space quantum mechanics. In this article, we discuss that the notion of measurement incompatibility can be extended for general probability theories. Further, we show that the connection between steering and measurement incompatibility holds in a border class of tensor product theories rather than just quantum theory.« less

What is Quantum Mechanics? A Minimal Formulation

NASA Astrophysics Data System (ADS)

Friedberg, R.; Hohenberg, P. C.

2018-03-01

This paper presents a minimal formulation of nonrelativistic quantum mechanics, by which is meant a formulation which describes the theory in a succinct, self-contained, clear, unambiguous and of course correct manner. The bulk of the presentation is the so-called "microscopic theory", applicable to any closed system S of arbitrary size N, using concepts referring to S alone, without resort to external apparatus or external agents. An example of a similar minimal microscopic theory is the standard formulation of classical mechanics, which serves as the template for a minimal quantum theory. The only substantive assumption required is the replacement of the classical Euclidean phase space by Hilbert space in the quantum case, with the attendant all-important phenomenon of quantum incompatibility. Two fundamental theorems of Hilbert space, the Kochen-Specker-Bell theorem and Gleason's theorem, then lead inevitably to the well-known Born probability rule. For both classical and quantum mechanics, questions of physical implementation and experimental verification of the predictions of the theories are the domain of the macroscopic theory, which is argued to be a special case or application of the more general microscopic theory.

Theory of mind deficit in adult patients with congenital heart disease.

PubMed

Chiavarino, Claudia; Bianchino, Claudia; Brach-Prever, Silvia; Riggi, Chiara; Palumbo, Luigi; Bara, Bruno G; Bosco, Francesca M

2015-10-01

This article provides the first assessment of theory of mind, that is, the ability to reason about mental states, in adult patients with congenital heart disease. Patients with congenital heart disease and matched healthy controls were administered classical theory of mind tasks and a semi-structured interview which provides a multidimensional evaluation of theory of mind (Theory of Mind Assessment Scale). The patients with congenital heart disease performed worse than the controls on the Theory of Mind Assessment Scale, whereas they did as well as the control group on the classical theory-of-mind tasks. These findings provide the first evidence that adults with congenital heart disease may display specific impairments in theory of mind. © The Author(s) 2013.

One-electron propagation in Fermi, Pasta, Ulam disordered chains with Gaussian acoustic pulse pumping

NASA Astrophysics Data System (ADS)

Silva, L. D. Da; Dos Santos, J. L. L.; Ranciaro Neto, A.; Sales, M. O.; de Moura, F. A. B. F.

In this work, we consider a one-electron moving on a Fermi, Pasta, Ulam disordered chain under effect of electron-phonon interaction and a Gaussian acoustic pulse pumping. We describe electronic dynamics using quantum mechanics formalism and the nonlinear atomic vibrations using standard classical physics. Solving numerical equations related to coupled quantum/classical behavior of this system, we study electronic propagation properties. Our calculations suggest that the acoustic pumping associated with the electron-lattice interaction promote a sub-diffusive electronic dynamics.

Electrophoresis in strong electric fields.

PubMed

Barany, Sandor

2009-01-01

Two kinds of non-linear electrophoresis (ef) that can be detected in strong electric fields (several hundred V/cm) are considered. The first ("classical" non-linear ef) is due to the interaction of the outer field with field-induced ionic charges in the electric double layer (EDL) under conditions, when field-induced variations of electrolyte concentration remain to be small comparatively to its equilibrium value. According to the Shilov theory, the non-linear component of the electrophoretic velocity for dielectric particles is proportional to the cubic power of the applied field strength (cubic electrophoresis) and to the second power of the particles radius; it is independent of the zeta-potential but is determined by the surface conductivity of particles. The second one, the so-called "superfast electrophoresis" is connected with the interaction of a strong outer field with a secondary diffuse layer of counterions (space charge) that is induced outside the primary (classical) diffuse EDL by the external field itself because of concentration polarization. The Dukhin-Mishchuk theory of "superfast electrophoresis" predicts quadratic dependence of the electrophoretic velocity of unipolar (ionically or electronically) conducting particles on the external field gradient and linear dependence on the particle's size in strong electric fields. These are in sharp contrast to the laws of classical electrophoresis (no dependence of V(ef) on the particle's size and linear dependence on the electric field gradient). A new method to measure the ef velocity of particles in strong electric fields is developed that is based on separation of the effects of sedimentation and electrophoresis using videoimaging and a new flowcell and use of short electric pulses. To test the "classical" non-linear electrophoresis, we have measured the ef velocity of non-conducting polystyrene, aluminium-oxide and (semiconductor) graphite particles as well as Saccharomice cerevisiae yeast cells as a function of the electric field strength, particle size, electrolyte concentration and the adsorbed polymer amount. It has been shown that the electrophoretic velocity of the particles/cells increases with field strength linearly up to about 100 and 200 V/cm (for cells) without and with adsorbed polymers both in pure water and in electrolyte solutions. In line with the theoretical predictions, in stronger fields substantial non-linear effects were recorded (V(ef)~E(3)). The ef velocity of unipolar ion-type conducting (ion-exchanger particles and fibres), electron-type conducting (magnesium and Mg/Al alloy) and semiconductor particles (graphite, activated carbon, pyrite, molybdenite) increases significantly with the electric field (V(ef)~E(2)) and the particle's size but is almost independent of the ionic strength. These trends are inconsistent with Smoluchowski's equation for dielectric particles, but are consistent with the Dukhin-Mishchuk theory of superfast electrophoresis.

Electronic Transport Through Carbon Nanotubes: Effects of Structural Deformation and the Tube Chirality

NASA Technical Reports Server (NTRS)

Maiti, Amitesh; Svizhenko, Alexei; Anantram, M. P.; Biegel, Bryan (Technical Monitor)

2001-01-01

Atomistic simulations using a combination of classical force field and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.

The dance of molecules: new dynamical perspectives on highly excited molecular vibrations.

PubMed

Kellman, Michael E; Tyng, Vivian

2007-04-01

At low energies, molecular vibrational motion is described by the normal modes model. This model breaks down at higher energy, with strong coupling between normal modes and onset of chaotic dynamics. New anharmonic modes are born in bifurcations, or branchings of the normal modes. Knowledge of these new modes is obtained through the window of frequency-domain spectroscopy, using techniques of nonlinear classical dynamics. It may soon be possible to "watch" molecular rearrangement reactions spectroscopically. Connections are being made with reaction rate theories, condensed phase systems, and motions of electrons in quantum dots.

UO(2) Oxidative Corrosion by Nonclassical Diffusion.

PubMed

Stubbs, Joanne E; Chaka, Anne M; Ilton, Eugene S; Biwer, Craig A; Engelhard, Mark H; Bargar, John R; Eng, Peter J

2015-06-19

Using x-ray scattering, spectroscopy, and density-functional theory, we determine the structure of the oxidation front when a UO(2) (111) surface is exposed to oxygen at ambient conditions. In contrast to classical diffusion and previously reported bulk UO(2+x) structures, we find oxygen interstitials order into a nanoscale superlattice with three-layer periodicity and uranium in three oxidation states: IV, V, and VI. This oscillatory diffusion profile is driven by the nature of the electron transfer process, and has implications for understanding the initial stages of oxidative corrosion in materials at the atomistic level.

Classical Physics and the Bounds of Quantum Correlations.

PubMed

Frustaglia, Diego; Baltanás, José P; Velázquez-Ahumada, María C; Fernández-Prieto, Armando; Lujambio, Aintzane; Losada, Vicente; Freire, Manuel J; Cabello, Adán

2016-06-24

A unifying principle explaining the numerical bounds of quantum correlations remains elusive, despite the efforts devoted to identifying it. Here, we show that these bounds are indeed not exclusive to quantum theory: for any abstract correlation scenario with compatible measurements, models based on classical waves produce probability distributions indistinguishable from those of quantum theory and, therefore, share the same bounds. We demonstrate this finding by implementing classical microwaves that propagate along meter-size transmission-line circuits and reproduce the probabilities of three emblematic quantum experiments. Our results show that the "quantum" bounds would also occur in a classical universe without quanta. The implications of this observation are discussed.

Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111)

NASA Astrophysics Data System (ADS)

Nihill, Kevin J.; Hund, Zachary M.; Muzas, Alberto; Díaz, Cristina; del Cueto, Marcos; Frankcombe, Terry; Plymale, Noah T.; Lewis, Nathan S.; Martín, Fernando; Sibener, S. J.

2016-08-01

Fundamental details concerning the interaction between H2 and CH3-Si(111) have been elucidated by the combination of diffractive scattering experiments and electronic structure and scattering calculations. Rotationally inelastic diffraction (RID) of H2 and D2 from this model hydrocarbon-decorated semiconductor interface has been confirmed for the first time via both time-of-flight and diffraction measurements, with modest j = 0 → 2 RID intensities for H2 compared to the strong RID features observed for D2 over a large range of kinematic scattering conditions along two high-symmetry azimuthal directions. The Debye-Waller model was applied to the thermal attenuation of diffraction peaks, allowing for precise determination of the RID probabilities by accounting for incoherent motion of the CH3-Si(111) surface atoms. The probabilities of rotationally inelastic diffraction of H2 and D2 have been quantitatively evaluated as a function of beam energy and scattering angle, and have been compared with complementary electronic structure and scattering calculations to provide insight into the interaction potential between H2 (D2) and hence the surface charge density distribution. Specifically, a six-dimensional potential energy surface (PES), describing the electronic structure of the H2(D2)/CH3-Si(111) system, has been computed based on interpolation of density functional theory energies. Quantum and classical dynamics simulations have allowed for an assessment of the accuracy of the PES, and subsequently for identification of the features of the PES that serve as classical turning points. A close scrutiny of the PES reveals the highly anisotropic character of the interaction potential at these turning points. This combination of experiment and theory provides new and important details about the interaction of H2 with a hybrid organic-semiconductor interface, which can be used to further investigate energy flow in technologically relevant systems.

Open or closed? Dirac, Heisenberg, and the relation between classical and quantum mechanics

NASA Astrophysics Data System (ADS)

Bokulich, Alisa

2004-09-01

This paper describes a long-standing, though little known, debate between Dirac and Heisenberg over the nature of scientific methodology, theory change, and intertheoretic relations. Following Heisenberg's terminology, their disagreements can be summarized as a debate over whether the classical and quantum theories are "open" or "closed." A close examination of this debate sheds new light on the philosophical views of two of the great founders of quantum theory.

The role of a posteriori mathematics in physics

NASA Astrophysics Data System (ADS)

MacKinnon, Edward

2018-05-01

The calculus that co-evolved with classical mechanics relied on definitions of functions and differentials that accommodated physical intuitions. In the early nineteenth century mathematicians began the rigorous reformulation of calculus and eventually succeeded in putting almost all of mathematics on a set-theoretic foundation. Physicists traditionally ignore this rigorous mathematics. Physicists often rely on a posteriori math, a practice of using physical considerations to determine mathematical formulations. This is illustrated by examples from classical and quantum physics. A justification of such practice stems from a consideration of the role of phenomenological theories in classical physics and effective theories in contemporary physics. This relates to the larger question of how physical theories should be interpreted.

The Lack of Chemical Equilibrium does not Preclude the Use of the Classical Nucleation Theory in Circumstellar Outflows

NASA Technical Reports Server (NTRS)

Paquette, John A.; Nuth, Joseph A., III

2011-01-01

Classical nucleation theory has been used in models of dust nucleation in circumstellar outflows around oxygen-rich asymptotic giant branch stars. One objection to the application of classical nucleation theory (CNT) to astrophysical systems of this sort is that an equilibrium distribution of clusters (assumed by CNT) is unlikely to exist in such conditions due to a low collision rate of condensable species. A model of silicate grain nucleation and growth was modified to evaluate the effect of a nucleation flux orders of magnitUde below the equilibrium value. The results show that a lack of chemical equilibrium has only a small effect on the ultimate grain distribution.

S-Duality, Deconstruction and Confinement for a Marginal Deformation of N=4 SUSY Yang-Mills

NASA Astrophysics Data System (ADS)

Dorey, Nick

2004-08-01

We study an exactly marginal deformation of Script N = 4 SUSY Yang-Mills with gauge group U(N) using field theory and string theory methods. The classical theory has a Higgs branch for rational values of the deformation parameter. We argue that the quantum theory also has an S-dual confining branch which cannot be seen classically. The low-energy effective theory on these branches is a six-dimensional non-commutative gauge theory with sixteen supercharges. Confinement of magnetic and electric charges, on the Higgs and confining branches respectively, occurs due to the formation of BPS-saturated strings in the low energy theory. The results also suggest a new way of deconstructing Little String Theory as a large-N limit of a confining gauge theory in four dimensions.

High-pressure phase transitions - Examples of classical predictability

NASA Astrophysics Data System (ADS)

Celebonovic, Vladan

1992-09-01

The applicability of the Savic and Kasanin (1962-1967) classical theory of dense matter to laboratory experiments requiring estimates of high-pressure phase transitions was examined by determining phase transition pressures for a set of 19 chemical substances (including elements, hydrocarbons, metal oxides, and salts) for which experimental data were available. A comparison between experimental and transition points and those predicted by the Savic-Kasanin theory showed that the theory can be used for estimating values of transition pressures. The results also support conclusions obtained in previous astronomical applications of the Savic-Kasanin theory.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khrennikov, Andrei

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.

Self-trapping of a light particle in a dense fluid: Application of scaled density-functional theory to the decay of orthopositronium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reese, T.; Miller, B.N.

1990-11-15

The localization of a light particle (e.g., electron, positron, or positronium atom) in a fluid is known as self-trapping. In an earlier paper (B. N. Miller and T. L. Reese, Phys. Rev. A 39, 4735 (1989)) we showed that (1) the density-functional theories (DFT's) of self-trapping could be derived from a mesoscopic model that employs a quantum-mechanical description of the light particle and a classical description of the fluid, and (2) the application of scaling to the simplest variant of DFT results in a universal model for all fluids that obey the principle of corresponding states. In this paper wemore » apply the fully scaled theory to the pickoff annihilation of orthopositronium. Predictions of three different versions of the theory are compared with the experimental measurements of McNutt and Sharma on ethane (J. Chem. Phys. 68, 130 (1978)) and Tuomisaari, Rytsola, and Hautojarvi on argon (Phys. Lett. 112A, 279 (1988)). Best agreement is obtained from a model that incorporates transitions between localized and extended states.« less

Uniting the Spheres: Modern Feminist Theory and Classic Texts in AP English

ERIC Educational Resources Information Center

Drew, Simao J. A.; Bosnic, Brenda G.

2008-01-01

High school teachers Simao J. A. Drew and Brenda G. Bosnic help familiarize students with gender role analysis and feminist theory. Students examine classic literature and contemporary texts, considering characters' historical, literary, and social contexts while expanding their understanding of how patterns of identity and gender norms exist and…

Aesthetic Creativity: Insights from Classical Literary Theory on Creative Learning

ERIC Educational Resources Information Center

Hellstrom, Tomas Georg

2011-01-01

This paper addresses the subject of textual creativity by drawing on work done in classical literary theory and criticism, specifically new criticism, structuralism and early poststructuralism. The question of how readers and writers engage creatively with the text is closely related to educational concerns, though they are often thought of as…

Assessing the Performance of Classical Test Theory Item Discrimination Estimators in Monte Carlo Simulations

ERIC Educational Resources Information Center

Bazaldua, Diego A. Luna; Lee, Young-Sun; Keller, Bryan; Fellers, Lauren

2017-01-01

The performance of various classical test theory (CTT) item discrimination estimators has been compared in the literature using both empirical and simulated data, resulting in mixed results regarding the preference of some discrimination estimators over others. This study analyzes the performance of various item discrimination estimators in CTT:…

Louis Guttman's Contributions to Classical Test Theory

ERIC Educational Resources Information Center

Zimmerman, Donald W.; Williams, Richard H.; Zumbo, Bruno D.; Ross, Donald

2005-01-01

This article focuses on Louis Guttman's contributions to the classical theory of educational and psychological tests, one of the lesser known of his many contributions to quantitative methods in the social sciences. Guttman's work in this field provided a rigorous mathematical basis for ideas that, for many decades after Spearman's initial work,…

Generalization of the Activated Complex Theory of Reaction Rates. II. Classical Mechanical Treatment

DOE R&D Accomplishments Database

Marcus, R. A.

1964-01-01

In its usual classical form activated complex theory assumes a particular expression for the kinetic energy of the reacting system -- one associated with a rectilinear motion along the reaction coordinate. The derivation of the rate expression given in the present paper is based on the general kinetic energy expression.

An analytical theory of radio-wave scattering from meteoric ionization - I. Basic equation

NASA Astrophysics Data System (ADS)

Pecina, P.

2016-01-01

We have developed an analytical theory of radio-wave scattering from ionization of meteoric origin. It is based on an integro-differential equation for the polarization vector, P, inside the meteor trail, representing an analytical solution of the set of Maxwell equations, in combination with a generalized radar equation involving an integral of the trail volume electron density, Ne, and P represented by an auxiliary vector, Q, taken over the whole trail volume. During the derivation of the final formulae, the following assumptions were applied: transversal as well as longitudinal dimensions of the meteor trail are small compared with the distances of the relevant trail point to both the transmitter and receiver and the ratio of these distances to the wavelength of the wave emitted by the radar is very large, so that the stationary-phase method can be employed for evaluation of the relevant integrals. Further, it is shown that in the case of sufficiently low electron density, Ne, corresponding to the case of underdense trails, the classical McKinley's radar equation results as a special case of the general theory. The same also applies regarding the Fresnel characteristics. Our approach is also capable of yielding solutions to the problems of the formation of Fresnel characteristics on trails having any electron density, forward scattering and scattering on trails immersed in the magnetic field. However, we have also shown that the geomagnetic field can be removed from consideration, due to its low strength. The full solution of the above integro-differential equation, valid for any electron volume densities, has been left to subsequent works dealing with this particular problem, due to its complexity.

Analogy between electromagnetic potentials and wave-like dynamic variables with connections to quantum theory

NASA Astrophysics Data System (ADS)

Yang, Chen

2018-05-01

The transitions from classical theories to quantum theories have attracted many interests. This paper demonstrates the analogy between the electromagnetic potentials and wave-like dynamic variables with their connections to quantum theory for audiences at advanced undergraduate level and above. In the first part, the counterpart relations in the classical electrodynamics (e.g. gauge transform and Lorenz condition) and classical mechanics (e.g. Legendre transform and free particle condition) are presented. These relations lead to similar governing equations of the field variables and dynamic variables. The Lorenz gauge, scalar potential and vector potential manifest a one-to-one similarity to the action, Hamiltonian and momentum, respectively. In the second part, the connections between the classical pictures of electromagnetic field and particle to quantum picture are presented. By characterising the states of electromagnetic field and particle via their (corresponding) variables, their evolution pictures manifest the same algebraic structure (isomorphic). Subsequently, pictures of the electromagnetic field and particle are compared to the quantum picture and their interconnections are given. A brief summary of the obtained results are presented at the end of the paper.

Cooking strongly coupled plasmas

NASA Astrophysics Data System (ADS)

Clérouin, Jean

2015-09-01

We present the orbital-free method for dense plasmas which allows for efficient variable ionisation molecular dynamics. This approach is a literal application of density functional theory where the use of orbitals is bypassed by a semi-classical estimation of the electron kinetic energy through the Thomas-Fermi theory. Thanks to a coherent definition of ionisation, we evidence a particular regime in which the static structure no longer depends on the temperature: the Γ-plateau. With the help of the well-known Thomas-Fermi scaling laws, we derive the conditions required to obtain a plasma at a given value of the coupling parameter and deduce useful fits. Static and dynamical properties are predicted as well as a a simple equation of state valid on the Γ-plateau. We show that the one component plasma model can be helpful to describe the correlations in real systems.

Modeling thermal spike driven reactions at low temperature and application to zirconium carbide radiation damage

NASA Astrophysics Data System (ADS)

Ulmer, Christopher J.; Motta, Arthur T.

2017-11-01

The development of TEM-visible damage in materials under irradiation at cryogenic temperatures cannot be explained using classical rate theory modeling with thermally activated reactions since at low temperatures thermal reaction rates are too low. Although point defect mobility approaches zero at low temperature, the thermal spikes induced by displacement cascades enable some atom mobility as it cools. In this work a model is developed to calculate "athermal" reaction rates from the atomic mobility within the irradiation-induced thermal spikes, including both displacement cascades and electronic stopping. The athermal reaction rates are added to a simple rate theory cluster dynamics model to allow for the simulation of microstructure evolution during irradiation at cryogenic temperatures. The rate theory model is applied to in-situ irradiation of ZrC and compares well at cryogenic temperatures. The results show that the addition of the thermal spike model makes it possible to rationalize microstructure evolution in the low temperature regime.

Quantum-correlation breaking channels, quantum conditional probability and Perron-Frobenius theory

NASA Astrophysics Data System (ADS)

Chruściński, Dariusz

2013-03-01

Using the quantum analog of conditional probability and classical Bayes theorem we discuss some aspects of particular entanglement breaking channels: quantum-classical and classical-classical channels. Applying the quantum analog of Perron-Frobenius theorem we generalize the recent result of Korbicz et al. (2012) [8] on full and spectrum broadcasting from quantum-classical channels to arbitrary quantum channels.

Operator Formulation of Classical Mechanics.

ERIC Educational Resources Information Center

Cohn, Jack

1980-01-01

Discusses the construction of an operator formulation of classical mechanics which is directly concerned with wave packets in configuration space and is more similar to that of convential quantum theory than other extant operator formulations of classical mechanics. (Author/HM)

Epistemic View of Quantum States and Communication Complexity of Quantum Channels

NASA Astrophysics Data System (ADS)

Montina, Alberto

2012-09-01

The communication complexity of a quantum channel is the minimal amount of classical communication required for classically simulating a process of state preparation, transmission through the channel and subsequent measurement. It establishes a limit on the power of quantum communication in terms of classical resources. We show that classical simulations employing a finite amount of communication can be derived from a special class of hidden variable theories where quantum states represent statistical knowledge about the classical state and not an element of reality. This special class has attracted strong interest very recently. The communication cost of each derived simulation is given by the mutual information between the quantum state and the classical state of the parent hidden variable theory. Finally, we find that the communication complexity for single qubits is smaller than 1.28 bits. The previous known upper bound was 1.85 bits.

Extended theory of harmonic maps connects general relativity to chaos and quantum mechanism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ren, Gang; Duan, Yi-Shi

General relativity and quantum mechanism are two separate rules of modern physics explaining how nature works. Both theories are accurate, but the direct connection between two theories was not yet clarified. Recently, researchers blur the line between classical and quantum physics by connecting chaos and entanglement equation. Here in this paper, we showed the Duan's extended HM theory, which has the solution of the general relativity, can also have the solutions of the classic chaos equations and even the solution of Schrödinger equation in quantum physics, suggesting the extended theory of harmonic maps may act as a universal theory ofmore » physics.« less

Extended theory of harmonic maps connects general relativity to chaos and quantum mechanism

DOE PAGES

Ren, Gang; Duan, Yi-Shi

2017-07-20

General relativity and quantum mechanism are two separate rules of modern physics explaining how nature works. Both theories are accurate, but the direct connection between two theories was not yet clarified. Recently, researchers blur the line between classical and quantum physics by connecting chaos and entanglement equation. Here in this paper, we showed the Duan's extended HM theory, which has the solution of the general relativity, can also have the solutions of the classic chaos equations and even the solution of Schrödinger equation in quantum physics, suggesting the extended theory of harmonic maps may act as a universal theory ofmore » physics.« less

Computation in generalised probabilisitic theories

NASA Astrophysics Data System (ADS)

Lee, Ciarán M.; Barrett, Jonathan

2015-08-01

From the general difficulty of simulating quantum systems using classical systems, and in particular the existence of an efficient quantum algorithm for factoring, it is likely that quantum computation is intrinsically more powerful than classical computation. At present, the best upper bound known for the power of quantum computation is that {{BQP}}\\subseteq {{AWPP}}, where {{AWPP}} is a classical complexity class (known to be included in {{PP}}, hence {{PSPACE}}). This work investigates limits on computational power that are imposed by simple physical, or information theoretic, principles. To this end, we define a circuit-based model of computation in a class of operationally-defined theories more general than quantum theory, and ask: what is the minimal set of physical assumptions under which the above inclusions still hold? We show that given only an assumption of tomographic locality (roughly, that multipartite states and transformations can be characterized by local measurements), efficient computations are contained in {{AWPP}}. This inclusion still holds even without assuming a basic notion of causality (where the notion is, roughly, that probabilities for outcomes cannot depend on future measurement choices). Following Aaronson, we extend the computational model by allowing post-selection on measurement outcomes. Aaronson showed that the corresponding quantum complexity class, {{PostBQP}}, is equal to {{PP}}. Given only the assumption of tomographic locality, the inclusion in {{PP}} still holds for post-selected computation in general theories. Hence in a world with post-selection, quantum theory is optimal for computation in the space of all operational theories. We then consider whether one can obtain relativized complexity results for general theories. It is not obvious how to define a sensible notion of a computational oracle in the general framework that reduces to the standard notion in the quantum case. Nevertheless, it is possible to define computation relative to a ‘classical oracle’. Then, we show there exists a classical oracle relative to which efficient computation in any theory satisfying the causality assumption does not include {{NP}}.

Theory and applications of free-electron vortex states

NASA Astrophysics Data System (ADS)

Bliokh, K. Y.; Ivanov, I. P.; Guzzinati, G.; Clark, L.; Van Boxem, R.; Béché, A.; Juchtmans, R.; Alonso, M. A.; Schattschneider, P.; Nori, F.; Verbeeck, J.

2017-05-01

Both classical and quantum waves can form vortices : entities with helical phase fronts and circulating current densities. These features determine the intrinsic orbital angular momentum carried by localized vortex states. In the past 25 years, optical vortex beams have become an inherent part of modern optics, with many remarkable achievements and applications. In the past decade, it has been realized and demonstrated that such vortex beams or wavepackets can also appear in free electron waves, in particular, in electron microscopy. Interest in free-electron vortex states quickly spread over different areas of physics: from basic aspects of quantum mechanics, via applications for fine probing of matter (including individual atoms), to high-energy particle collision and radiation processes. Here we provide a comprehensive review of theoretical and experimental studies in this emerging field of research. We describe the main properties of electron vortex states, experimental achievements and possible applications within transmission electron microscopy, as well as the possible role of vortex electrons in relativistic and high-energy processes. We aim to provide a balanced description including a pedagogical introduction, solid theoretical basis, and a wide range of practical details. Special attention is paid to translating theoretical insights into suggestions for future experiments, in electron microscopy and beyond, in any situation where free electrons occur.

Quantum correlations and dynamics from classical random fields valued in complex Hilbert spaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khrennikov, Andrei

2010-08-15

One of the crucial differences between mathematical models of classical and quantum mechanics (QM) is the use of the tensor product of the state spaces of subsystems as the state space of the corresponding composite system. (To describe an ensemble of classical composite systems, one uses random variables taking values in the Cartesian product of the state spaces of subsystems.) We show that, nevertheless, it is possible to establish a natural correspondence between the classical and the quantum probabilistic descriptions of composite systems. Quantum averages for composite systems (including entangled) can be represented as averages with respect to classical randommore » fields. It is essentially what Albert Einstein dreamed of. QM is represented as classical statistical mechanics with infinite-dimensional phase space. While the mathematical construction is completely rigorous, its physical interpretation is a complicated problem. We present the basic physical interpretation of prequantum classical statistical field theory in Sec. II. However, this is only the first step toward real physical theory.« less

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling

DOE PAGES

Cotton, Stephen J.; Miller, William H.

2016-10-14

Previous work has shown how a symmetrical quasi-classical (SQC) windowing procedure can be used to quantize the initial and final electronic degrees of freedom in the Meyer-Miller (MM) classical vibronic (i.e, nuclear + electronic) Hamiltonian, and that the approach provides a very good description of electronically non-adiabatic processes within a standard classical molecular dynamics framework for a number of benchmark problems. This study explores application of the SQC/MM approach to the case of very weak non-adiabatic coupling between the electronic states, showing (as anticipated) how the standard SQC/MM approach used to date fails in this limit, and then devises amore » new SQC windowing scheme to deal with it. Finally, application of this new SQC model to a variety of realistic benchmark systems shows that the new model not only treats the weak coupling case extremely well, but it is also seen to describe the “normal” regime (of electronic transition probabilities ≳ 0.1) even more accurately than the previous “standard” model.« less

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cotton, Stephen J.; Miller, William H.

Previous work has shown how a symmetrical quasi-classical (SQC) windowing procedure can be used to quantize the initial and final electronic degrees of freedom in the Meyer-Miller (MM) classical vibronic (i.e, nuclear + electronic) Hamiltonian, and that the approach provides a very good description of electronically non-adiabatic processes within a standard classical molecular dynamics framework for a number of benchmark problems. This study explores application of the SQC/MM approach to the case of very weak non-adiabatic coupling between the electronic states, showing (as anticipated) how the standard SQC/MM approach used to date fails in this limit, and then devises amore » new SQC windowing scheme to deal with it. Finally, application of this new SQC model to a variety of realistic benchmark systems shows that the new model not only treats the weak coupling case extremely well, but it is also seen to describe the “normal” regime (of electronic transition probabilities ≳ 0.1) even more accurately than the previous “standard” model.« less

Rigorous theory of molecular orientational nonlinear optics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kwak, Chong Hoon, E-mail: chkwak@ynu.ac.kr; Kim, Gun Yeup

2015-01-15

Classical statistical mechanics of the molecular optics theory proposed by Buckingham [A. D. Buckingham and J. A. Pople, Proc. Phys. Soc. A 68, 905 (1955)] has been extended to describe the field induced molecular orientational polarization effects on nonlinear optics. In this paper, we present the generalized molecular orientational nonlinear optical processes (MONLO) through the calculation of the classical orientational averaging using the Boltzmann type time-averaged orientational interaction energy in the randomly oriented molecular system under the influence of applied electric fields. The focal points of the calculation are (1) the derivation of rigorous tensorial components of the effective molecularmore » hyperpolarizabilities, (2) the molecular orientational polarizations and the electronic polarizations including the well-known third-order dc polarization, dc electric field induced Kerr effect (dc Kerr effect), optical Kerr effect (OKE), dc electric field induced second harmonic generation (EFISH), degenerate four wave mixing (DFWM) and third harmonic generation (THG). We also present some of the new predictive MONLO processes. For second-order MONLO, second-order optical rectification (SOR), Pockels effect and difference frequency generation (DFG) are described in terms of the anisotropic coefficients of first hyperpolarizability. And, for third-order MONLO, third-order optical rectification (TOR), dc electric field induced difference frequency generation (EFIDFG) and pump-probe transmission are presented.« less

Opening Switch Research on a Plasma Focus VI.

DTIC Science & Technology

1988-02-26

Sausage Instability in the Plasma Focus In this section the classical Kruskal- Schwarzschild 3 theory for the sausage mode is applied to the pinch phase...on 1) the shape of the pinch, 2) axial flow of plasma, and 3) self-generated magnetic fields are also presented. The Kruskal- Schwarzschild Theory The...classical mhd theory for the m=O mode in a plasma supported by a magnetic field against gravity; this is the well-known Kruskal- Schwarzschild

Nanoscale Capillary Flows in Alumina: Testing the Limits of Classical Theory.

PubMed

Lei, Wenwen; McKenzie, David R

2016-07-21

Anodic aluminum oxide (AAO) membranes have well-formed cylindrical channels, as small as 10 nm in diameter, in a close packed hexagonal array. The channels in AAO membranes simulate very small leaks that may be present for example in an aluminum oxide device encapsulation. The 10 nm alumina channel is the smallest that has been studied to date for its moisture flow properties and provides a stringent test of classical capillary theory. We measure the rate at which moisture penetrates channels with diameters in the range of 10 to 120 nm with moist air present at 1 atm on one side and dry air at the same total pressure on the other. We extend classical theory for water leak rates at high humidities by allowing for variable meniscus curvature at the entrance and show that the extended theory explains why the flow increases greatly when capillary filling occurs and enables the contact angle to be determined. At low humidities our measurements for air-filled channels agree well with theory for the interdiffusive flow of water vapor in air. The flow rate of water-filled channels is one order of magnitude less than expected from classical capillary filling theory and is coincidentally equal to the helium flow rate, validating the use of helium leak testing for evaluating moisture flows in aluminum oxide leaks.

High-order harmonic generation from highly excited states in acetylene

NASA Astrophysics Data System (ADS)

Mulholland, Peter; Dundas, Daniel

2018-04-01

High-order harmonic generation (HHG) from aligned acetylene molecules interacting with mid infra-red (IR), linearly polarized laser pulses is studied theoretically using a mixed quantum-classical approach in which the electrons are described using time-dependent density-functional theory while the ions are treated classically. We find that for molecules aligned perpendicular to the laser polarization axis, HHG arises from the highest-occupied molecular orbital (HOMO), while for molecules aligned along the laser polarization axis, HHG is dominated by the HOMO-1. In the parallel orientation we observe a double plateau with an inner plateau that is produced by ionization from and recombination back to an autoionizing state. Two pieces of evidence support this idea. First, by choosing a suitably tuned vacuum ultraviolet pump pulse that directly excites the autoionizing state we observe a dramatic enhancement of all harmonics in the inner plateau. Second, in certain circumstances, the position of the inner plateau cutoff does not agree with the classical three-step model. We show that this discrepancy can be understood in terms of a minimum in the dipole recombination matrix element from the continuum to the autoionizing state.

Ion energy balance in enhanced-confinement reversed-field pinch plasmas

NASA Astrophysics Data System (ADS)

Xing, Z. A.; Nornberg, M. D.; Boguski, J.; Craig, D.; den Hartog, D. J.; McCollam, K.

2017-10-01

Testing the applicability of collisional ion transport theory using tearing suppressed RFP plasma in MST achieved through Pulsed Poloidal Current Drive (PPCD), we find that the ion temperature dynamics in the core to be well-predicted by classical and collisional terms. Prior work demonstrated that impurity ion particle transport in PPCD plasmas is classical. Neoclassical effects on ions in the RFP are small and the stochastic transport is greatly suppressed during PPCD. Recent neutral modelling with DEGAS2 suggests higher core neutral temperatures than expected due to the preferential penetration of higher temperature neutrals generated by charge exchange. Further, investigations through equilibrium reconstruction point to the existence of an inward pinch flow associated with ExB drift. The heat balance model pulls together a wide range of diagnostic data to forward model Ti evolution in PPCD, which is then compared to charge exchange spectroscopy measurements of Ti. Ion power balance is mostly driven by classical effects including compressional heating, electron collisional heating, and charge exchange transport. This understanding provides a good baseline for investigations of anomalous heating in plasmas with tearing mode activity. This work is supported by US DOE.

Electron Stark Broadening Database for Atomic N, O, and C Lines

NASA Technical Reports Server (NTRS)

Liu, Yen; Yao, Winifred M.; Wray, Alan A.; Carbon, Duane F.

2012-01-01

A database for efficiently computing the electron Stark broadening line widths for atomic N, O, and C lines is constructed. The line width is expressed in terms of the electron number density and electronatom scattering cross sections based on the Baranger impact theory. The state-to-state cross sections are computed using the semiclassical approximation, in which the atom is treated quantum mechanically whereas the motion of the free electron follows a classical trajectory. These state-to-state cross sections are calculated based on newly compiled line lists. Each atomic line list consists of a careful merger of NIST, Vanderbilt, and TOPbase line datasets from wavelength 50 nm to 50 micrometers covering the VUV to IR spectral regions. There are over 10,000 lines in each atomic line list. The widths for each line are computed at 13 electron temperatures between 1,000 K 50,000 K. A linear least squares method using a four-term fractional power series is then employed to obtain an analytical fit for each line-width variation as a function of the electron temperature. The maximum L2 error of the analytic fits for all lines in our line lists is about 5%.

Hamilton-Jacobi theory in multisymplectic classical field theories

NASA Astrophysics Data System (ADS)

de León, Manuel; Prieto-Martínez, Pedro Daniel; Román-Roy, Narciso; Vilariño, Silvia

2017-09-01

The geometric framework for the Hamilton-Jacobi theory developed in the studies of Cariñena et al. [Int. J. Geom. Methods Mod. Phys. 3(7), 1417-1458 (2006)], Cariñena et al. [Int. J. Geom. Methods Mod. Phys. 13(2), 1650017 (2015)], and de León et al. [Variations, Geometry and Physics (Nova Science Publishers, New York, 2009)] is extended for multisymplectic first-order classical field theories. The Hamilton-Jacobi problem is stated for the Lagrangian and the Hamiltonian formalisms of these theories as a particular case of a more general problem, and the classical Hamilton-Jacobi equation for field theories is recovered from this geometrical setting. Particular and complete solutions to these problems are defined and characterized in several equivalent ways in both formalisms, and the equivalence between them is proved. The use of distributions in jet bundles that represent the solutions to the field equations is the fundamental tool in this formulation. Some examples are analyzed and, in particular, the Hamilton-Jacobi equation for non-autonomous mechanical systems is obtained as a special case of our results.

A comparative study of different methods for calculating electronic transition rates

NASA Astrophysics Data System (ADS)

Kananenka, Alexei A.; Sun, Xiang; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

2018-03-01

We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi's golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi's golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Our results suggest that the nonequilibrium Fermi's golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

Properties of the Boltzmann equation in the classical approximation

DOE PAGES

Epelbaum, Thomas; Gelis, François; Tanji, Naoto; ...

2014-12-30

We examine the Boltzmann equation with elastic point-like scalar interactions in two different versions of the the classical approximation. Although solving numerically the Boltzmann equation with the unapproximated collision term poses no problem, this allows one to study the effect of the ultraviolet cutoff in these approximations. This cutoff dependence in the classical approximations of the Boltzmann equation is closely related to the non-renormalizability of the classical statistical approximation of the underlying quantum field theory. The kinetic theory setup that we consider here allows one to study in a much simpler way the dependence on the ultraviolet cutoff, since onemore » has also access to the non-approximated result for comparison.« less

Electrons in strong electromagnetic fields: spin effects and radiation reaction (Conference Presentation)

NASA Astrophysics Data System (ADS)

Bauke, Heiko; Wen, Meng; Keitel, Christoph H.

2017-05-01

Various different classical models of electrons including their spin degree of freedom are commonly applied to describe the coupled dynamics of relativistic electron motion and spin precession in strong electromagnetic fields. The spin dynamics is usually governed by the Thomas-Bargmann-Michel-Telegdi equation [1, 2] in these models, while the electron's orbital motion follows the (modified) Lorentz force and a spin-dependent Stern-Gerlach force. Various classical models can lead to different or even contradicting predictions how the spin degree of freedom modifies the electron's orbital motion when the electron moves in strong electromagnetic fields. This discrepancy is rooted in the model-specific energy dependency of the spin induced relativistic Stern-Gerlach force acting on the electron. The Frenkel model [3, 4] and the classical Foldy-Wouthuysen model 5 are compared exemplarily against each other and against the quantum mechanical Dirac equation in order to identify parameter regimes where these classical models make different predictions [6, 7]. Our theoretical results allow for experimental tests of these models. In the setup of the longitudinal Stern-Gerlach effect, the Frenkel model and classical Foldy-Wouthuysen model lead in the relativistic limit to qualitatively different spin effects on the electron trajectory. Furthermore, it is demonstrated that in tightly focused beams in the near infrared the effect of the Stern-Gerlach force of the Frenkel model becomes sufficiently large to be potentially detectable in an experiment. Among the classical spin models, the Frenkel model is certainly prominent for its long history and its wide application. Our results, however, suggest that the classical Foldy-Wouthuysen model is superior as it is qualitatively in better agreement with the quantum mechanical Dirac equation. In ultra strong laser setups at parameter regimes where effects of the Stern-Gerlach force become relevant also radiation reaction effects are expected to set in. We incorporate radiation reaction classically via the Landau-Lifshitz equation and demonstrate that although radiation reaction effects can have a significant effect on the electron trajectory, the Frenkel model and the classical Foldy-Wouthuysen model remain distinguishable also if radiation reaction effects are taken into account. Our calculations are also suitable to verify the Landau-Lifshitz equation for the radiation reaction of electrons and other spin one-half particles. 1. Thomas, L. H., "I. The kinematics of an electron with an axis," The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 3(13), 1-22 (1927). 2. Bargmann, V., Michel, L., and Telegdi, V. L., "Precession of the polarization of particles moving in a homogeneous electromagnetic field," Phys. Rev. Lett. 2(10), 435-436 (1959). 3. Frenkel, J., "Die Elektrodynamik des rotierenden Elektrons," Z. Phys. 37(4-5), 243-262 (1926). 4. Frenkel, J., "Spinning electrons," Nature (London) 117(2949), 653-654 (1926). 5. Silenko, A. J., "Foldy-Wouthyusen transformation and semiclassical limit for relativistic particles in strong external fields," Phys. Rev. A 77(1), 012116 (2008). 6. Wen, M., Bauke, H., and Keitel, C. H., "Identifying the Stern-Gerlach force of classical electron dynamics," Sci. Rep. 6, 31624 (2016). 7. Wen, M., Keitel, C. H., and Bauke, H., "Spin one-half particles in strong electromagnetic fields: spin effects and radiation reaction," arXiv:1610.08951 (2016).

Experimental Observation of Two Features Unexpected from the Classical Theories of Rubber Elasticity

NASA Astrophysics Data System (ADS)

Nishi, Kengo; Fujii, Kenta; Chung, Ung-il; Shibayama, Mitsuhiro; Sakai, Takamasa

2017-12-01

Although the elastic modulus of a Gaussian chain network is thought to be successfully described by classical theories of rubber elasticity, such as the affine and phantom models, verification experiments are largely lacking owing to difficulties in precisely controlling of the network structure. We prepared well-defined model polymer networks experimentally, and measured the elastic modulus G for a broad range of polymer concentrations and connectivity probabilities, p . In our experiment, we observed two features that were distinct from those predicted by classical theories. First, we observed the critical behavior G ˜|p -pc|1.95 near the sol-gel transition. This scaling law is different from the prediction of classical theories, but can be explained by analogy between the electric conductivity of resistor networks and the elasticity of polymer networks. Here, pc is the sol-gel transition point. Furthermore, we found that the experimental G -p relations in the region above C* did not follow the affine or phantom theories. Instead, all the G /G0-p curves fell onto a single master curve when G was normalized by the elastic modulus at p =1 , G0. We show that the effective medium approximation for Gaussian chain networks explains this master curve.

Classical, Generalizability, and Multifaceted Rasch Detection of Interrater Variability in Large, Sparse Data Sets.

ERIC Educational Resources Information Center

MacMillan, Peter D.

2000-01-01

Compared classical test theory (CTT), generalizability theory (GT), and multifaceted Rasch model (MFRM) approaches to detecting and correcting for rater variability using responses of 4,930 high school students graded by 3 raters on 9 scales. The MFRM approach identified far more raters as different than did the CTT analysis. GT and Rasch…

Marshaling Resources: A Classic Grounded Theory Study of Online Learners

ERIC Educational Resources Information Center

Yalof, Barbara

2012-01-01

Students who enroll in online courses comprise one quarter of an increasingly diverse student body in higher education today. Yet, it is not uncommon for an online program to lose over 50% of its enrolled students prior to graduation. This study used a classic grounded theory qualitative methodology to investigate the persistent problem of…

The Integration of Gender into the Teaching of Classical Social Theory: Help from "The Handmaid's Tale."

ERIC Educational Resources Information Center

Gotsch-Thomson, Susan

1990-01-01

Describes how gender is integrated into a classical social theory course by including a female theorist in the reading assignments and using "The Handmaid's Tale" by Margaret Atwood as the basis for class discussion. Reviews the course objectives and readings; describes the process of the class discussions; and provides student…

The Development of Bayesian Theory and Its Applications in Business and Bioinformatics

NASA Astrophysics Data System (ADS)

Zhang, Yifei

2018-03-01

Bayesian Theory originated from an Essay of a British mathematician named Thomas Bayes in 1763, and after its development in 20th century, Bayesian Statistics has been taking a significant part in statistical study of all fields. Due to the recent breakthrough of high-dimensional integral, Bayesian Statistics has been improved and perfected, and now it can be used to solve problems that Classical Statistics failed to solve. This paper summarizes Bayesian Statistics’ history, concepts and applications, which are illustrated in five parts: the history of Bayesian Statistics, the weakness of Classical Statistics, Bayesian Theory and its development and applications. The first two parts make a comparison between Bayesian Statistics and Classical Statistics in a macroscopic aspect. And the last three parts focus on Bayesian Theory in specific -- from introducing some particular Bayesian Statistics’ concepts to listing their development and finally their applications.

Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

NASA Astrophysics Data System (ADS)

Plötz, Per-Arno; Megow, Jörg; Niehaus, Thomas; Kühn, Oliver

2017-02-01

Effects of thermal fluctuations on the electronic excitation energies and intermonomeric Coulomb couplings are investigated for a perylene-tetracarboxylic-diimide crystal. To this end, time dependent density functional theory based tight binding (TD-DFTB) in the linear response formulation is used in combination with electronic ground state classical molecular dynamics. As a result, a parametrized Frenkel exciton Hamiltonian is obtained, with the effect of exciton-vibrational coupling being described by spectral densities. Employing dynamically defined normal modes, these spectral densities are analyzed in great detail, thus providing insight into the effect of specific intramolecular motions on excitation energies and Coulomb couplings. This distinguishes the present method from approaches using fixed transition densities. The efficiency by which intramolecular contributions to the spectral density can be calculated is a clear advantage of this method as compared with standard TD-DFT.

Breaking Symmetry in Time-Dependent Electronic Structure Theory to Describe Spectroscopic Properties of Non-Collinear and Chiral Molecules

NASA Astrophysics Data System (ADS)

Goings, Joshua James

Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry time-dependent electronic structure theory in order to capture the flexibility required to describe non-equilibrium spin dynamics, as well as electron dynamics for chiroptical properties and vibrational effects. In the first half, we begin by discussing the generalization of self-consistent field methods to the so-called two-component structure in order to capture non-collinear spin states. This means that individual electrons are allowed to take a superposition of spin-1/2 projection states, instead of being constrained to either spin-up or spin-down. The system is no longer a spin eigenfunction, and is known a a spin-symmetry broken wave function. This flexibility to break spin symmetry may lead to variational instabilities in the approximate wave function, and we discuss how these may be overcome. With a stable non-collinear wave function in hand, we then discuss how to obtain electronic excited states from the non-collinear reference, along with associated challenges in their physical interpretation. Finally, we extend the two-component methods to relativistic Hamiltonians, which is the proper setting for describing spin-orbit driven phenomena. We describe the first implementation of the explicit time propagation of relativistic two-component methods and how this may be used to capture spin-forbidden states in electronic absorption spectra. In the second half, we describe the extension of explicitly time-propagated wave functions to the simulation of chiroptical properties, namely circular dichroism (CD) spectra of chiral molecules. Natural circular dichroism, that is, CD in the absence of magnetic fields, originates in the broken parity symmetry of chiral molecules. This proves to be an efficient method for computing circular dichroism spectra for high density-of-states chiral molecules. Next, we explore the impact of allowing nuclear motion on electronic absorption spectra within the context of mixed quantum-classical dynamics. We show that nuclear motion modulates the electronic response, and this gives rise to infrared absorption as well as Raman scattering phenomena in the computed dynamic polarizability. Finally, we explore the accuracy of several perturbative approximations to the equation-of-motion coupled-cluster methods for the efficient and accurate prediction of electronic absorption spectra.

Thermal Stress Analysis of a Continuous and Pulsed End-Pumped Nd:YAG Rod Crystal Using Non-Classic Conduction Heat Transfer Theory

NASA Astrophysics Data System (ADS)

Mojahedi, Mahdi; Shekoohinejad, Hamidreza

2018-02-01

In this paper, temperature distribution in the continuous and pulsed end-pumped Nd:YAG rod crystal is determined using nonclassical and classical heat conduction theories. In order to find the temperature distribution in crystal, heat transfer differential equations of crystal with consideration of boundary conditions are derived based on non-Fourier's model and temperature distribution of the crystal is achieved by an analytical method. Then, by transferring non-Fourier differential equations to matrix equations, using finite element method, temperature and stress of every point of crystal are calculated in the time domain. According to the results, a comparison between classical and nonclassical theories is represented to investigate rupture power values. In continuous end pumping with equal input powers, non-Fourier theory predicts greater temperature and stress compared to Fourier theory. It also shows that with an increase in relaxation time, crystal rupture power decreases. Despite of these results, in single rectangular pulsed end-pumping condition, with an equal input power, Fourier theory indicates higher temperature and stress rather than non-Fourier theory. It is also observed that, when the relaxation time increases, maximum amounts of temperature and stress decrease.

Probing low-energy hyperbolic polaritons in van der Waals crystals with an electron microscope.

PubMed

Govyadinov, Alexander A; Konečná, Andrea; Chuvilin, Andrey; Vélez, Saül; Dolado, Irene; Nikitin, Alexey Y; Lopatin, Sergei; Casanova, Fèlix; Hueso, Luis E; Aizpurua, Javier; Hillenbrand, Rainer

2017-07-21

Van der Waals materials exhibit intriguing structural, electronic, and photonic properties. Electron energy loss spectroscopy within scanning transmission electron microscopy allows for nanoscale mapping of such properties. However, its detection is typically limited to energy losses in the eV range-too large for probing low-energy excitations such as phonons or mid-infrared plasmons. Here, we adapt a conventional instrument to probe energy loss down to 100 meV, and map phononic states in hexagonal boron nitride, a representative van der Waals material. The boron nitride spectra depend on the flake thickness and on the distance of the electron beam to the flake edges. To explain these observations, we developed a classical response theory that describes the interaction of fast electrons with (anisotropic) van der Waals slabs, revealing that the electron energy loss is dominated by excitation of hyperbolic phonon polaritons, and not of bulk phonons as often reported. Thus, our work is of fundamental importance for interpreting future low-energy loss spectra of van der Waals materials.Here the authors adapt a STEM-EELS system to probe energy loss down to 100 meV, and apply it to map phononic states in hexagonal boron nitride, revealing that the electron loss is dominated by hyperbolic phonon polaritons.

Study of electron transport in a Hall thruster by axial–radial fully kinetic particle simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cho, Shinatora, E-mail: choh.shinatora@jaxa.jp; Kubota, Kenichi; Funaki, Ikkoh

2015-10-15

Electron transport across a magnetic field in a magnetic-layer-type Hall thruster was numerically investigated for the future predictive modeling of Hall thrusters. The discharge of a 1-kW-class magnetic-layer-type Hall thruster designed for high-specific-impulse operation was modeled using an r-z two-dimensional fully kinetic particle code with and without artificial electron-diffusion models. The thruster performance results showed that both electron transport models captured the experimental result within discrepancies less than 20% in thrust and discharge current for all the simulated operation conditions. The electron cross-field transport mechanism of the so-called anomalous diffusion was self-consistently observed in the simulation without artificial diffusion models;more » the effective electron mobility was two orders of magnitude higher than the value obtained using the classical diffusion theory. To account for the self-consistently observed anomalous transport, the oscillation of plasma properties was speculated. It was suggested that the enhanced random-walk diffusion due to the velocity oscillation of low-frequency electron flow could explain the observed anomalous diffusion within an order of magnitude. The dominant oscillation mode of the electron flow velocity was found to be 20 kHz, which was coupled to electrostatic oscillation excited by global ionization instability.« less

Making classical and quantum canonical general relativity computable through a power series expansion in the inverse cosmological constant.

PubMed

Gambini, R; Pullin, J

2000-12-18

We consider general relativity with a cosmological constant as a perturbative expansion around a completely solvable diffeomorphism invariant field theory. This theory is the lambda --> infinity limit of general relativity. This allows an explicit perturbative computational setup in which the quantum states of the theory and the classical observables can be explicitly computed. An unexpected relationship arises at a quantum level between the discrete spectrum of the volume operator and the allowed values of the cosmological constant.

The dynamical mass of a classical Cepheid variable star in an eclipsing binary system.

PubMed

Pietrzyński, G; Thompson, I B; Gieren, W; Graczyk, D; Bono, G; Udalski, A; Soszyński, I; Minniti, D; Pilecki, B

2010-11-25

Stellar pulsation theory provides a means of determining the masses of pulsating classical Cepheid supergiants-it is the pulsation that causes their luminosity to vary. Such pulsational masses are found to be smaller than the masses derived from stellar evolution theory: this is the Cepheid mass discrepancy problem, for which a solution is missing. An independent, accurate dynamical mass determination for a classical Cepheid variable star (as opposed to type-II Cepheids, low-mass stars with a very different evolutionary history) in a binary system is needed in order to determine which is correct. The accuracy of previous efforts to establish a dynamical Cepheid mass from Galactic single-lined non-eclipsing binaries was typically about 15-30% (refs 6, 7), which is not good enough to resolve the mass discrepancy problem. In spite of many observational efforts, no firm detection of a classical Cepheid in an eclipsing double-lined binary has hitherto been reported. Here we report the discovery of a classical Cepheid in a well detached, double-lined eclipsing binary in the Large Magellanic Cloud. We determine the mass to a precision of 1% and show that it agrees with its pulsation mass, providing strong evidence that pulsation theory correctly and precisely predicts the masses of classical Cepheids.

Phase-Sensitive Coherence and the Classical-Quantum Boundary in Ghost Imaging

NASA Technical Reports Server (NTRS)

Erkmen, Baris I.; Hardy, Nicholas D.; Venkatraman, Dheera; Wong, Franco N. C.; Shapiro, Jeffrey H.

2011-01-01

The theory of partial coherence has a long and storied history in classical statistical optics. the vast majority of this work addresses fields that are statistically stationary in time, hence their complex envelopes only have phase-insensitive correlations. The quantum optics of squeezed-state generation, however, depends on nonlinear interactions producing baseband field operators with phase-insensitive and phase-sensitive correlations. Utilizing quantum light to enhance imaging has been a topic of considerable current interest, much of it involving biphotons, i.e., streams of entangled-photon pairs. Biphotons have been employed for quantum versions of optical coherence tomography, ghost imaging, holography, and lithography. However, their seemingly quantum features have been mimicked with classical-sate light, questioning wherein lies the classical-quantum boundary. We have shown, for the case of Gaussian-state light, that this boundary is intimately connected to the theory of phase-sensitive partial coherence. Here we present that theory, contrasting it with the familiar case of phase-insensitive partial coherence, and use it to elucidate the classical-quantum boundary of ghost imaging. We show, both theoretically and experimentally, that classical phase-sensitive light produces ghost imaging most closely mimicking those obtained in biphotons, and we derived the spatial resolution, image contrast, and signal-to-noise ratio of a standoff-sensing ghost imager, taking into account target-induced speckle.

Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra

NASA Astrophysics Data System (ADS)

Sulc, Miroslav; Hernandez, Henar; Martinez, Todd J.; Vanicek, Jiri

2014-03-01

We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that cellularization yields further acceleration [M. Šulc and J. Vaníček, Mol. Phys. 110, 945 (2012)]. Here we focus on increasing its accuracy by first implementing an exact Gaussian basis method (GBM) combining the accuracy of quantum dynamics and efficiency of classical dynamics. The DR is then derived together with ten other methods for computing time-resolved spectra with intermediate accuracy and efficiency. These include the Gaussian DR (GDR), an exact generalization of the DR, in which trajectories are replaced by communicating frozen Gaussians evolving classically with an average Hamiltonian. The methods are tested numerically on time correlation functions and time-resolved stimulated emission spectra in the harmonic potential, pyrazine S0 /S1 model, and quartic oscillator. Both the GBM and the GDR are shown to increase the accuracy of the DR. Surprisingly, in chaotic systems the GDR can outperform the presumably more accurate GBM, in which the two bases evolve separately. This research was supported by the Swiss NSF Grant No. 200021_124936/1 and NCCR Molecular Ultrafast Science & Technology (MUST), and by the EPFL.

Energy band alignment and electronic states of amorphous carbon surfaces in vacuo and in aqueous environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Caro, Miguel A., E-mail: mcaroba@gmail.com; Department of Applied Physics, COMP Centre of Excellence in Computational Nanoscience, Aalto University, Espoo; Määttä, Jukka

2015-01-21

In this paper, we obtain the energy band positions of amorphous carbon (a–C) surfaces in vacuum and in aqueous environment. The calculations are performed using a combination of (i) classical molecular dynamics (MD), (ii) Kohn-Sham density functional theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, and (iii) the screened-exchange hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). PBE allows an accurate generation of a-C and the evaluation of the local electrostatic potential in the a-C/water system, HSE yields an improved description of energetic positions which is critical in this case, and classical MD enables a computationally affordable description of water. Ourmore » explicit calculation shows that, both in vacuo and in aqueous environment, the a-C electronic states available in the region comprised between the H{sub 2}/H{sub 2}O and O{sub 2}/H{sub 2}O levels of water correspond to both occupied and unoccupied states within the a-C pseudogap region. These are localized states associated to sp{sup 2} sites in a-C. The band realignment induces a shift of approximately 300 meV of the a-C energy band positions with respect to the redox levels of water.« less

Optical properties of metals: Infrared emissivity in the anomalous skin effect spectral region

DOE Office of Scientific and Technical Information (OSTI.GOV)

Echániz, T.; Pérez-Sáez, R. B., E-mail: raul.perez@ehu.es; Tello, M. J.

When the penetration depth of an electromagnetic wave in a metal is similar to the mean free path of the conduction electrons, the Drude classical theory is no longer satisfied and the skin effect becomes anomalous. Physical parameters of this theory for twelve metals were calculated and analyzed. The theory predicts an emissivity peak ε{sub peak} at room temperature in the mid-infrared for smooth surface metals that moves towards larger wavelengths as temperature decreases. Furthermore, the theory states that ε{sub peak} increases with the emission angle but its position, λ{sub peak}, is constant. Copper directional emissivity measurements as well asmore » emissivity obtained using optical constants data confirm the predictions of the theory. Considering the relationship between the specularity parameter p and the sample roughness, it is concluded that p is not the simple parameter it is usually assumed to be. Quantitative comparison between experimental data and theoretical predictions shows that the specularity parameter can be equal to one for roughness values larger than those predicted. An exhaustive analysis of the experimental optical parameters shows signs of a reflectance broad peak in Cu, Al, Au, and Mo around the wavelength predicted by the theory for p = 1.« less

Bertrand's theorem and virial theorem in fractional classical mechanics

NASA Astrophysics Data System (ADS)

Yu, Rui-Yan; Wang, Towe

2017-09-01

Fractional classical mechanics is the classical counterpart of fractional quantum mechanics. The central force problem in this theory is investigated. Bertrand's theorem is generalized, and virial theorem is revisited, both in three spatial dimensions. In order to produce stable, closed, non-circular orbits, the inverse-square law and the Hooke's law should be modified in fractional classical mechanics.

Bayesian inference of radiation belt loss timescales.

NASA Astrophysics Data System (ADS)

Camporeale, E.; Chandorkar, M.

2017-12-01

Electron fluxes in the Earth's radiation belts are routinely studied using the classical quasi-linear radial diffusion model. Although this simplified linear equation has proven to be an indispensable tool in understanding the dynamics of the radiation belt, it requires specification of quantities such as the diffusion coefficient and electron loss timescales that are never directly measured. Researchers have so far assumed a-priori parameterisations for radiation belt quantities and derived the best fit using satellite data. The state of the art in this domain lacks a coherent formulation of this problem in a probabilistic framework. We present some recent progress that we have made in performing Bayesian inference of radial diffusion parameters. We achieve this by making extensive use of the theory connecting Gaussian Processes and linear partial differential equations, and performing Markov Chain Monte Carlo sampling of radial diffusion parameters. These results are important for understanding the role and the propagation of uncertainties in radiation belt simulations and, eventually, for providing a probabilistic forecast of energetic electron fluxes in a Space Weather context.

Controlled ripple texturing of suspended graphene and ultrathin graphite membranes.

PubMed

Bao, Wenzhong; Miao, Feng; Chen, Zhen; Zhang, Hang; Jang, Wanyoung; Dames, Chris; Lau, Chun Ning

2009-09-01

Graphene is nature's thinnest elastic material and displays exceptional mechanical and electronic properties. Ripples are an intrinsic feature of graphene sheets and are expected to strongly influence electronic properties by inducing effective magnetic fields and changing local potentials. The ability to control ripple structure in graphene could allow device design based on local strain and selective bandgap engineering. Here, we report the first direct observation and controlled creation of one- and two-dimensional periodic ripples in suspended graphene sheets, using both spontaneously and thermally generated strains. We are able to control ripple orientation, wavelength and amplitude by controlling boundary conditions and making use of graphene's negative thermal expansion coefficient (TEC), which we measure to be much larger than that of graphite. These results elucidate the ripple formation process, which can be understood in terms of classical thin-film elasticity theory. This should lead to an improved understanding of suspended graphene devices, a controlled engineering of thermal stress in large-scale graphene electronics, and a systematic investigation of the effect of ripples on the electronic properties of graphene.

Electronic and Thermoelectric Properties of Ternary Chalcohalide Semiconductors: First Principles Study

NASA Astrophysics Data System (ADS)

Khan, Wilayat; Hussain, Sajjad; Minar, Jan; Azam, Sikander

2018-02-01

Ternary chalcohalides have been widely utilized for different device applications. The thermoelectric properties of SbSI, SbSeI and SbSBr have been investigated by theoretical simulations, and the findings have been performed using BoltzTraP code, based on semi-classical Boltzmann transport theory. In this study, we simulated the electronic structures using the Englo-Vosko generalized gradient approximation employed in the WIEN2k program. From the electronic band structures, we found a combination of light and heavy bands around the Fermi level in the valence band, which strongly affect the effective masses of the carriers. The entire thermoelectric parameters, like the electrical, the electronic part of the thermal conductivities, the Seebeck coefficient and the power factor have been analysed as functions of temperature and chemical potential. The correlation between the effective masses and the thermoelectric properties is also included in the discussion because the effective mass reveals the mobility of the carriers which in turn affect the thermoelectric properties. The substitution of sulfur reveals high electrical conductivity and a smaller Seebeck coefficient based on effective mass leads to the increase in the power factor.

The Tensile Strength of Liquid Nitrogen

NASA Astrophysics Data System (ADS)

Huang, Jian

1992-01-01

The tensile strength of liquids has been a puzzling subject. On the one hand, the classical nucleation theory has met great success in predicting the nucleation rates of superheated liquids. On the other hand, most of reported experimental values of the tensile strength for different liquids are far below the prediction from the classical nucleation theory. In this study, homogeneous nucleation in liquid nitrogen and its tensile strength have been investigated. Different approaches for determining the pressure amplitude were studied carefully. It is shown that Raman-Nath theory, as modified by the introduction of an effective interaction length, can be used to determine the pressure amplitude in the focal plane of a focusing ultrasonic transducer. The results obtained from different diffraction orders are consistent and in good agreement with other approaches including Debye's theory and solving the KZK equation. The measurement of the tensile strength was carried out in a high pressure stainless steel dewar. A High intensity ultrasonic wave was focused into a small volume of liquid nitrogen in a short time period. A probe laser beam passes through the focal region of a concave spherical transducer with small aperture angle and the transmitted light is detected with a photodiode. The pressure amplitude at the focus is calculated based on the acoustic power radiated into the liquid. In the experiment, the electrical signal on the transducer is gated at its resonance frequency with gate widths of 20 mus to 0.2 ms and temperature range from 77 K to near 100 K. The calculated pressure amplitude is in agreement with the prediction of classical nucleation theory for the nucleation rates from 10^6 to 10^ {11} (bubbles/cm^3 sec). This work provides the experimental evidence that the validity of the classical nucleation theory can be extended to the region of the negative pressure up to -90 atm. This is only the second cryogenic liquid to reach the tensile strength predicted from the classical nucleation theory.

Book Review:

NASA Astrophysics Data System (ADS)

Poisson, E.

2006-09-01

The motion of a charged particle interacting with its own electromagnetic field is an area of research that has a long history; this problem has never ceased to fascinate its investigators. On the one hand the theory ought to be straightforward to formulate: one has Maxwell's equations that tell the field how to behave (given the motion of the particle), and one has the Lorentz-force law that tells the particle how to move (given the field). On the other hand the theory is fundamentally ambiguous because of the field singularities that necessarily come with a point particle. While each separate sub-problem can easily be solved, to couple the field to the particle in a self-consistent treatment turns out to be tricky. I believe it is this dilemma (the theory is straightforward but tricky) that has been the main source of the endless fascination. For readers of Classical and Quantum Gravity, the fascination does not end there. For them it is also rooted in the fact that the electromagnetic self-force problem is deeply analogous to the gravitational self-force problem, which is of direct relevance to future gravitational wave observations. The motion of point particles in curved spacetime has been the topic of a recent Topical Review [1], and it was the focus of a recent Special Issue [2]. It is surprising to me that radiation reaction is a subject that continues to be poorly covered in the standard textbooks, including Jackson's bible [3]. Exceptions are Rohrlich's excellent text [4], which makes a very useful introduction to radiation reaction, and the Landau and Lifshitz classic [5], which contains what is probably the most perfect summary of the foundational ideas (presented in characteristic terseness). It is therefore with some trepidation that I received Herbert Spohn's book, which covers both the classical and quantum theories of a charged particle coupled to its own field (the presentation is limited to flat spacetime). Is this the text that graduate students and researchers should turn to in order to get a complete and accessible education in radiation reaction? My answer is that while the book does indeed contain a lot of useful material, it is not a very accessible source of information, and it is certainly not a student-friendly textbook. Instead, the book presents a technical account of the author's personal take on the theory, and represents a culminating summary of the author's research contributions over more than a decade. The book is written in a fairly mathematical style (the author is Professor of Mathematical Physics at the Technische Universitat in Munich), and it very much emphasises mathematical rigour. This makes the book less accessible than I would wish it to be, but this is perhaps less a criticism than a statement about my taste, expectation, and attitude. The presentation of the classical theory begins with a point particle, but Spohn immediately smears the charge distribution to eliminate the vexing singularities of the retarded field. He considers both the nonrelativistic Abraham model (in which the extended particle is spherically symmetric in the laboratory frame) and the relativistic Lorentz model (in which the particle is spherical in its rest frame). In Spohn's work, the smearing of the charge distribution is entirely a mathematical procedure, and I would have wished for a more physical discussion. A physically extended body, held together against electrostatic repulsion by cohesive forces (sometimes called Poincaré stresses) would make a sound starting point for a classical theory of charged particles, and would have nicely (and physically) motivated the smearing operation adopted in the book. Spohn goes on to derive energy momentum relations for the extended objects, and to obtain their equations of motion. A compelling aspect of his presentation is that he formally introduces the 'adiabatic limit', the idea that the external fields acting on the charged body should have length and time scales that are long compared with the particle's internal scales (respectively the electrostatic classical radius and its associated time scale). As a consequence, the equations of motion do not involve a differentiated acceleration vector (as is the case for the Abraham Lorentz Dirac equations) but are proper second-order differential equations for the position vector. In effect, the correct equations of motion are obtained from the Abraham Lorentz Dirac equations by a reduction-of-order procedure that was first proposed (as far as I know) by Landau and Lifshitz [5]. In Spohn's work this procedure is not {\\it ad hoc}, but a natural consequence of the adiabatic approximation. An aspect of the classical portion of the book that got me particularly excited is Spohn's proposal for an experimental test of the predictions of the Landau Lifshitz equations. His proposed experiment involves a Penning trap, a device that uses a uniform magnetic field and a quadrupole electric field to trap an electron for very long times. Without radiation reaction, the motion of an electron in the trap is an epicycle that consists of a rapid (and small) cyclotron orbit superposed onto a slow (and large) magnetron orbit. Spohn shows that according to the Landau Lifshitz equations, the radiation reaction produces a damping of the cyclotron motion. For reasonable laboratory situations this damping occurs over a time scale of the order of 0.1 second. This experiment might well be within technological reach. The presentation of the quantum theory is based on the nonrelativistic Abraham model, which upon quantization leads to the well-known Pauli-Fierz Hamiltonian of nonrelativistic quantum electrodynamics. This theory, an approximation to the fully relativistic version of QED, has a wide domain of validity that includes many aspects of quantum optics and laser-matter interactions. As I am not an expert in this field, my ability to review this portion of Spohn's book is limited, and I will indeed restrict myself to a few remarks. I first admit that I found Spohn's presentation to be tough going. Unlike the pair of delightful books by Cohen-Tannoudji, Dupont-Roc, and Grynberg [6, 7], this is not a gentle introduction to the quantum theory of a charged particle coupled to its own electromagnetic field. Instead, Spohn proceeds rather quickly through the formulation of the theory (defining the Hamiltonian and the Hilbert space) and then presents some applications (for example, he constructs the ground states of the theory, he examines radiation processes, and he explores finite-temperature aspects). There is a lot of material in the eight chapters devoted to the quantum theory, but my insufficient preparation and the advanced nature of Spohn's presentation were significant obstacles; I was not able to draw much appreciation for this material. One of the most useful resources in Spohn's book are the historical notes and literature reviews that are inserted at the end of each chapter. I discovered a wealth of interesting articles by reading these, and I am grateful that the author made the effort to collect this information for the benefit of his readers. References [1] Poisson E 2004 Radiation reaction of point particles in curved spacetime Class. Quantum Grav 21 R153 R232 [2] Lousto C O 2005 Special issue: Gravitational Radiation from Binary Black Holes: Advances in the Perturbative Approach, Class. Quantum Grav22 S543 S868 [3] Jackson J D 1999 Classical Electrodynamics Third Edition (New York: Wiley) [4] Rohrlich F 1990 Classical Charged Particles (Redwood City, CA: Addison Wesley) [5] Landau L D and Lifshitz E M 2000 The Classical Theory of Fields Fourth Edition (Oxford: Butterworth Heinemann) [6] Cohen-Tannoudji C Dupont-Roc J and Grynberg G 1997 Photons and Atoms - Introduction to Quantum Electrodynamics (New York: Wiley-Interscience) [7] Cohen-Tannoudji C, Dupont-Roc J and G Grynberg G 1998 Atom Photon Interactions: Basic Processes and Applications (New York: Wiley-Interscience)

Nonequilibrium dynamics of the O( N ) model on dS3 and AdS crunches

NASA Astrophysics Data System (ADS)

Kumar, S. Prem; Vaganov, Vladislav

2018-03-01

We study the nonperturbative quantum evolution of the interacting O( N ) vector model at large- N , formulated on a spatial two-sphere, with time dependent couplings which diverge at finite time. This model - the so-called "E-frame" theory, is related via a conformal transformation to the interacting O( N ) model in three dimensional global de Sitter spacetime with time independent couplings. We show that with a purely quartic, relevant deformation the quantum evolution of the E-frame model is regular even when the classical theory is rendered singular at the end of time by the diverging coupling. Time evolution drives the E-frame theory to the large- N Wilson-Fisher fixed point when the classical coupling diverges. We study the quantum evolution numerically for a variety of initial conditions and demonstrate the finiteness of the energy at the classical "end of time". With an additional (time dependent) mass deformation, quantum backreaction lowers the mass, with a putative smooth time evolution only possible in the limit of infinite quartic coupling. We discuss the relevance of these results for the resolution of crunch singularities in AdS geometries dual to E-frame theories with a classical gravity dual.

Mixed Quantum/Classical Theory for Molecule-Molecule Inelastic Scattering: Derivations of Equations and Application to N2 + H2 System.

PubMed

Semenov, Alexander; Babikov, Dmitri

2015-12-17

The mixed quantum classical theory, MQCT, for inelastic scattering of two molecules is developed, in which the internal (rotational, vibrational) motion of both collision partners is treated with quantum mechanics, and the molecule-molecule scattering (translational motion) is described by classical trajectories. The resultant MQCT formalism includes a system of coupled differential equations for quantum probability amplitudes, and the classical equations of motion in the mean-field potential. Numerical tests of this theory are carried out for several most important rotational state-to-state transitions in the N2 + H2 system, in a broad range of collision energies. Besides scattering resonances (at low collision energies) excellent agreement with full-quantum results is obtained, including the excitation thresholds, the maxima of cross sections, and even some smaller features, such as slight oscillations of energy dependencies. Most importantly, at higher energies the results of MQCT are nearly identical to the full quantum results, which makes this approach a good alternative to the full-quantum calculations that become computationally expensive at higher collision energies and for heavier collision partners. Extensions of this theory to include vibrational transitions or general asymmetric-top rotor (polyatomic) molecules are relatively straightforward.

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

2012-07-01

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the “washboard model” in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

Classical theory of atom-surface scattering: The rainbow effect

NASA Astrophysics Data System (ADS)

Miret-Artés, Salvador; Pollak, Eli

The scattering of heavy atoms and molecules from surfaces is oftentimes dominated by classical mechanics. A large body of experiments have gathered data on the angular distributions of the scattered species, their energy loss distribution, sticking probability, dependence on surface temperature and more. For many years these phenomena have been considered theoretically in the framework of the "washboard model" in which the interaction of the incident particle with the surface is described in terms of hard wall potentials. Although this class of models has helped in elucidating some of the features it left open many questions such as: true potentials are clearly not hard wall potentials, it does not provide a realistic framework for phonon scattering, and it cannot explain the incident angle and incident energy dependence of rainbow scattering, nor can it provide a consistent theory for sticking. In recent years we have been developing a classical perturbation theory approach which has provided new insight into the dynamics of atom-surface scattering. The theory includes both surface corrugation as well as interaction with surface phonons in terms of harmonic baths which are linearly coupled to the system coordinates. This model has been successful in elucidating many new features of rainbow scattering in terms of frictions and bath fluctuations or noise. It has also given new insight into the origins of asymmetry in atomic scattering from surfaces. New phenomena deduced from the theory include friction induced rainbows, energy loss rainbows, a theory of super-rainbows, and more. In this review we present the classical theory of atom-surface scattering as well as extensions and implications for semiclassical scattering and the further development of a quantum theory of surface scattering. Special emphasis is given to the inversion of scattering data into information on the particle-surface interactions.

Loop Quantum Cosmology.

PubMed

Bojowald, Martin

2008-01-01

Quantum gravity is expected to be necessary in order to understand situations in which classical general relativity breaks down. In particular in cosmology one has to deal with initial singularities, i.e., the fact that the backward evolution of a classical spacetime inevitably comes to an end after a finite amount of proper time. This presents a breakdown of the classical picture and requires an extended theory for a meaningful description. Since small length scales and high curvatures are involved, quantum effects must play a role. Not only the singularity itself but also the surrounding spacetime is then modified. One particular theory is loop quantum cosmology, an application of loop quantum gravity to homogeneous systems, which removes classical singularities. Its implications can be studied at different levels. The main effects are introduced into effective classical equations, which allow one to avoid the interpretational problems of quantum theory. They give rise to new kinds of early-universe phenomenology with applications to inflation and cyclic models. To resolve classical singularities and to understand the structure of geometry around them, the quantum description is necessary. Classical evolution is then replaced by a difference equation for a wave function, which allows an extension of quantum spacetime beyond classical singularities. One main question is how these homogeneous scenarios are related to full loop quantum gravity, which can be dealt with at the level of distributional symmetric states. Finally, the new structure of spacetime arising in loop quantum gravity and its application to cosmology sheds light on more general issues, such as the nature of time. Supplementary material is available for this article at 10.12942/lrr-2008-4.

Aging Theories for Establishing Safe Life Spans of Airborne Critical Structural Components

NASA Technical Reports Server (NTRS)

Ko, William L.

2003-01-01

New aging theories have been developed to establish the safe life span of airborne critical structural components such as B-52B aircraft pylon hooks for carrying air-launch drop-test vehicles. The new aging theories use the equivalent-constant-amplitude loading spectrum to represent the actual random loading spectrum with the same damaging effect. The crack growth due to random loading cycling of the first flight is calculated using the half-cycle theory, and then extrapolated to all the crack growths of the subsequent flights. The predictions of the new aging theories (finite difference aging theory and closed-form aging theory) are compared with the classical flight-test life theory and the previously developed Ko first- and Ko second-order aging theories. The new aging theories predict the number of safe flights as considerably lower than that predicted by the classical aging theory, and slightly lower than those predicted by the Ko first- and Ko second-order aging theories due to the inclusion of all the higher order terms.

On the co-creation of classical and modern physics.

PubMed

Staley, Richard

2005-12-01

While the concept of "classical physics" has long framed our understanding of the environment from which modern physics emerged, it has consistently been read back into a period in which the physicists concerned initially considered their work in quite other terms. This essay explores the shifting currency of the rich cultural image of the classical/ modern divide by tracing empirically different uses of "classical" within the physics community from the 1890s to 1911. A study of fin-de-siècle addresses shows that the earliest general uses of the concept proved controversial. Our present understanding of the term was in large part shaped by its incorporation (in different ways) within the emerging theories of relativity and quantum theory--where the content of "classical" physics was defined by proponents of the new. Studying the diverse ways in which Boltzmann, Larmor, Poincaré, Einstein, Minkowski, and Planck invoked the term "classical" will help clarify the critical relations between physicists' research programs and their use of worldview arguments in fashioning modern physics.

Contact stresses in gear teeth: A new method of analysis

NASA Technical Reports Server (NTRS)

Somprakit, Paisan; Huston, Ronald L.; Oswald, Fred B.

1991-01-01

A new, innovative procedure called point load superposition for determining the contact stresses in mating gear teeth. It is believed that this procedure will greatly extend both the range of applicability and the accuracy of gear contact stress analysis. Point load superposition is based upon fundamental solutions from the theory of elasticity. It is an iterative numerical procedure which has distinct advantages over the classical Hertz method, the finite element method, and over existing applications with the boundary element method. Specifically, friction and sliding effects, which are either excluded from or difficult to study with the classical methods, are routinely handled with the new procedure. Presented here are the basic theory and the algorithms. Several examples are given. Results are consistent with those of the classical theories. Applications to spur gears are discussed.

Role of the interlayer coupling for the thermoelectric properties of CuSbS2 and CuSbSe2

NASA Astrophysics Data System (ADS)

Alsaleh, Najebah; Singh, Nirpendra; Schwingenschlogl, Udo

The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined using density functional theory and semi-classical Boltzmann transport theory, in order to investigate the role of the interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterised by lower power factors. Therefore, the interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2 even though it is of weak van der Waals type. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

Solution of Linearized Drift Kinetic Equations in Neoclassical Transport Theory by the Method of Matched Asymptotic Expansions

NASA Astrophysics Data System (ADS)

Wong, S. K.; Chan, V. S.; Hinton, F. L.

2001-10-01

The classic solution of the linearized drift kinetic equations in neoclassical transport theory for large-aspect-ratio tokamak flux-surfaces relies on the variational principle and the choice of ``localized" distribution functions as trialfunctions.(M.N. Rosenbluth, et al., Phys. Fluids 15) (1972) 116. Somewhat unclear in this approach are the nature and the origin of the ``localization" and whether the results obtained represent the exact leading terms in an asymptotic expansion int he inverse aspect ratio. Using the method of matched asymptotic expansions, we were able to derive the leading approximations to the distribution functions and demonstrated the asymptotic exactness of the existing results. The method is also applied to the calculation of angular momentum transport(M.N. Rosenbluth, et al., Plasma Phys. and Contr. Nucl. Fusion Research, 1970, Vol. 1 (IAEA, Vienna, 1971) p. 495.) and the current driven by electron cyclotron waves.

Transport properties of LiF under strong compression: modeling using advanced electronic structure methods and classical molecular dynamics

NASA Astrophysics Data System (ADS)

Mattsson, Thomas R.; Jones, Reese; Ward, Donald; Spataru, Catalin; Shulenburger, Luke; Benedict, Lorin X.

2015-06-01

Window materials are ubiquitous in shock physics and with high energy density drivers capable of reaching multi-Mbar pressures the use of LiF is increasing. Velocimetry and temperature measurements of a sample through a window are both influenced by the assumed index of refraction and thermal conductivity, respectively. We report on calculations of index of refraction using the many-body theory GW and thermal ionic conductivity using linear response theory and model potentials. The results are expected to increase the accuracy of a broad range of high-pressure shock- and ramp compression experiments. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Resonant indirect optical absorption in germanium

NASA Astrophysics Data System (ADS)

Menéndez, José; Noël, Mario; Zwinkels, Joanne C.; Lockwood, David J.

2017-09-01

The optical absorption coefficient of pure Ge has been determined from high-accuracy, high-precision optical measurements at photon energies covering the spectral range between the indirect and direct gaps. The results are compared with a theoretical model that fully accounts for the resonant nature of the energy denominators that appear in perturbation-theory expansions of the absorption coefficient. The model generalizes the classic Elliott approach to indirect excitons, and leads to a predicted optical absorption that is in excellent agreement with the experimental values using just a single adjustable parameter: the average deformation potential DΓ L coupling electrons at the bottom of the direct and indirect valleys in the conduction band. Remarkably, the fitted value, DΓ L=4.3 ×108eV /cm , is in nearly perfect agreement with independent measurements and ab initio predictions of this parameter, confirming the validity of the proposed theory, which has general applicability.

Radio propagation through solar and other extraterrestrial ionized media

NASA Technical Reports Server (NTRS)

Smith, E. K.; Edelson, R. E.

1980-01-01

The present S- and X-band communications needs in deep space are addressed to illustrate the aspects which are affected by propagation through extraterrestrial plasmas. The magnitude, critical threshold, and frequency dependence of some eight propagation effects for an S-band propagation path passing within 4 solar radii of the Sun are described. The theory and observation of propagation in extraterrestrial plasmas are discussed and the various plasma states along a near solar propagation path are illustrated. Classical magnetoionic theory (cold anisotropic plasma) is examined for its applicability to the path in question. The characteristics of the plasma states found along the path are summarized and the errors in some of the standard approximations are indicated. Models of extraterrestrial plasmas are included. Modeling the electron density in the solar corona and solar wind, is emphasized but some cursory information on the terrestrial planets plus Jupiters is included.

Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code

NASA Astrophysics Data System (ADS)

Marcolongo, Juan P.; Zeida, Ari; Semelak, Jonathan A.; Foglia, Nicolás O.; Morzan, Uriel N.; Estrin, Dario A.; González Lebrero, Mariano C.; Scherlis, Damián A.

2018-03-01

In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly optimized to perform efficient molecular dynamics simulations at the QM/MM DFT level, allowing for an exhaustive sampling of the configurational space. Selected examples are presented for the description of chemical reactivity in terms of free energy profiles, and also for the computation of optical properties, such as vibrational and electronic spectra in solvent and protein environments.

Practical results from a mathematical analysis of guard patrols

DOE Office of Scientific and Technical Information (OSTI.GOV)

Indusi, Joseph P.

1978-12-01

Using guard patrols as a primary detection mechanism is not generally viewed as a highly efficient detection method when compared to electronic means. Many factors such as visibility, alertness, and the space-time coincidence of guard and adversary presence all have an effect on the probability of detection. Mathematical analysis of the guard patrol detection problem is related to that of classical search theory originally developed for naval search operations. The results of this analysis tend to support the current practice of using guard forces to assess and respond to previously detected intrusions and not as the primary detection mechanism. 6more » refs.« less

Range parameters of slow gold ions implanted into light targets

NASA Astrophysics Data System (ADS)

Kuzmin, V.

2009-08-01

Interatomic potentials for Au-C, Au-B, Au-N and Au-Si systems, calculated with density-functional theory (DFT) methods, have been used to evaluate the range parameters of gold in B, Si, BN and SiC films at energies of about 10-400 keV. The potentials have been employed to describe scattering angles of a projectile and to calculate the nuclear stopping powers and the higher moments of the energy, transferred in single collisions. Utilizing these findings the range parameters have been obtained by the standard transport theory and by Monte-Carlo simulations. A velocity proportional electronic stopping was included into the consideration. The approach developed corresponds completely to the standard classical scheme of the calculation of range parameters. Good agreement between the computed range parameters and available experimental data allow us to conclude that correlation effects between the nuclear and electronic stopping can be neglected in the energy range in question. Moreover, it is proven for the first time that the model by Grande, et al. [P.L. Grande, F.C. Zawislak, D. Fink, M. Behar, Nucl. Instr. and Meth. B 61 (1991) 282], which relies on the importance of correlation effects, contains inherent contradictions.

Finite element modelling versus classic beam theory: comparing methods for stress estimation in a morphologically diverse sample of vertebrate long bones

PubMed Central

Brassey, Charlotte A.; Margetts, Lee; Kitchener, Andrew C.; Withers, Philip J.; Manning, Phillip L.; Sellers, William I.

2013-01-01

Classic beam theory is frequently used in biomechanics to model the stress behaviour of vertebrate long bones, particularly when creating intraspecific scaling models. Although methodologically straightforward, classic beam theory requires complex irregular bones to be approximated as slender beams, and the errors associated with simplifying complex organic structures to such an extent are unknown. Alternative approaches, such as finite element analysis (FEA), while much more time-consuming to perform, require no such assumptions. This study compares the results obtained using classic beam theory with those from FEA to quantify the beam theory errors and to provide recommendations about when a full FEA is essential for reasonable biomechanical predictions. High-resolution computed tomographic scans of eight vertebrate long bones were used to calculate diaphyseal stress owing to various loading regimes. Under compression, FEA values of minimum principal stress (σmin) were on average 142 per cent (±28% s.e.) larger than those predicted by beam theory, with deviation between the two models correlated to shaft curvature (two-tailed p = 0.03, r2 = 0.56). Under bending, FEA values of maximum principal stress (σmax) and beam theory values differed on average by 12 per cent (±4% s.e.), with deviation between the models significantly correlated to cross-sectional asymmetry at midshaft (two-tailed p = 0.02, r2 = 0.62). In torsion, assuming maximum stress values occurred at the location of minimum cortical thickness brought beam theory and FEA values closest in line, and in this case FEA values of τtorsion were on average 14 per cent (±5% s.e.) higher than beam theory. Therefore, FEA is the preferred modelling solution when estimates of absolute diaphyseal stress are required, although values calculated by beam theory for bending may be acceptable in some situations. PMID:23173199

Generalized Quantum Theory of Bianchi IX Cosmologies

NASA Astrophysics Data System (ADS)

Craig, David; Hartle, James

2003-04-01

We apply sum-over-histories generalized quantum theory to the closed homogeneous minisuperspace Bianchi IX cosmological model. We sketch how the probabilities in decoherent sets of alternative, coarse-grained histories of this model universe are calculated. We consider in particular, the probabilities for classical evolution in a suitable coarse-graining. For a restricted class of initial conditions and coarse grainings we exhibit the approximate decoherence of alternative histories in which the universe behaves classically and those in which it does not, illustrating the prediction that these universes will evolve in an approximately classical manner with a probability near unity.

Generalized mutual information and Tsirelson's bound

NASA Astrophysics Data System (ADS)

Wakakuwa, Eyuri; Murao, Mio

2014-12-01

We introduce a generalization of the quantum mutual information between a classical system and a quantum system into the mutual information between a classical system and a system described by general probabilistic theories. We apply this generalized mutual information (GMI) to a derivation of Tsirelson's bound from information causality, and prove that Tsirelson's bound can be derived from the chain rule of the GMI. By using the GMI, we formulate the "no-supersignalling condition" (NSS), that the assistance of correlations does not enhance the capability of classical communication. We prove that NSS is never violated in any no-signalling theory.

Generalized mutual information and Tsirelson's bound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wakakuwa, Eyuri; Murao, Mio

2014-12-04

We introduce a generalization of the quantum mutual information between a classical system and a quantum system into the mutual information between a classical system and a system described by general probabilistic theories. We apply this generalized mutual information (GMI) to a derivation of Tsirelson's bound from information causality, and prove that Tsirelson's bound can be derived from the chain rule of the GMI. By using the GMI, we formulate the 'no-supersignalling condition' (NSS), that the assistance of correlations does not enhance the capability of classical communication. We prove that NSS is never violated in any no-signalling theory.

Quantum mechanics as classical statistical mechanics with an ontic extension and an epistemic restriction.

PubMed

Budiyono, Agung; Rohrlich, Daniel

2017-11-03

Where does quantum mechanics part ways with classical mechanics? How does quantum randomness differ fundamentally from classical randomness? We cannot fully explain how the theories differ until we can derive them within a single axiomatic framework, allowing an unambiguous account of how one theory is the limit of the other. Here we derive non-relativistic quantum mechanics and classical statistical mechanics within a common framework. The common axioms include conservation of average energy and conservation of probability current. But two axioms distinguish quantum mechanics from classical statistical mechanics: an "ontic extension" defines a nonseparable (global) random variable that generates physical correlations, and an "epistemic restriction" constrains allowed phase space distributions. The ontic extension and epistemic restriction, with strength on the order of Planck's constant, imply quantum entanglement and uncertainty relations. This framework suggests that the wave function is epistemic, yet it does not provide an ontic dynamics for individual systems.

"Fathers" and "sons" of theories in cell physiology: the membrane theory.

PubMed

Matveev, V V; Wheatley, D N

2005-12-16

The last 50 years in the history of life sciences are remarkable for a new important feature that looks as a great threat for their future. A profound specialization dominating in quickly developing fields of science causes a crisis of the scientific method. The essence of the method is a unity of two elements, the experimental data and the theory that explains them. To us, "fathers" of science, classically, were the creators of new ideas and theories. They were the true experts of their own theories. It is only they who have the right to say: "I am the theory". In other words, they were carriers of theories, of the theoretical knowledge. The fathers provided the necessary logical integrity to their theories, since theories in biology have still to be based on strict mathematical proofs. It is not true for sons. As a result of massive specialization, modern experts operate in very confined close spaces. They formulate particular rules far from the level of theory. The main theories of science are known to them only at the textbook level. Nowadays, nobody can say: "I am the theory". With whom, then is it possible to discuss today on a broader theoretical level? How can a classical theory--for example, the membrane one--be changed or even disproved under these conditions? How can the "sons" with their narrow education catch sight of membrane theory defects? As a result, "global" theories have few critics and control. Due to specialization, we have lost the ability to work at the experimental level of biology within the correct or appropriate theoretical context. The scientific method in its classic form is now being rapidly eroded. A good case can be made for "Membrane Theory", to which we will largely refer throughout this article.

Rydberg gas theory of a glow discharge plasma: I. Application to the electrical behaviour of a fast flowing glow discharge plasma.

PubMed

Mason, Rod S; Mitchell, David J; Dickinson, Paul M

2010-04-21

Current-voltage (I-V) curves have been measured, independent of the main discharge, for electricity passing through the steady state fast flowing 'afterglow' plasma of a low power dc glow discharge in Ar. Voltage profiles along the axial line of conduction have been mapped using fixed probes and potentiometry, and the mass spectra of cations emerging from the downstream sampling Cone, also acting as a probe anode, were recorded simultaneously. Floating double probe experiments were also carried out. The electrical behavior is consistent with the well established I-V characteristics of such discharges, but does not comply with classical plasma theory predictions. The plasma decays along the line of conduction, with a lifetime of approximately 1 ms, despite carrying a steady state current, and its potential is below that of the large surface area anode voltage; a situation which cannot exist in the presence of a conventional free ion-electron plasma, unless the electron temperature is super cold. Currents, large by comparison with the main discharge current, and independent of it, are induced to flow through the downstream plasma, from the Anode (acting as a cathode) to the anodic ion exit Cone, induced by electron impact ionisation at the anode, but without necessarily increasing the plasma density. It appears to be conducted by direct charge transfer between a part of the anode surface (acting as cathode to the auxiliary circuit) and the plasma, without secondary electron emission or heating, which suggests the direct involvement of Rydberg atom intermediates. The reaction energy defect (= the work function of the electrode surface) fits with the plasma potential threshold observed for the cathodic reaction to occur. A true free ion-electron plasma is readily detected by the observation of cations at the anode surface, when induced at the downstream anode, at high bias voltages, by the electron impact ionisation in the boundary region. In contrast to the classical model, the complex electrical (and mass spectrometric) behaviour fits qualitatively, but can be understood well, with the Rydberg gas model described in papers II and III (R. S. Mason, and R. S. Mason and P. Douglas, PCCP, 2010, DOI: 10.1039/b918081h and b918083d) over a wide range of probe bias voltages. The full cycle of behavior is then described for the development of a true secondary discharge within the downstream plasma.

A mapping variable ring polymer molecular dynamics study of condensed phase proton-coupled electron transfer

NASA Astrophysics Data System (ADS)

Pierre, Sadrach; Duke, Jessica R.; Hele, Timothy J. H.; Ananth, Nandini

2017-12-01

We investigate the mechanisms of condensed phase proton-coupled electron transfer (PCET) using Mapping-Variable Ring Polymer Molecular Dynamics (MV-RPMD), a recently developed method that employs an ensemble of classical trajectories to simulate nonadiabatic excited state dynamics. Here, we construct a series of system-bath model Hamiltonians for the PCET, where four localized electron-proton states are coupled to a thermal bath via a single solvent mode, and we employ MV-RPMD to simulate state population dynamics. Specifically, for each model, we identify the dominant PCET mechanism, and by comparing against rate theory calculations, we verify that our simulations correctly distinguish between concerted PCET, where the electron and proton transfer together, and sequential PCET, where either the electron or the proton transfers first. This work represents a first application of MV-RPMD to multi-level condensed phase systems; we introduce a modified MV-RPMD expression that is derived using a symmetric rather than asymmetric Trotter discretization scheme and an initialization protocol that uses a recently derived population estimator to constrain trajectories to a dividing surface. We also demonstrate that, as expected, the PCET mechanisms predicted by our simulations are robust to an arbitrary choice of the initial dividing surface.

Experimental investigations into visual and electronic tooth color measurement.

PubMed

Ratzmann, Anja; Treichel, Anja; Langforth, Gabriele; Gedrange, Tomasz; Welk, Alexander

2011-04-01

The present study aimed to examine the validity of the visual color assessment and an electronic tooth color measurement system by means of Shade Inspector™ in comparison with a gold standard. Additionally, reproducibility of electronic measurements was demonstrated by means of two reference systems. Ceramic specimens of two thicknesses (h=1.6 mm, h=2.6 mm) were used. Three experienced dental technicians using the VITAPAN Classical(®) color scale carried out all visual tests. Validity of the visual assessment and the electronic measurements was confirmed separately for both thicknesses by means of lightness and hue of the VITAPAN Classical(®) color scale. Reproducibility of electronic measurements was confirmed by means of the VITAPAN Classical(®) and 3D-Master(®). The 3D-Master(®) data were calculated according to lightness, hue and chroma. Intraclass correlation coefficient (ICC) was used in assessing validity/reproducibility for lightness and chroma, Kappa statistics were used for hue. A level ≥0.75 was pre-established for ICC and ≥0.60 for the Kappa index. RESULTS OF VISUAL COLOR ASSESSMENT: Validity for lightness was good for both thicknesses; agreement rates for hue were inconsistent. ELECTRONIC MEASUREMENT: Validity for lightness was fair to good, hue values were below 0.60. Reproducibility of lightness was good to very good for both reference systems. Hue values (VITAPAN Classical(®)) for 1.6 mm test specimens were upside, for 2.6 mm below 0.60, Kappa values for 3D-Master(®) were ≥0.60 for all measurements, reproducibility of chroma was very good. Validity was better for visual than for electronic color assessment. Reproducibility of the electronic device by means of the Shade Inspector™ was given for the VITAPAN Classical(®) and 3D-Master(®) systems.

A discussion of differences in preparation, performance and postreflections in participant observations within two grounded theory approaches.

PubMed

Berthelsen, Connie Bøttcher; Lindhardt, Tove; Frederiksen, Kirsten

2017-06-01

This paper presents a discussion of the differences in using participant observation as a data collection method by comparing the classic grounded theory methodology of Barney Glaser with the constructivist grounded theory methodology by Kathy Charmaz. Participant observations allow nursing researchers to experience activities and interactions directly in situ. However, using participant observations as a data collection method can be done in many ways, depending on the chosen grounded theory methodology, and may produce different results. This discussion shows that how the differences between using participant observations in classic and constructivist grounded theory can be considerable and that grounded theory researchers should adhere to the method descriptions of performing participant observations according to the selected grounded theory methodology to enhance the quality of research. © 2016 Nordic College of Caring Science.

The Institution of Sociological Theory in Canada.

PubMed

Guzman, Cinthya; Silver, Daniel

2018-02-01

Using theory syllabi and departmental data collected for three academic years, this paper investigates the institutional practice of theory in sociology departments across Canada. In particular, it examines the position of theory within the sociological curriculum, and how this varies among universities. Taken together, our analyses indicate that theory remains deeply institutionalized at the core of sociological education and Canadian sociologists' self-understanding; that theorists as a whole show some coherence in how they define themselves, but differ in various ways, especially along lines of region, intellectual background, and gender; that despite these differences, the classical versus contemporary heuristic largely cuts across these divides, as does the strongly ingrained position of a small group of European authors as classics of the discipline as a whole. Nevertheless, who is a classic remains an unsettled question, alternatives to the "classical versus contemporary" heuristic do exist, and theorists' syllabi reveal diverse "others" as potential candidates. Our findings show that the field of sociology is neither marked by universal agreement nor by absolute division when it comes to its theoretical underpinnings. To the extent that they reveal a unified field, the findings suggest that unity lies more in a distinctive form than in a distinctive content, which defines the space and structure of the field of sociology. © 2018 Canadian Sociological Association/La Société canadienne de sociologie.

On the effective field theory of intersecting D3-branes

NASA Astrophysics Data System (ADS)

Abbaspur, Reza

2018-05-01

We study the effective field theory of two intersecting D3-branes with one common dimension along the lines recently proposed in ref. [1]. We introduce a systematic way of deriving the classical effective action to arbitrary orders in perturbation theory. Using a proper renormalization prescription to handle logarithmic divergencies arising at all orders in the perturbation series, we recover the first order renormalization group equation of ref. [1] plus an infinite set of higher order equations. We show the consistency of the higher order equations with the first order one and hence interpret the first order result as an exact RG flow equation in the classical theory.

Ginzburg-Landau theory for the solid-liquid interface of bcc elements. II - Application to the classical one-component plasma, the Wigner crystal, and He-4

NASA Technical Reports Server (NTRS)

Zeng, X. C.; Stroud, D.

1989-01-01

The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.

Antigravity Acts on Photons

NASA Astrophysics Data System (ADS)

Brynjolfsson, Ari

2002-04-01

Einstein's general theory of relativity assumes that photons don't change frequency as they move from Sun to Earth. This assumption is correct in classical physics. All experiments proving the general relativity are in the domain of classical physics. This include the tests by Pound et al. of the gravitational redshift of 14.4 keV photons; the rocket experiments by Vessot et al.; the Galileo solar redshift experiments by Krisher et al.; the gravitational deflection of light experiments by Riveros and Vucetich; and delay of echoes of radar signals passing close to Sun as observed by Shapiro et al. Bohr's correspondence principle assures that quantum mechanical theory of general relativity agrees with Einstein's classical theory when frequency and gravitational field gradient approach zero, or when photons cannot interact with the gravitational field. When we treat photons as quantum mechanical particles; we find that gravitational force on photons is reversed (antigravity). This modified theory contradicts the equivalence principle, but is consistent with all experiments. Solar lines and distant stars are redshifted in accordance with author's plasma redshift theory. These changes result in a beautiful consistent cosmology.

Berry phase and anomalous transport of the composite fermions at the half-filled Landau level

NASA Astrophysics Data System (ADS)

Pan, W.; Kang, W.; Baldwin, K. W.; West, K. W.; Pfeiffer, L. N.; Tsui, D. C.

2017-12-01

The fractional quantum Hall effect (FQHE) in two-dimensional electron systems is an exotic, superfluid-like matter with an emergent topological order. From the consideration of the Aharonov-Bohm interaction between electrons and magnetic field, the ground state of a half-filled lowest Landau level is mathematically transformed to a Fermi sea of composite objects of electrons bound to two flux quanta, termed composite fermions (CFs). A strong support for the CF theories comes from experimental confirmation of the predicted Fermi surface at ν = 1/2 (where ν is the Landau level filling factor) from the detection of the Fermi wavevector in semi-classical geometrical resonance experiments. Recent developments in the theory of CFs have led to the prediction of a π Berry phase for the CF circling around the Fermi surface at half-filling. In this paper we provide experimental evidence for the detection of the Berry phase of CFs in the fractional quantum Hall effect. Our measurements of the Shubnikov-de Haas oscillations of CFs as a function carrier density at a fixed magnetic field provide strong support for the existence of a π Berry phase at ν = 1/2. We also discover that the conductivity of composite fermions at ν = 1/2 displays an anomalous linear density dependence, whose origin remains mysterious yet tantalizing.

Large discrepancies observed in theoretical studies of ion-impact ionization of the atomic targets at large momentum transfer

NASA Astrophysics Data System (ADS)

Ghorbani, Omid; Ghanbari-Adivi, Ebrahim

2017-12-01

A full quantum mechanical version of the three-body distorted wave-eikonal initial state (3DW-EIS) theory is developed to study of the single ionization of the atomic targets by ion impact at different momentum transfers. The calculations are performed both with and without including the internuclear interaction in the transition amplitude. For 16 \\text{Mev} \\text{O}7+ \\text{-He}~(1s2 ) and 24 \\text{Mev} \\text{O}8+\\text{-Li}~(2s ) collisions, the emission of the active electron into the scattering plane is considered and the fully differential cross-sections (FDCSs) are calculated for a fixed value of the ejected electron energy and a variety of momentum transfers. For both the specified collision systems, the obtained results are compared with the experimental data and with the cross-sections obtained using the semi-classical continuum distorted wave-eikonal initial state (CDW-EIS) approach. For 16 \\text{Mev} \\text{O}7+ \\text{-He}~(1s^2) , we also compared the results with those of a four-body three-Coulomb-wave (3CW) model. In general, we find some large discrepancies between the results obtained by different theories. These discrepancies are much more significant at larger momentum transfers. Also, for some ranges of the electron emission angles the results are much more sensitive to the internuclear interaction to be either turned on or off.

Multiscale Experimental and Theoretical Investigations of Spin Crossover FeII Complexes: Examples of [Fe(phen)2(NCS)2] and [Fe(PM-BiA)2(NCS)2

PubMed Central

Matar, Samir F.; Guionneau, Philippe; Chastanet, Guillaume

2015-01-01

For spin crossover (SCO) complexes, computation results are reported and confirmed with experiments at multiscale levels of the isolated molecule and extended solid on the one hand and theory on the other hand. The SCO phenomenon which characterizes organometallics based on divalent iron in an octahedral FeN6-like environment with high spin (HS) and low spin (LS) states involves the LS/HS switching at the cost of small energies provided by temperature, pressure or light, the latter connected with Light-Induced Excited Spin-State Trapping (LIESST) process. Characteristic infra red (IR) and Raman vibration frequencies are computed within density functional theory (DFT) framework. In [Fe(phen)2(NCS)2] a connection of selected frequencies is established with an ultra-fast light-induced LS → HS photoswitching mechanism. In the extended solid, density of state DOS and electron localization function (ELF) are established for both LS and HS forms, leading to characterizion of the compound as an insulator in both spin states with larger gaps for LS configuration, while keeping molecular features in the solid. In [Fe(PM-BiA)2(NCS)2], by combining DFT and classical molecular dynamics, the properties and the domains of existence of the different phases are obtained by expressing the potential energy surfaces in a short range potential for Fe–N interactions. Applying such Fe–N potentials inserted in a classical force field and carrying out molecular dynamics (MD) in so-called “semi-classical MD” calculations, lead to the relative energies of HS/LS configurations of the crystal and to the assessment of the experimental (P, T) phase diagram. PMID:25686037

Improving Measurement in Health Education and Health Behavior Research Using Item Response Modeling: Comparison with the Classical Test Theory Approach

ERIC Educational Resources Information Center

Wilson, Mark; Allen, Diane D.; Li, Jun Corser

2006-01-01

This paper compares the approach and resultant outcomes of item response models (IRMs) and classical test theory (CTT). First, it reviews basic ideas of CTT, and compares them to the ideas about using IRMs introduced in an earlier paper. It then applies a comparison scheme based on the AERA/APA/NCME "Standards for Educational and…

The Reliability and Precision of Total Scores and IRT Estimates as a Function of Polytomous IRT Parameters and Latent Trait Distribution

ERIC Educational Resources Information Center

Culpepper, Steven Andrew

2013-01-01

A classic topic in the fields of psychometrics and measurement has been the impact of the number of scale categories on test score reliability. This study builds on previous research by further articulating the relationship between item response theory (IRT) and classical test theory (CTT). Equations are presented for comparing the reliability and…

The Effects of Academic and Interpersonal Stress on Dating Violence among College Students: A Test of Classical Strain Theory

ERIC Educational Resources Information Center

Mason, Brandon; Smithey, Martha

2012-01-01

This study examines Merton's Classical Strain Theory (1938) as a causative factor in intimate partner violence among college students. We theorize that college students experience general life strain and cumulative strain as they pursue the goal of a college degree. We test this strain on the likelihood of using intimate partner violence. Strain…

A Classical Test Theory Analysis of the Light and Spectroscopy Concept Inventory National Study Data Set

ERIC Educational Resources Information Center

Schlingman, Wayne M.; Prather, Edward E.; Wallace, Colin S.; Brissenden, Gina; Rudolph, Alexander L.

2012-01-01

This paper is the first in a series of investigations into the data from the recent national study using the Light and Spectroscopy Concept Inventory (LSCI). In this paper, we use classical test theory to form a framework of results that will be used to evaluate individual item difficulties, item discriminations, and the overall reliability of the…

Classical closure theory and Lam's interpretation of epsilon-RNG

NASA Technical Reports Server (NTRS)

Zhou, YE

1995-01-01

Lam's phenomenological epsilon-renormalization group (RNG) model is quite different from the other members of that group. It does not make use of the correspondence principle and the epsilon-expansion procedure. We demonstrate that Lam's epsilon-RNG model is essentially the physical space version of the classical closure theory in spectral space and consider the corresponding treatment of the eddy viscosity and energy backscatter.

New variables for classical and quantum gravity

NASA Technical Reports Server (NTRS)

Ashtekar, Abhay

1986-01-01

A Hamiltonian formulation of general relativity based on certain spinorial variables is introduced. These variables simplify the constraints of general relativity considerably and enable one to imbed the constraint surface in the phase space of Einstein's theory into that of Yang-Mills theory. The imbedding suggests new ways of attacking a number of problems in both classical and quantum gravity. Some illustrative applications are discussed.

An Analysis of Cross Racial Identity Scale Scores Using Classical Test Theory and Rasch Item Response Models

ERIC Educational Resources Information Center

Sussman, Joshua; Beaujean, A. Alexander; Worrell, Frank C.; Watson, Stevie

2013-01-01

Item response models (IRMs) were used to analyze Cross Racial Identity Scale (CRIS) scores. Rasch analysis scores were compared with classical test theory (CTT) scores. The partial credit model demonstrated a high goodness of fit and correlations between Rasch and CTT scores ranged from 0.91 to 0.99. CRIS scores are supported by both methods.…

Conveying the Complex: Updating U.S. Joint Systems Analysis Doctrine with Complexity Theory

DTIC Science & Technology

2013-12-10

screech during a public address, or sustain and amplify it during a guitar solo. Since the systems are nonlinear, understanding cause and effect... Classics , 2007), 12. 34 those frames.58 A technique to cope with the potentially confusing...Reynolds, Paul Davidson. A Primer in Theory Construction. Boston: Allyn and Bacon Classics , 2007. Riolo, Rick L. “The Effects and Evolution of Tag

Quantum kinetic theory of the filamentation instability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bret, A.; Haas, F.

2011-07-15

The quantum electromagnetic dielectric tensor for a multi-species plasma is re-derived from the gauge-invariant Wigner-Maxwell system and presented under a form very similar to the classical one. The resulting expression is then applied to a quantum kinetic theory of the electromagnetic filamentation instability. Comparison is made with the quantum fluid theory including a Bohm pressure term and with the cold classical plasma result. A number of analytical expressions are derived for the cutoff wave vector, the largest growth rate, and the most unstable wave vector.

A classical density-functional theory for describing water interfaces.

PubMed

Hughes, Jessica; Krebs, Eric J; Roundy, David

2013-01-14

We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fluid theory variable range (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures and is computationally efficient, comparable to the cost of FMT itself. We demonstrate our functional by applying it to systems composed of two hard rods, four hard rods arranged in a square, and hard spheres in water.

Geometry, topology, and string theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Varadarajan, Uday

A variety of scenarios are considered which shed light upon the uses and limitations of classical geometric and topological notions in string theory. The primary focus is on situations in which D-brane or string probes of a given classical space-time see the geometry quite differently than one might naively expect. In particular, situations in which extra dimensions, non-commutative geometries as well as other non-local structures emerge are explored in detail. Further, a preliminary exploration of such issues in Lorentzian space-times with non-trivial causal structures within string theory is initiated.

Above-Threshold Ionization by an Elliptically Polarized Field: Quantum Tunneling Interferences and Classical Dodging

NASA Astrophysics Data System (ADS)

Paulus, G. G.; Zacher, F.; Walther, H.; Lohr, A.; Becker, W.; Kleber, M.

1998-01-01

Measurements of above-threshold ionization electron spectra in an elliptically polarized field as a function of the ellipticity are presented. In the rescattering regime, electron yields quickly drop with increasing ellipticity. The yields of lower-energy electrons rise again when circular polarization is approached. A classical explanation for these effects is provided. Additional local maxima in the yields of lower-energy electrons can be interpreted as being due to interferences of electron trajectories that tunnel out at different times within one cycle of the field.

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cotton, Stephen J.; Miller, William H., E-mail: millerwh@berkeley.edu

A recently described symmetrical windowing methodology [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] for quasi-classical trajectory simulations is applied here to the Meyer-Miller [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] model for the electronic degrees of freedom in electronically non-adiabatic dynamics. Results generated using this classical approach are observed to be in very good agreement with accurate quantum mechanical results for a variety of test applications, including problems where coherence effects are significant such as the challenging asymmetric spin-boson system.

Communication: Note on detailed balance in symmetrical quasi-classical models for electronically non-adiabatic dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, William H., E-mail: millerwh@berkeley.edu; Cotton, Stephen J., E-mail: StephenJCotton47@gmail.com

2015-04-07

It is noted that the recently developed symmetrical quasi-classical (SQC) treatment of the Meyer-Miller (MM) model for the simulation of electronically non-adiabatic dynamics provides a good description of detailed balance, even though the dynamics which results from the classical MM Hamiltonian is “Ehrenfest dynamics” (i.e., the force on the nuclei is an instantaneous coherent average over all electronic states). This is seen to be a consequence of the SQC windowing methodology for “processing” the results of the trajectory calculation. For a particularly simple model discussed here, this is shown to be true regardless of the choice of windowing function employedmore » in the SQC model, and for a more realistic full classical molecular dynamics simulation, it is seen to be maintained correctly for very long time.« less

Steering Quantum States Towards Classical Bohr-Like Orbits

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dunning, F. B.; Reinhold, Carlos O; Yoshida, S.

2010-01-01

This article furnishes an introduction to the properties of time-dependent electronic wavefunctions in atoms and to physics at the interface between the quantum and classical worlds. We describe how, almost 100 years after the introduction of the Bohr model of the atom, it is now possible using pulsed electric fields to create in the laboratory localized wavepackets in high-n (n ~ 300) Rydberg atoms that travel in near-circular Bohr-like orbits mimicking the behavior of a classical electron. The control protocols employed are explained with the aid of quantum and classical dynamics. Remarkably, while many aspects of the underlying behavior canmore » be described using classical arguments, even at n ~ 300 purely quantum effects such as revivals can be seen.« less

Gravitational tides in the outer planets. I - Implications of classical tidal theory. II - Interior calculations and estimation of the tidal dissipation factor

NASA Technical Reports Server (NTRS)

Ioannou, Petros J.; Lindzen, Richard S.

1993-01-01

Classical tidal theory is applied to the atmospheres of the outer planets. The tidal geopotential due to satellites of the outer planets is discussed, and the solution of Laplace's tidal equation for Hough modes appropriate to tides on the outer planets is examined. The vertical structure of tidal modes is described, noting that only relatively high-order meridional mode numbers can propagate vertically with growing amplitude. Expected magnitudes for tides in the visible atmosphere of Jupiter are discussed. The classical theory is extended to planetary interiors taking the effects of spherically and self-gravity into account. The thermodynamic structure of Jupiter is described and the WKB theory of the vertical structure equation is presented. The regions for which inertial, gravity, and acoustic oscillations are possible are delineated. The case of a planet with a neutral interior is treated, discussing the various atmospheric boundary conditions and showing that the tidal response is small.

Physics of automated driving in framework of three-phase traffic theory.

PubMed

Kerner, Boris S

2018-04-01

We have revealed physical features of automated driving in the framework of the three-phase traffic theory for which there is no fixed time headway to the preceding vehicle. A comparison with the classical model approach to automated driving for which an automated driving vehicle tries to reach a fixed (desired or "optimal") time headway to the preceding vehicle has been made. It turns out that automated driving in the framework of the three-phase traffic theory can exhibit the following advantages in comparison with the classical model of automated driving: (i) The absence of string instability. (ii) Considerably smaller speed disturbances at road bottlenecks. (iii) Automated driving vehicles based on the three-phase theory can decrease the probability of traffic breakdown at the bottleneck in mixed traffic flow consisting of human driving and automated driving vehicles; on the contrary, even a single automated driving vehicle based on the classical approach can provoke traffic breakdown at the bottleneck in mixed traffic flow.

Physics of automated driving in framework of three-phase traffic theory

NASA Astrophysics Data System (ADS)

Kerner, Boris S.

2018-04-01

We have revealed physical features of automated driving in the framework of the three-phase traffic theory for which there is no fixed time headway to the preceding vehicle. A comparison with the classical model approach to automated driving for which an automated driving vehicle tries to reach a fixed (desired or "optimal") time headway to the preceding vehicle has been made. It turns out that automated driving in the framework of the three-phase traffic theory can exhibit the following advantages in comparison with the classical model of automated driving: (i) The absence of string instability. (ii) Considerably smaller speed disturbances at road bottlenecks. (iii) Automated driving vehicles based on the three-phase theory can decrease the probability of traffic breakdown at the bottleneck in mixed traffic flow consisting of human driving and automated driving vehicles; on the contrary, even a single automated driving vehicle based on the classical approach can provoke traffic breakdown at the bottleneck in mixed traffic flow.

Urns and Chameleons: two metaphors for two different types of measurements

NASA Astrophysics Data System (ADS)

Accardi, Luigi

2013-09-01

The awareness of the physical possibility of models of space, alternative with respect to the Euclidean one, begun to emerge towards the end of the 19-th century. At the end of the 20-th century a similar awareness emerged concerning the physical possibility of models of the laws of chance alternative with respect to the classical probabilistic models (Kolmogorov model). In geometry the mathematical construction of several non-Euclidean models of space preceded of about one century their applications in physics, which came with the theory of relativity. In physics the opposite situation took place. In fact, while the first example of non Kolmogorov probabilistic models emerged in quantum physics approximately one century ago, at the beginning of 1900, the awareness of the fact that this new mathematical formalism reflected a new mathematical model of the laws of chance had to wait until the early 1980's. In this long time interval the classical and the new probabilistic models were both used in the description and the interpretation of quantum phenomena and negatively interfered with each other because of the absence (for many decades) of a mathematical theory that clearly delimited the respective domains of application. The result of this interference was the emergence of the so-called the "paradoxes of quantum theory". For several decades there have been many different attempts to solve these paradoxes giving rise to what K. Popper baptized "the great quantum muddle": a debate which has been at the core of the philosophy of science for more than 50 years. However these attempts have led to contradictions between the two fundamental theories of the contemporary physical: the quantum theory and the theory of the relativity. Quantum probability identifies the reason of the emergence of non Kolmogorov models, and therefore of the so-called the paradoxes of quantum theory, in the difference between the notion of passive measurements like "reading pre-existent properties" (urn metaphor) and measurements consisting in reading "a response to an interaction" (chameleon metaphor). The non-trivial point is that one can prove that, while the urn scheme cannot lead to empirical data outside of classic probability, response based measurements can give rise to non classical statistics. The talk will include entirely classical examples of non classical statistics and potential applications to economic, sociological or biomedical phenomena.

Coordinate space translation technique for simulation of electronic process in the ion-atom collision.

PubMed

Wang, Feng; Hong, Xuhai; Wang, Jian; Kim, Kwang S

2011-04-21

Recently we developed a theoretical model of ion-atom collisions, which was made on the basis of a time-dependent density functional theory description of the electron dynamics and a classical treatment of the heavy particle motion. Taking advantage of the real-space grid method, we introduce a "coordinate space translation" technique to allow one to focus on a certain space of interest such as the region around the projectile or the target. Benchmark calculations are given for collisions between proton and oxygen over a wide range of impact energy. To extract the probability of charge transfer, the formulation of Lüdde and Dreizler [J. Phys. B 16, 3973 (1983)] has been generalized to ensemble-averaging application in the particular case of O((3)P). Charge transfer total cross sections are calculated, showing fairly good agreements between experimental data and present theoretical results.

Unfolding an electronic integrate-and-fire circuit.

PubMed

Carrillo, Humberto; Hoppensteadt, Frank

2010-01-01

Many physical and biological phenomena involve accumulation and discharge processes that can occur on significantly different time scales. Models of these processes have contributed to understand excitability self-sustained oscillations and synchronization in arrays of oscillators. Integrate-and-fire (I+F) models are popular minimal fill-and-flush mathematical models. They are used in neuroscience to study spiking and phase locking in single neuron membranes, large scale neural networks, and in a variety of applications in physics and electrical engineering. We show here how the classical first-order I+F model fits into the theory of nonlinear oscillators of van der Pol type by demonstrating that a particular second-order oscillator having small parameters converges in a singular perturbation limit to the I+F model. In this sense, our study provides a novel unfolding of such models and it identifies a constructible electronic circuit that is closely related to I+F.

The problem of deriving the field-induced thermal emission in Poole-Frenkel theories

NASA Astrophysics Data System (ADS)

Ongaro, R.; Pillonnet, A.

1992-10-01

A discussion is made of the legitimity of implementing the usual model of field-assisted release of electrons, over the lowered potential barrier of donors. It is stressed that no reliable interpretation can avail for the usual modelling of wells, on which Poole-Frenkel (PF) derivations are established. This is so because there does not seem to exist reliable ways of implanting a Coulomb potential well in the gap of a material. In an attempt to bridge the gap between the classical potential-energy approaches and the total-energy approach of Mahapatra and Roy, a Bohr-type model of wells is proposed. In addition, a brief review of quantum treatments of electronic transport in materials is presented, in order to see if more reliable ways of approaching PF effect can be derived on undisputable bases. Finally, it is concluded that, presently, PF effect can be established safely neither theoretically nor experimentally.

Can there be massive photons? A pedagogical glance at the origin of mass

NASA Astrophysics Data System (ADS)

Robles, P.; Claro, F.

2012-09-01

Among the most startling experiences a student encounters is learning that, unlike electrons and other elementary particles, photons have no mass. Under certain circumstances, however, the light quantum behaves as if it did have a finite mass. Starting from Maxwell's equations, we discuss how this arises when light interacts with a charged plasma, or travels along a waveguide. The motion of such photons is analysed using kinematic concepts of special relativity, and we show how a cutoff frequency for effective propagation appears. Seeing how an environment may yield an apparent dynamic mass to the photon paves the way for later understanding: might the Higgs boson field provide other particles, such as the electron, with a mass? This paper is addressed to mid-level physics students, teachers and lecturers, requiring only a knowledge of classical electromagnetic and special relativity theories.

Kinetic energy spectra in thermionic emission from small tungsten cluster anions: evidence for nonclassical electron capture.

PubMed

Concina, Bruno; Baguenard, Bruno; Calvo, Florent; Bordas, Christian

2010-03-14

The delayed electron emission from small mass-selected anionic tungsten clusters W(n)(-) has been studied for sizes in the range 9 < or = n < or = 21. Kinetic energy spectra have been measured for delays of about 100 ns after laser excitation by a velocity-map imaging spectrometer. They are analyzed in the framework of microreversible statistical theories. The low-energy behavior shows some significant deviations with respect to the classical Langevin capture model, which we interpret as possibly due to the influence of quantum dynamical effects such as tunneling through the centrifugal barrier, rather than shape effects. The cluster temperature has been extracted from both the experimental kinetic energy spectrum and the absolute decay rate. Discrepancies between the two approaches suggest that the sticking probability can be as low as a few percent for the smallest clusters.

Polarized iridescence of the multilayered elytra of the Japanese jewel beetle, Chrysochroa fulgidissima

PubMed Central

Stavenga, Doekele G.; Wilts, Bodo D.; Leertouwer, Hein L.; Hariyama, Takahiko

2011-01-01

The elytra of the Japanese jewel beetle Chrysochroa fulgidissima are metallic green with purple stripes. Scanning electron microscopy and atomic force microscopy demonstrated that the elytral surface is approximately flat. The accordingly specular green and purple areas have, with normal illumination, 100–150 nm broad reflectance bands, peaking at about 530 and 700 nm. The bands shift progressively towards shorter wavelengths with increasing oblique illumination, and the reflection then becomes highly polarized. Transmission electron microscopy revealed that the epicuticle of the green and purple areas consists of stacks of 16 and 12 layers, respectively. Assuming gradient refractive index values of the layers between 1.6 and 1.7 and applying the classical multilayer theory allowed modelling of the measured polarization- and angle-dependent reflectance spectra. The extreme polarized iridescence exhibited by the elytra of the jewel beetle may have a function in intraspecific recognition. PMID:21282175

Impact of amorphization on the electronic properties of Zn-Ir-O systems.

PubMed

Muñoz Ramo, David; Bristowe, Paul D

2016-09-01

We analyze the geometry and electronic structure of a series of amorphous Zn-Ir-O systems using classical molecular dynamics followed by density functional theory taking into account two different charge states of Ir (+3 and  +4). The structures obtained consist of a matrix of interconnected metal-oxygen polyhedra, with Zn adopting preferentially a coordination of 4 and Ir a mixture of coordinations between 4 and 6 that depend on the charge state of Ir and its concentration. The amorphous phases display reduced band gaps compared to crystalline ZnIr2O4 and exhibit localized states near the band edges, which harm their transparency and hole mobility. Increasing amounts of Ir in the Ir(4+) phases decrease the band gap further while not altering it significantly in the Ir(3+) phases. The results are consistent with recent transmittance and resistivity measurements.

Ab Initio Investigations of High-Pressure Melting of Dense Lithium

NASA Astrophysics Data System (ADS)

Clay, Raymond; Morales, Miguel; Bonev, Stanimir

Lithium at ambient conditions is the simplest alkali metal and exhibits textbook nearly-free electron behavior. As the density is increased, however, significant core/valence overlap leads to surprisingly complex chemistry. We have systematically investigated the phase diagram of lithium at pressures ranging between two and six million atmospheres. Through a combination of density functional theory based path-integral and classical molecular dynamics simulations, we have investigated the impact of both nuclear quantum effects and anharmonicity on the melting line and solid phase boundaries. We also investigate how the inclusion of nuclear quantum effects and approximations in the treatment of electronic exchange-correlation impact the robustness of previous predictions of tetrahedral clustering in dense liquid Li. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Thinking Like a Chemist: Intuition in Thermoelectric Materials.

PubMed

Zeier, Wolfgang G; Zevalkink, Alex; Gibbs, Zachary M; Hautier, Geoffroy; Kanatzidis, Mercouri G; Snyder, G Jeffrey

2016-06-06

The coupled transport properties required to create an efficient thermoelectric material necessitates a thorough understanding of the relationship between the chemistry and physics in a solid. We approach thermoelectric material design using the chemical intuition provided by molecular orbital diagrams, tight binding theory, and a classic understanding of bond strength. Concepts such as electronegativity, band width, orbital overlap, bond energy, and bond length are used to explain trends in electronic properties such as the magnitude and temperature dependence of band gap, carrier effective mass, and band degeneracy and convergence. The lattice thermal conductivity is discussed in relation to the crystal structure and bond strength, with emphasis on the importance of bond length. We provide an overview of how symmetry and bonding strength affect electron and phonon transport in solids, and how altering these properties may be used in strategies to improve thermoelectric performance. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations

NASA Astrophysics Data System (ADS)

Kurban, Mustafa; Erkoç, Şakir

2017-04-01

Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that, using optimized geometries obtained, excess charge on atoms, dipole moments, highest occupied molecular orbitals, lowest unoccupied molecular orbitals, HOMO-LUMO gaps (Eg) , total energies, spin density and the density of states (DOS) have been calculated with DFT. Simulation results such as heat capacity and segregation formation are compared with experimental bulk and theoretical results.

Towards the Identification of the Keeper Erosion Cause(s): Numerical Simulations of the Plasma and Neutral Gas Using the Global Cathode Model OrCa2D-II

NASA Technical Reports Server (NTRS)

Mikellides, Ioannis G.; Katz, Ira; Goebel, Dan M.; Jameson, Kristina K.

2006-01-01

Numerical simulations with the time-dependent Orificed Cathode (OrCa2D-II) computer code show that classical enhancements of the plasma resistivity can not account for the elevated electron temperatures and steep plasma potential gradients measured in the plume of a 25-27.5 A discharge hollow cathode. The cathode, which employs a 0.11-in diameter orifice, was operated at 5.5 sccm without an applied magnetic field using two different anode geometries. It is found that anomalous resistivity based on electron-driven instabilities improves the comparison between theory and experiment. It is also estimated that other effects such as the Hall-effect from the self-induced magnetic field, not presently included in OrCa2D-II, may contribute to the constriction of the current density streamlines thus explaining the higher plasma densities observed along the centerline.

The sociobiology of genes: the gene's eye view as a unifying behavioural-ecological framework for biological evolution.

PubMed

De Tiège, Alexis; Van de Peer, Yves; Braeckman, Johan; Tanghe, Koen B

2017-11-22

Although classical evolutionary theory, i.e., population genetics and the Modern Synthesis, was already implicitly 'gene-centred', the organism was, in practice, still generally regarded as the individual unit of which a population is composed. The gene-centred approach to evolution only reached a logical conclusion with the advent of the gene-selectionist or gene's eye view in the 1960s and 1970s. Whereas classical evolutionary theory can only work with (genotypically represented) fitness differences between individual organisms, gene-selectionism is capable of working with fitness differences among genes within the same organism and genome. Here, we explore the explanatory potential of 'intra-organismic' and 'intra-genomic' gene-selectionism, i.e., of a behavioural-ecological 'gene's eye view' on genetic, genomic and organismal evolution. First, we give a general outline of the framework and how it complements the-to some extent-still 'organism-centred' approach of classical evolutionary theory. Secondly, we give a more in-depth assessment of its explanatory potential for biological evolution, i.e., for Darwin's 'common descent with modification' or, more specifically, for 'historical continuity or homology with modular evolutionary change' as it has been studied by evolutionary developmental biology (evo-devo) during the last few decades. In contrast with classical evolutionary theory, evo-devo focuses on 'within-organism' developmental processes. Given the capacity of gene-selectionism to adopt an intra-organismal gene's eye view, we outline the relevance of the latter model for evo-devo. Overall, we aim for the conceptual integration between the gene's eye view on the one hand, and more organism-centred evolutionary models (both classical evolutionary theory and evo-devo) on the other.

Nonlinear effects in evolution - an ab initio study: A model in which the classical theory of evolution occurs as a special case.

PubMed

Clerc, Daryl G

2016-07-21

An ab initio approach was used to study the molecular-level interactions that connect gene-mutation to changes in an organism׳s phenotype. The study provides new insights into the evolutionary process and presents a simplification whereby changes in phenotypic properties may be studied in terms of the binding affinities of the chemical interactions affected by mutation, rather than by correlation to the genes. The study also reports the role that nonlinear effects play in the progression of organs, and how those effects relate to the classical theory of evolution. Results indicate that the classical theory of evolution occurs as a special case within the ab initio model - a case having two attributes. The first attribute: proteins and promoter regions are not shared among organs. The second attribute: continuous limiting behavior exists in the physical properties of organs as well as in the binding affinity of the associated chemical interactions, with respect to displacements in the chemical properties of proteins and promoter regions induced by mutation. Outside of the special case, second-order coupling contributions are significant and nonlinear effects play an important role, a result corroborated by analyses of published activity levels in binding and transactivation assays. Further, gradations in the state of perfection of an organ may be small or large depending on the type of mutation, and not necessarily closely-separated as maintained by the classical theory. Results also indicate that organs progress with varying degrees of interdependence, the likelihood of successful mutation decreases with increasing complexity of the affected chemical system, and differences between the ab initio model and the classical theory increase with increasing complexity of the organism. Copyright © 2016 The Author. Published by Elsevier Ltd.. All rights reserved.

The Basics: What's Essential about Theory for Community Development Practice?

ERIC Educational Resources Information Center

Hustedde, Ronald J.; Ganowicz, Jacek

2002-01-01

Relates three classical theories (structural functionalism, conflict theory, symbolic interactionism) to fundamental concerns of community development (structure, power, and shared meaning). Links these theories to Giddens' structuration theory, which connects macro and micro structures and community influence on change through cultural norms.…

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dimitrijević, Dragoljub D., E-mail: ddrag@pmf.ni.ac.rs; Djordjević, Goran S., E-mail: ddrag@pmf.ni.ac.rs; Milošević, Milan, E-mail: ddrag@pmf.ni.ac.rs

2014-11-24

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

The Classical Theory of Light Colors: a Paradigm for Description of Particle Interactions

NASA Astrophysics Data System (ADS)

Mazilu, Nicolae; Agop, Maricel; Gatu, Irina; Iacob, Dan Dezideriu; Butuc, Irina; Ghizdovat, Vlad

2016-06-01

The color is an interaction property: of the interaction of light with matter. Classically speaking it is therefore akin to the forces. But while forces engendered the mechanical view of the world, the colors generated the optical view. One of the modern concepts of interaction between the fundamental particles of matter - the quantum chromodynamics - aims to fill the gap between mechanics and optics, in a specific description of strong interactions. We show here that this modern description of the particle interactions has ties with both the classical and quantum theories of light, regardless of the connection between forces and colors. In a word, the light is a universal model in the description of matter. The description involves classical Yang-Mills fields related to color.

Pressure broadening of the electric dipole and Raman lines of CO2 by argon: Stringent test of the classical impact theory at different temperatures on a benchmark system

NASA Astrophysics Data System (ADS)

Ivanov, Sergey V.; Buzykin, Oleg G.

2016-12-01

A classical approach is applied to calculate pressure broadening coefficients of CO2 vibration-rotational spectral lines perturbed by Ar. Three types of spectra are examined: electric dipole (infrared) absorption; isotropic and anisotropic Raman Q branches. Simple and explicit formulae of the classical impact theory are used along with exact 3D Hamilton equations for CO2-Ar molecular motion. The calculations utilize vibrationally independent most accurate ab initio potential energy surface (PES) of Hutson et al. expanded in Legendre polynomial series up to lmax = 24. New improved algorithm of classical rotational frequency selection is applied. The dependences of CO2 half-widths on rotational quantum number J up to J=100 are computed for the temperatures between 77 and 765 K and compared with available experimental data as well as with the results of fully quantum dynamical calculations performed on the same PES. To make the picture complete, the predictions of two independent variants of the semi-classical Robert-Bonamy formalism for dipole absorption lines are included. This method. however, has demonstrated poor accuracy almost for all temperatures. On the contrary, classical broadening coefficients are in excellent agreement both with measurements and with quantum results at all temperatures. The classical impact theory in its present variant is capable to produce quickly and accurately the pressure broadening coefficients of spectral lines of linear molecules for any J value (including high Js) using full-dimensional ab initio - based PES in the cases where other computational methods are either extremely time consuming (like the quantum close coupling method) or give erroneous results (like semi-classical methods).

The polymer physics of single DNA confined in nanochannels.

PubMed

Dai, Liang; Renner, C Benjamin; Doyle, Patrick S

2016-06-01

In recent years, applications and experimental studies of DNA in nanochannels have stimulated the investigation of the polymer physics of DNA in confinement. Recent advances in the physics of confined polymers, using DNA as a model polymer, have moved beyond the classic Odijk theory for the strong confinement, and the classic blob theory for the weak confinement. In this review, we present the current understanding of the behaviors of confined polymers while briefly reviewing classic theories. Three aspects of confined DNA are presented: static, dynamic, and topological properties. The relevant simulation methods are also summarized. In addition, comparisons of confined DNA with DNA under tension and DNA in semidilute solution are made to emphasize universal behaviors. Finally, an outlook of the possible future research for confined DNA is given. Copyright © 2015 Elsevier B.V. All rights reserved.

Classical and non-classical effective medium theories: New perspectives

NASA Astrophysics Data System (ADS)

Tsukerman, Igor

2017-05-01

Future research in electrodynamics of periodic electromagnetic composites (metamaterials) can be expected to produce sophisticated homogenization theories valid for any composition and size of the lattice cell. The paper outlines a promising path in that direction, leading to non-asymptotic and nonlocal homogenization models, and highlights aspects of homogenization that are often overlooked: the finite size of the sample and the role of interface boundaries. Classical theories (e.g. Clausius-Mossotti, Maxwell Garnett), while originally derived from a very different set of ideas, fit well into the proposed framework. Nonlocal effects can be included in the model, making an order-of-magnitude accuracy improvements possible. One future challenge is to determine what effective parameters can or cannot be obtained for a given set of constituents of a metamaterial lattice cell, thereby delineating the possible from the impossible in metamaterial design.

Stix Award: The ponderomotive effect beyond the ponderomotive force

NASA Astrophysics Data System (ADS)

Dodin, I. Y.

2014-10-01

The classical ponderomotive effect (PE) is typically understood as the nonlinear time-average force produced by a rapidly oscillating electromagnetic field on a nonresonant particle. It is instructive to contrast this understanding with the common quantum interpretation of the PE as the ac Stark shift, i.e., phase modulation, or a Kerr effect experienced by the wave function. Then the PE is naturally extended from particles to waves and can be calculated efficiently in general settings, including for strongly nonlinear interactions and resonant dynamics. In particular, photons (plasmons, etc.) are hence seen to have polarizability and contribute to the linear dielectric tensor exactly like ``true'' particles such as electrons and ions. The talk will briefly review the underlying variational theory and some nonintuitive PE-based techniques of wave and particle manipulation that the theory predicts. It will also be shown that the PE can be understood as the cause for the basic properties of both linear and nonlinear waves in plasma, including their dispersion, energy-momentum transport, and various modulational instabilities. Linear collisionless dissipation (both on particles and classical waves, treated on the same footing) also appears merely as a special case of the modulational dynamics. The work was supported by NNSA grant DE274-FG52-08NA28553, DOE contract DE-AC02-09CH11466, and DTRA grant HDTRA1-11-1-0037.

Accuracy of a Classical Test Theory-Based Procedure for Estimating the Reliability of a Multistage Test. Research Report. ETS RR-17-02

ERIC Educational Resources Information Center

Kim, Sooyeon; Livingston, Samuel A.

2017-01-01

The purpose of this simulation study was to assess the accuracy of a classical test theory (CTT)-based procedure for estimating the alternate-forms reliability of scores on a multistage test (MST) having 3 stages. We generated item difficulty and discrimination parameters for 10 parallel, nonoverlapping forms of the complete 3-stage test and…

Linear and angular coherence momenta in the classical second-order coherence theory of vector electromagnetic fields.

PubMed

Wang, Wei; Takeda, Mitsuo

2006-09-01

A new concept of vector and tensor densities is introduced into the general coherence theory of vector electromagnetic fields that is based on energy and energy-flow coherence tensors. Related coherence conservation laws are presented in the form of continuity equations that provide new insights into the propagation of second-order correlation tensors associated with stationary random classical electromagnetic fields.

Application of ply level analysis to flexural wave propagation

NASA Astrophysics Data System (ADS)

Valisetty, R. R.; Rehfield, L. W.

1988-10-01

A brief survey is presented of the shear deformation theories of laminated plates. It indicates that there are certain non-classical influences that affect bending-related behavior in the same way as do the transverse shear stresses. They include bending- and stretching-related section warping and the concomitant non-classical surface parallel stress contributions and the transverse normal stress. A bending theory gives significantly improved performance if these non-classical affects are incorporated. The heterogeneous shear deformations that are characteristic of laminates with highly dissimilar materials, however, require that attention be paid to the modeling of local rotations. In this paper, it is shown that a ply level analysis can be used to model such disparate shear deformations. Here, equilibrium of each layer is analyzed separately. Earlier applications of this analysis include free-edge laminate stresses. It is now extended to the study of flexural wave propagation in laminates. A recently developed homogeneous plate theory is used as a ply level model. Due consideration is given to the non-classical influences and no shear correction factors are introduced extraneously in this theory. The results for the lowest flexural mode of travelling planar harmonic waves indicate that this approach is competitive and yields better results for certain laminates.

Observation of matter wave beat phenomena in the macrodomain for electrons moving along a magnetic field

NASA Astrophysics Data System (ADS)

Varma, Ram K.; Punithavelu, A. M.; Banerjee, S. B.

2002-02-01

We report here the observations that exhibit the existence of matter wave phenomena with wavelength in the macrodomain of a few centimeters, for electrons moving along a magnetic field from an electron gun to a collector plate situated behind a grounded grid. These are in accordance with the predictions of a quantumlike theory for charged particles in the classical macrodomain, given by one of the authors [R. K. Varma, Phys. Rev. A 31, 3951 (1985)] with a recent generalization [R. K. Varma, Phys. Rev. E 64, 036608 (2001)]. The beats correspond to two closely spaced ``frequencies'' in the system, with the beat frequency given, in accordance with the characteristics of a wave phenomena, by the difference between the two frequencies. The beats ride as a modulation over a discrete energy band structure obtained with only one frequency present. The frequency here corresponds to the distance between the electron gun and the detector plate as it characterizes the variation in the energy band structure as the electron energy is swept. The second ``frequency'' corresponds to the gun-grid distance. These observations of the beats of matter waves in this experiment, with characteristics in accordance with the wave algorithm, then establish unambiguously the existence of macroscopic matter waves for electrons propagating along a magnetic field.

Survival and weak chaos.

PubMed

Nee, Sean

2018-05-01

Survival analysis in biology and reliability theory in engineering concern the dynamical functioning of bio/electro/mechanical units. Here we incorporate effects of chaotic dynamics into the classical theory. Dynamical systems theory now distinguishes strong and weak chaos. Strong chaos generates Type II survivorship curves entirely as a result of the internal operation of the system, without any age-independent, external, random forces of mortality. Weak chaos exhibits (a) intermittency and (b) Type III survivorship, defined as a decreasing per capita mortality rate: engineering explicitly defines this pattern of decreasing hazard as 'infant mortality'. Weak chaos generates two phenomena from the normal functioning of the same system. First, infant mortality- sensu engineering-without any external explanatory factors, such as manufacturing defects, which is followed by increased average longevity of survivors. Second, sudden failure of units during their normal period of operation, before the onset of age-dependent mortality arising from senescence. The relevance of these phenomena encompasses, for example: no-fault-found failure of electronic devices; high rates of human early spontaneous miscarriage/abortion; runaway pacemakers; sudden cardiac death in young adults; bipolar disorder; and epilepsy.

Survival and weak chaos

PubMed Central

2018-01-01

Survival analysis in biology and reliability theory in engineering concern the dynamical functioning of bio/electro/mechanical units. Here we incorporate effects of chaotic dynamics into the classical theory. Dynamical systems theory now distinguishes strong and weak chaos. Strong chaos generates Type II survivorship curves entirely as a result of the internal operation of the system, without any age-independent, external, random forces of mortality. Weak chaos exhibits (a) intermittency and (b) Type III survivorship, defined as a decreasing per capita mortality rate: engineering explicitly defines this pattern of decreasing hazard as ‘infant mortality’. Weak chaos generates two phenomena from the normal functioning of the same system. First, infant mortality—sensu engineering—without any external explanatory factors, such as manufacturing defects, which is followed by increased average longevity of survivors. Second, sudden failure of units during their normal period of operation, before the onset of age-dependent mortality arising from senescence. The relevance of these phenomena encompasses, for example: no-fault-found failure of electronic devices; high rates of human early spontaneous miscarriage/abortion; runaway pacemakers; sudden cardiac death in young adults; bipolar disorder; and epilepsy. PMID:29892407

Cuprate High Temperature Superconductors and the Vision for Room Temperature Superconductivity

NASA Astrophysics Data System (ADS)

Newns, Dennis M.; Martyna, Glenn J.; Tsuei, Chang C.

Superconducting transition temperatures of 164 K in cuprate high temperature superconductors (HTS) and recently 200 K in H3S under high pressure encourage us to believe that room temperature superconductivity (RTS) might be possible. In considering paths to RTS, we contrast conventional (BCS) SC, such as probably manifested by H3S, with the unconventional superconductivity (SC) in the cuprate HTS family. Turning to SC models, we show that in the presence of one or more van Hove singularities (vHs) near the Fermi level, SC mediated by classical phonons (kBTc>ℏ×phonon frequency) can occur. The phonon frequency in the standard Tc formula is replaced by an electronic cutoff, enabling a much higher Tc independent of phonon frequency. The resulting Tc and isotope shift plot versus doping strongly resembles that seen experimentally in HTS. A more detailed theory of HTS, which involves mediation by classical phonons, satisfactorily reproduces the chief anomalous features characteristic of these materials. We propose that, while a path to RTS through an H3S-like scenario via strongly-coupled ultra-high frequency phonons is attractive, features perhaps unavailable at ordinary pressures, a route involving SC mediated by classical phonons which can be low frequency may be found.

Geometric Theory of Reduction of Nonlinear Control Systems

NASA Astrophysics Data System (ADS)

Elkin, V. I.

2018-02-01

The foundations of a differential geometric theory of nonlinear control systems are described on the basis of categorical concepts (isomorphism, factorization, restrictions) by analogy with classical mathematical theories (of linear spaces, groups, etc.).

Comment on Gallistel: behavior theory and information theory: some parallels.

PubMed

Nevin, John A

2012-05-01

In this article, Gallistel proposes information theory as an approach to some enduring problems in the study of operant and classical conditioning. Copyright © 2012 Elsevier B.V. All rights reserved.

Representational Realism, Closed Theories and the Quantum to Classical Limit

NASA Astrophysics Data System (ADS)

de Ronde, Christian

In this chapter, we discuss the representational realist stance as a pluralistontic approach to inter-theoretic relationships. Our stance stresses the fact that physical theories require the necessary consideration of a conceptual level of discourse which determines and configures the specific field of phenomena discussed by each particular theory. We will criticize the orthodox line of research which has grounded the analysis about QM in two (Bohrian) metaphysical presuppositions - accepted in the present as dogmas that all interpretations must follow. We will also examine how the orthodox project of "bridging the gap" between the quantum and the classical domains has constrained the possibilities of research, producing only a limited set of interpretational problems which only focus in the justification of "classical reality" and exclude the possibility of analyzing the possibilities of non-classical conceptual representations of QM. The representational realist stance introduces two new problems, namely, the superposition problem and the contextuality problem, which consider explicitly the conceptual representation of orthodox QM beyond the mere reference to mathematical structures and measurement outcomes. In the final part of the chapter, we revisit, from representational realist perspective, the quantum to classical limit and the orthodox claim that this inter-theoretic relation can be explained through the principle of decoherence.

[Discussion on six errors of formulas corresponding to syndromes in using the classic formulas].

PubMed

Bao, Yan-ju; Hua, Bao-jin

2012-12-01

The theory of formulas corresponding to syndromes is one of the characteristics of Treatise on Cold Damage and Miscellaneous Diseases (Shanghan Zabing Lun) and one of the main principles in applying classic prescriptions. It is important to take effect by following the principle of formulas corresponding to syndromes. However, some medical practitioners always feel that the actual clinical effect is far less than expected. Six errors in the use of classic prescriptions as well as the theory of formulas corresponding to syndromes are the most important causes to be considered, i.e. paying attention only to the local syndromes while neglecting the whole, paying attention only to formulas corresponding to syndromes while neglecting the pathogenesis, paying attention only to syndromes while neglecting the pulse diagnosis, paying attention only to unilateral prescription but neglecting the combined prescriptions, paying attention only to classic prescriptions while neglecting the modern formulas, and paying attention only to the formulas but neglecting the drug dosage. Therefore, not only the patients' clinical syndromes, but also the combination of main syndrome and pathogenesis simultaneously is necessary in the clinical applications of classic prescriptions and the theory of prescription corresponding to syndrome. In addition, comprehensive syndrome differentiation, modern formulas, current prescriptions, combined prescriptions, and drug dosage all contribute to avoid clinical errors and improve clinical effects.

Langmuir wave damping decreases slowly

NASA Astrophysics Data System (ADS)

Rose, Harvey

2006-10-01

The onset of stimulated Raman scatter in a single laser speckle occurs (D. S. Montgomery et al., Phys. Plasmas, 9, 2311 (2002)) at lower laser intensity, I, than predicted by linear theory based on classical Landau damping, νL, of the SRS daughter Langmuir wave. Does this imply that SRS onset in a speckled laser beam, propagating through long scale length plasma, is also at odds with linear theory? It has been shown (Harvey A. Rose and D. F. DuBois, Phys. Rev. Lett. 72, 2883 (1994)) that linear convective gain in speckles with large fluctuations of I about the average, , leads to onset at a value of , Ic, small compared to that for onset in a uniform beam. While nonlinear electron trapping effects may occur in very intense speckles, whether or not these effects are sufficient to lower the onset value of below Ic depends on how strongly electrons must be trapped before there is significant reduction in νL. As the amplitude of an SRS daughter Langmuir wave increases, its νL decreases by the factor ν/φb, due to the competition between electron trapping, with electron bounce frequency, φb, and escape of these trapped electrons by advection out of a speckle's side, at rate ν. This result (Harvey A. Rose and David A. Russell, Phys. Plasmas, 8, 4784 (2001)) is valid for ν/φb 1. In this talk I present a nonlinear, transit time damping, calculation of νL and find that reduction by a factor of two does not occur until φb/ν 5. This slow turn on of trapping effects suggests that the linear calculation of Ic is NIF relevant.