Unified Description of Inelastic Propensity Rules for Electron Transport through Nanoscale Junctions

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Frederiksen, Thomas; Ueba, Hiromu; Lorente, Nicolás; Brandbyge, Mads

2008-06-01

We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmetries in play, and hence to obtain the so-called propensity rules for the studied systems. We show that only a few scattering states—namely those belonging to the most transmitting eigenchannels—need to be considered for a complete description of the electron transport. We apply the method on first-principles calculations of four different systems and obtain the propensity rules in each case.

Nonadiabatic effects on the charge transfer rate constant: A numerical study of a simple model system

NASA Astrophysics Data System (ADS)

Shin, Seokmin; Metiu, Horia

1995-06-01

We use a minimal model to study the effects of the upper electronic states on the rate of a charge transfer reaction. The model consists of three ions and an electron, all strung on a line. The two ions at the ends of the structure are held fixed, but the middle ion and the electron are allowed to move in one dimension, along the line joining them. The system has two bound states, one in which the electron ties the movable ion to the fixed ion at the left, and the other in which the binding takes place to the fixed ion at the right. The transition between these bound states is a charge transfer reaction. We use the flux-flux correlation function theory to perform two calculations of the rate constant for this reaction. In one we obtain numerically the exact rate constant. In the other we calculate the exact rate constant for the case when the reaction proceeds exclusively on the ground adiabatic state. The difference between these calculations gives the magnitude of the nonadiabatic effects. We find that the nonadiabatic effects are fairly large even when the gap between the ground and the excited adiabatic state substantially exceeds the thermal energy. The rate in the nonadiabatic theory is always smaller than that of the adiabatic one. Both rate constants satisfy the Arrhenius formula. Their activation energies are very close but the nonadiabatic one is always higher. The nonadiabatic preexponential is smaller, due to the fact that the upper electronic state causes an early recrossing of the reactive flux. The description of this reaction in terms of two diabatic states, one for reactants and one for products, is not always adequate. In the limit when nonadiabaticity is small, we need to use a third diabatic state, in which the electron binds to the moving ion as the latter passes through the transition state; this is an atom transfer process. The reaction changes from an atom transfer to an electron transfer, as nonadiabaticity is increased.

Low-Energy Elastic Electron Scattering by Atomic Oxygen

NASA Technical Reports Server (NTRS)

Zatsarinny O.; Bartschat, K.; Tayal, S. S.

2006-01-01

The B-spline R-matrix method is employed to investigate the low-energy elastic electron scattering by atomic oxygen. Flexible non-orthogonal sets of radial functions are used to construct the target description and to represent the scattering functions. A detailed investigation regarding the dependence of the predicted partial and total cross sections on the scattering model and the accuracy of the target description is presented. The predicted angle-integrated elastic cross sections are in good agreement with experiment, whereas significant discrepancies are found in the angle-differential elastic cross sections near the forward direction. .The near-threshold results are found to strongly depend on the treatment of inner-core short-range correlation effects in the target description, as well as on a proper account of the target polarizability. A sharp increase in the elastic cross sections below 1 eV found in some earlier calculations is judged to be an artifact of an unbalanced description of correlation in the N-electron target structure and the (N+l)-electron-collision problems.

Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2O3 sesquioxides (Ln=La, Ce, Pr, Nd)

NASA Astrophysics Data System (ADS)

El-Kelany, Kh. E.; Ravoux, C.; Desmarais, J. K.; Cortona, P.; Pan, Y.; Tse, J. S.; Erba, A.

2018-06-01

Lanthanide sesquioxides are strongly correlated materials characterized by highly localized unpaired electrons in the f band. Theoretical descriptions based on standard density functional theory (DFT) formulations are known to be unable to correctly describe their peculiar electronic and magnetic features. In this study, electronic and magnetic properties of the first four lanthanide sesquioxides in the series are characterized through a reliable description of spin localization as ensured by hybrid functionals of the DFT, which include a fraction of nonlocal Fock exchange. Because of the high localization of the f electrons, multiple metastable electronic configurations are possible for their ground state depending on the specific partial occupation of the f orbitals: the most stable configuration is here found and characterized for all systems. Magnetic ordering is explicitly investigated, and the higher stability of an antiferromagnetic configuration with respect to the ferromagnetic one is predicted. The critical role of the fraction of exchange on the description of their electronic properties (notably, on spin localization and on the electronic band gap) is addressed. In particular, a recently proposed theoretical approach based on a self-consistent definition—through the material dielectric response—of the optimal fraction of exchange in hybrid functionals is applied to these strongly correlated materials.

Advanced electronic displays and their potential in future transport aircraft

NASA Technical Reports Server (NTRS)

Hatfield, J. J.

1981-01-01

It is pointed out that electronic displays represent one of the keys to continued integration and improvement of the effectiveness of avionic systems in future transport aircraft. An employment of modern electronic display media and generation has become vital in connection with the increases in modes and functions of modern aircraft. Requirements for electronic systems of future transports are examined, and a description is provided of the tools which are available for cockpit integration, taking into account trends in information processing and presentation, trends in integrated display devices, and trends concerning input/output devices. Developments related to display media, display generation, and I/O devices are considered, giving attention to a comparison of CRT and flat-panel display technology, advanced HUD technology and multifunction controls. Integrated display formats are discussed along with integrated systems and cockpit configurations.

78 FR 20268 - Effective Date of Requirement for Premarket Approval for Three Class III Preamendments Devices...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-04-04

... methods: Electronic Submissions Submit electronic comments in the following way: Federal eRulemaking... effectiveness of the device but does not include descriptions of methods of manufacture or product composition... scientific literature [[Page 20272

Influence of the parent cation on the thermalization of subexcitation electrons in solid water

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

Goulet, T.; Jay-Gerin, J.; Patau, J.

1990-09-06

The authors report the results of their Monte Carlo simulations of the thermalization, recombination, and dissociative attachment of subexcitation electrons in solid water. A particular emphasis is placed on the description of the electrons motion in the Coulomb field of its parent cation (H{sub 2}O{sup +}) and on the effect of this positive charge on the fate of the electron. In comparing the results obtained with and without the parent cation they find on the one hand, that the dissociative attachment probability and the electron thermalization distances and times remain practically unaffected by the presence of H{sub 2}O{sup +}. Onmore » the other hand, they find that a certain proportion of subexcitation electrons can be captured, before they thermalize, by a process of dissociative recombination which yields various species such as O, H, OH, and H{sub 2}. The variation of this proportion and of the average thermalization distances and times with the energy of the subexcitation electrons is investigated.« less

Poincaré analysis of wave motion in ultrarelativistic electron-ion plasmas.

PubMed

Lehmann, G; Spatschek, K H

2011-03-01

Based on a relativistic Maxwell-fluid description, the existence of ultrarelativistic laser-induced periodic waves in an electron-ion plasma is investigated. Within a one-dimensional propagation geometry nonlinear coupling of the electromagnetic and electrostatic components occurs that makes the fourth-order problem nonintegrable. A Hamiltonian description is derived, and the manifolds of periodic solutions are studied by Poincaré section plots. The influence of ion motion is investigated in different intensity regimes. For ultrarelativistic laser intensities the phase-space structures change significantly compared to the weakly relativistic case. Ion motion becomes very important such that finally electron-ion plasmas in the far-ultrarelativistic regime behave similarly to electron-positron plasmas. The characteristic new types of periodic solutions of the system are identified and discussed.

Coupled-cluster based R-matrix codes (CCRM): Recent developments

NASA Astrophysics Data System (ADS)

Sur, Chiranjib; Pradhan, Anil K.

2008-05-01

We report the ongoing development of the new coupled-cluster R-matrix codes (CCRM) for treating electron-ion scattering and radiative processes within the framework of the relativistic coupled-cluster method (RCC), interfaced with the standard R-matrix methodology. The RCC method is size consistent and in principle equivalent to an all-order many-body perturbation theory. The RCC method is one of the most accurate many-body theories, and has been applied for several systems. This project should enable the study of electron-interactions with heavy atoms/ions, utilizing not only high speed computing platforms but also improved theoretical description of the relativistic and correlation effects for the target atoms/ions as treated extensively within the RCC method. Here we present a comprehensive outline of the newly developed theoretical method and a schematic representation of the new suite of CCRM codes. We begin with the flowchart and description of various stages involved in this development. We retain the notations and nomenclature of different stages as analogous to the standard R-matrix codes.

Emergent gauge fields and their nonperturbative effects in correlated electrons

NASA Astrophysics Data System (ADS)

Kim, Ki-Seok; Tanaka, Akihiro

2015-06-01

The history of modern condensed matter physics may be regarded as the competition and reconciliation between Stoner’s and Anderson’s physical pictures, where the former is based on momentum-space descriptions focusing on long wave-length fluctuations while the latter is based on real-space physics emphasizing emergent localized excitations. In particular, these two view points compete with each other in various nonperturbative phenomena, which range from the problem of high Tc superconductivity, quantum spin liquids in organic materials and frustrated spin systems, heavy-fermion quantum criticality, metal-insulator transitions in correlated electron systems such as doped silicons and two-dimensional electron systems, the fractional quantum Hall effect, to the recently discussed Fe-based superconductors. An approach to reconcile these competing frameworks is to introduce topologically nontrivial excitations into the Stoner’s description, which appear to be localized in either space or time and sometimes both, where scattering between itinerant electrons and topological excitations such as skyrmions, vortices, various forms of instantons, emergent magnetic monopoles, and etc. may catch nonperturbative local physics beyond the Stoner’s paradigm. In this review paper, we discuss nonperturbative effects of topological excitations on dynamics of correlated electrons. First, we focus on the problem of scattering between itinerant fermions and topological excitations in antiferromagnetic doped Mott insulators, expected to be relevant for the pseudogap phase of high Tc cuprates. We propose that nonperturbative effects of topological excitations can be incorporated within the perturbative framework, where an enhanced global symmetry with a topological term plays an essential role. In the second part, we go on to discuss the subject of symmetry protected topological states in a largely similar light. While we do not introduce itinerant fermions here, the nonperturbative dynamics of topological excitations is again seen to be crucial in classifying topologically nontrivial gapped systems. We point to some hidden links between several effective field theories with topological terms, starting with one-dimensional physics, and subsequently finding natural generalizations to higher dimensions.

Emergent Gauge Fields and Their Nonperturbative Effects in Correlated Electrons

NASA Astrophysics Data System (ADS)

Kim, Ki-Seok; Tanaka, Akihiro

The history of modern condensed matter physics may be regarded as the competition and reconciliation between Stoner's and Anderson's physical pictures, where the former is based on momentum-space descriptions focusing on long wave-length fluctuations while the latter is based on real-space physics emphasizing emergent localized excitations. In particular, these two view points compete with each other in various nonperturbative phenomena, which range from the problem of high Tc superconductivity, quantum spin liquids in organic materials and frustrated spin systems, heavy-fermion quantum criticality, metal-insulator transitions in correlated electron systems such as doped silicons and two-dimensional electron systems, the fractional quantum Hall effect, to the recently discussed Fe-based superconductors. An approach to reconcile these competing frameworks is to introduce topologically nontrivial excitations into the Stoner's description, which appear to be localized in either space or time and sometimes both, where scattering between itinerant electrons and topological excitations such as skyrmions, vortices, various forms of instantons, emergent magnetic monopoles, and etc. may catch nonperturbative local physics beyond the Stoner's paradigm. In this review article we discuss nonperturbative effects of topological excitations on dynamics of correlated electrons. First, we focus on the problem of scattering between itinerant fermions and topological excitations in antiferromagnetic doped Mott insulators, expected to be relevant for the pseudogap phase of high Tc cuprates. We propose that nonperturbative effects of topological excitations can be incorporated within the perturbative framework, where an enhanced global symmetry with a topological term plays an essential role. In the second part, we go on to discuss the subject of symmetry protected topological states in a largely similar light. While we do not introduce itinerant fermions here, the nonperturbative dynamics of topological excitations is again seen to be crucial in classifying topologically nontrivial gapped systems. We point to some hidden links between several effective field theories with topological terms, starting with one dimensional physics, and subsequently finding natural generalizations to higher dimensions.

Vaping During Pregnancy: Lesser of Two Evils or Wolf in Sheep’s Clothing?

EPA Science Inventory

Electronic cigarettes are also called electronic nicotine delivery systems (ENDS), the most descriptive term and the one I will use here. Why do I bring this up? Because, as a biologist and developmental toxicologist by profession, the risks associated with smoking and ENDS use i...

DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects

NASA Astrophysics Data System (ADS)

Albuquerque, E. L.; Fulco, U. L.; Freire, V. N.; Caetano, E. W. S.; Lyra, M. L.; de Moura, F. A. B. F.

2014-02-01

The purpose of this review is to present a comprehensive and up-to-date account of the main physical properties of DNA-based nanobiostructured devices, stressing the role played by their quasi-periodicity arrangement and correlation effects. Although the DNA-like molecule is usually described as a short-ranged correlated random ladder, artificial segments can be grown following quasiperiodic sequences as, for instance, the Fibonacci and Rudin-Shapiro ones. They have interesting properties like a complex fractal spectra of energy, which can be considered as their indelible mark, and collective properties that are not shared by their constituents. These collective properties are due to the presence of long-range correlations, which are expected to be reflected somehow in their various spectra (electronic transmission, density of states, etc.) defining another description of disorder. Although long-range correlations are responsible for the effective electronic transport at specific resonant energies of finite DNA segments, much of the anomalous spread of an initially localized electron wave-packet can be accounted by short-range pair correlations, suggesting that an approach based on the inclusion of further short-range correlations on the nucleotide distribution leads to an adequate description of the electronic properties of DNA segments. The introduction of defects may generate states within the gap, and substantially improves the conductance, specially of finite branches. They usually become exponentially localized for any amount of disorder, and have the property to tailor the electronic transport properties of DNA-based nanoelectronic devices. In particular, symmetric and antisymmetric correlations have quite distinct influence on the nature of the electronic states, and a diluted distribution of defects lead to an anomalous diffusion of the electronic wave-packet. Nonlinear contributions, arising from the coupling between electrons and the molecular vibrations, promote an electronic self-trapping, thus opening up the possibility of controlling the spreading of the electronic density by an external field. The main features of DNA-based nanobiostructured devices presented in this review will include their electronic density of states, energy profiles, thermodynamic properties, localization, correlation effects, scale laws, fractal and multifractal analysis, and anhydrous crystals of their bases, among others. New features, like other nanobiostructured devices, as well as the future directions in this field are also presented and discussed.

Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

PubMed Central

Weber, Cédric; Cole, Daniel J.; O’Regan, David D.; Payne, Mike C.

2014-01-01

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, namely a linear-scaling density functional theory (DFT) approach wherein the treatment of localized iron 3d electrons is further refined using dynamical mean-field theory. This combination of methods explicitly accounts for dynamical and multireference quantum physics, such as valence and spin fluctuations, of the 3d electrons, while treating a significant proportion of the protein (more than 1,000 atoms) with DFT. The computed electronic structure of the myoglobin complexes and the nature of the Fe–O2 bonding are validated against experimental spectroscopic observables. We elucidate and solve a long-standing problem related to the quantum-mechanical description of the respiration process, namely that DFT calculations predict a strong imbalance between O2 and CO binding, favoring the latter to an unphysically large extent. We show that the explicit inclusion of the many-body effects induced by the Hund’s coupling mechanism results in the correct prediction of similar binding energies for oxy- and carbonmonoxymyoglobin. PMID:24717844

Sum-rule corrections: a route to error cancellations in correlation matrix renormalisation theory

NASA Astrophysics Data System (ADS)

Liu, C.; Liu, J.; Yao, Y. X.; Wang, C. Z.; Ho, K. M.

2017-03-01

We recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a more accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

Simplified Numerical Description of SPT Operations

NASA Technical Reports Server (NTRS)

Manzella, David H.

1995-01-01

A simplified numerical model of the plasma discharge within the SPT-100 stationary plasma thruster was developed to aid in understanding thruster operation. A one dimensional description was used. Non-axial velocities were neglected except for the azimuthal electron velocity. A nominal operating condition of 4.5 mg/s of xenon anode flow was considered with 4.5 Amperes of discharge current, and a peak radial magnetic field strength of 130 Gauss. For these conditions, the calculated results indicated ionization fractions of 0.99 near the thruster exit with a potential drop across the discharge of approximately 250 Volts. Peak calculated electron temperatures were found to be sensitive to the choice of total ionization cross section for ionization of atomic xenon by electron bombardment and ranged from 51 eV to 60 eV. The calculated ionization fraction, potential drop, and electron number density agree favorably with previous experiments. Calculated electron temperatures are higher than previously measured.

Fractional conductance oscillations in quantum rings: wave packet picture of transport in a few-electron system.

PubMed

Chwiej, T; Szafran, B

2013-04-17

We study electron transfer across a two-terminal quantum ring using a time-dependent description of the scattering process. For the considered scattering event the quantum ring is initially charged with one or two electrons, with another electron incident to the ring from the input channel. We study the electron transfer probability (T) as a function of the external magnetic field. We determine the periodicity of T for a varied number of electrons confined within the ring. For that purpose we develop a method to describe the wave packet dynamics for a few electrons participating in the scattering process, taking into full account the electron-electron correlations. We find that electron transfer across the quantum ring initially charged by a single electron acquires a distinct periodicity of half of the magnetic flux quantum (Φ0/2), corresponding to the formation of a transient two-electron state inside the ring. In the case of a three-electron scattering problem with two electrons initially occupying the ring, a period of Φ0/3 for T is formed in the limit of thin channels. The effect of disorder present in the confinement potential of the ring is also discussed.

NASA's Technical Handbook for Avoiding On-Orbit ESD Anomalies Due to Internal Charging Effects

NASA Technical Reports Server (NTRS)

Whittlesey, Albert; Garrett, Henry B.

1996-01-01

This paper describes NASA-HDBK-4002, "Avoiding Problems Caused by Spacecraft On-Orbit Internal Charging Effects". The handbook includes a description of internal charging and why it is of concern to spacecraft designers. It also suggests how to determine when a project needs to consider internal spacecraft charging, it contains an electron penetration depth chart, rationale for a critical electron flux criterion, a worst-case geosynchronous electron plasma spectrum, general design guidelines, quantitative design guidelines, and a typical materials characteristics list. Appendices include a listing of some environment codes, electron transport codes, a discussion of geostationary electron plasma environments, a brief description of electron beam and other materials tests, and transient susceptibility tests. The handbook will be in the web page, hftp://standards.nasa.gov. A prior document, NASA TP2361 "Design Guidelines for Assessing and controlling Spacecraft Charging Effects", 1984, is in use to describe mitigation techniques for the effects of surface charging of satellites in space plasma environments. HDBK-4002 is meant to complement 2361 and together, the pair of documents describe both cause and mitigation designs for problems caused by energetic space plasmas.

Novel Quantum Criticality in Two Dimensional Topological Phase transitions

PubMed Central

Cho, Gil Young; Moon, Eun-Gook

2016-01-01

Topological quantum phase transitions intrinsically intertwine self-similarity and topology of many-electron wave-functions, and divining them is one of the most significant ways to advance understanding in condensed matter physics. Our focus is to investigate an unconventional class of the transitions between insulators and Dirac semimetals whose description is beyond conventional pseudo relativistic Dirac Hamiltonian. At the transition without the long-range Coulomb interaction, the electronic energy dispersion along one direction behaves like a relativistic particle, linear in momentum, but along the other direction it behaves like a non-relativistic particle, quadratic in momentum. Various physical systems ranging from TiO2-VO2 heterostructure to organic material α-(BEDT-TTF)2I3 under pressure have been proposed to have such anisotropic dispersion relation. Here, we discover a novel quantum criticality at the phase transition by incorporating the long range Coulomb interaction. Unique interplay between the Coulomb interaction and electronic critical modes enforces not only the anisotropic renormalization of the Coulomb interaction but also marginally modified electronic excitation. In connection with experiments, we investigate several striking effects in physical observables of our novel criticality. PMID:26791803

HZETRN: Description of a free-space ion and nucleon transport and shielding computer program

NASA Technical Reports Server (NTRS)

Wilson, John W.; Badavi, Francis F.; Cucinotta, Francis A.; Shinn, Judy L.; Badhwar, Gautam D.; Silberberg, R.; Tsao, C. H.; Townsend, Lawrence W.; Tripathi, Ram K.

1995-01-01

The high-charge-and energy (HZE) transport computer program HZETRN is developed to address the problems of free-space radiation transport and shielding. The HZETRN program is intended specifically for the design engineer who is interested in obtaining fast and accurate dosimetric information for the design and construction of space modules and devices. The program is based on a one-dimensional space-marching formulation of the Boltzmann transport equation with a straight-ahead approximation. The effect of the long-range Coulomb force and electron interaction is treated as a continuous slowing-down process. Atomic (electronic) stopping power coefficients with energies above a few A MeV are calculated by using Bethe's theory including Bragg's rule, Ziegler's shell corrections, and effective charge. Nuclear absorption cross sections are obtained from fits to quantum calculations and total cross sections are obtained with a Ramsauer formalism. Nuclear fragmentation cross sections are calculated with a semiempirical abrasion-ablation fragmentation model. The relation of the final computer code to the Boltzmann equation is discussed in the context of simplifying assumptions. A detailed description of the flow of the computer code, input requirements, sample output, and compatibility requirements for non-VAX platforms are provided.

Dielectric Screening Meets Optimally Tuned Density Functionals.

PubMed

Kronik, Leeor; Kümmel, Stephan

2018-04-17

A short overview of recent attempts at merging two independently developed methods is presented. These are the optimal tuning of a range-separated hybrid (OT-RSH) functional, developed to provide an accurate first-principles description of the electronic structure and optical properties of gas-phase molecules, and the polarizable continuum model (PCM), developed to provide an approximate but computationally tractable description of a solvent in terms of an effective dielectric medium. After a brief overview of the OT-RSH approach, its combination with the PCM as a potentially accurate yet low-cost approach to the study of molecular assemblies and solids, particularly in the context of photocatalysis and photovoltaics, is discussed. First, solvated molecules are considered, with an emphasis on the challenge of balancing eigenvalue and total energy trends. Then, it is shown that the same merging of methods can also be used to study the electronic and optical properties of molecular solids, with a similar discussion of the pros and cons. Tuning of the effective scalar dielectric constant as one recent approach that mitigates some of the difficulties in merging the two approaches is considered. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

One-Dimensional Modeling Studies of the Gaseous Electronics Conference RF Reference Cell

PubMed Central

Govindan, T. R.; Meyyappan, M.

1995-01-01

A review of the one-dimensional modeling studies in the literature of the Gaseous Electronics Conference (GEC) reference plasma reactor is presented. Most of the studies are based on the fluid model description of the discharge and some utilize hybrid fluid-kinetic schemes. Both models are discussed here briefly. The models provide a basic understanding of the discharge mechanisms and reproduce several critical discharge features observed experimentally. PMID:29151755

Using seemingly unnecessary illustrations to improve the diagnostic usefulness of descriptions in taxonomy–a case study on Perochaeta orientalis (Diptera, Sepsidae)

PubMed Central

Ang, Yuchen; Wong, Ling Jing; Meier, Rudolf

2013-01-01

Abstract Many species descriptions, especially older ones, consist mostly of text and have few illustrations. Only the most conspicuous morphological features needed for species diagnosis and delimitation at the time of description are illustrated. Such descriptions can quickly become inadequate when new species or characters are discovered. We propose that descriptions should become more data-rich by presenting a large amount of images and illustrations to cover as much morphology as possible; these descriptions are more likely to remain adequate over time because their large amounts of visual data could capture character systems that may become important in the future. Such an approach can now be quickly and easily achieved given that high-quality digital photography is readily available. Here, we re-describe the sepsid fly Perochaeta orientalis (de Meijere 1913) (Diptera, Sepsidae) which has suffered from inadequate descriptions in the past, and use photomicrography, scanning electron microscopy and videography to document its external morphology and mating behaviour. All images and videos are embedded within the electronic publication. We discuss briefly benefits and problems with our approach. PMID:24363567

Density matrix renormalization group with efficient dynamical electron correlation through range separation

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

Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Knecht, Stefan; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

2015-06-14

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

The physics of quantum materials

NASA Astrophysics Data System (ADS)

Keimer, B.; Moore, J. E.

2017-11-01

The physical description of all materials is rooted in quantum mechanics, which describes how atoms bond and electrons interact at a fundamental level. Although these quantum effects can in many cases be approximated by a classical description at the macroscopic level, in recent years there has been growing interest in material systems where quantum effects remain manifest over a wider range of energy and length scales. Such quantum materials include superconductors, graphene, topological insulators, Weyl semimetals, quantum spin liquids, and spin ices. Many of them derive their properties from reduced dimensionality, in particular from confinement of electrons to two-dimensional sheets. Moreover, they tend to be materials in which electrons cannot be considered as independent particles but interact strongly and give rise to collective excitations known as quasiparticles. In all cases, however, quantum-mechanical effects fundamentally alter properties of the material. This Review surveys the electronic properties of quantum materials through the prism of the electron wavefunction, and examines how its entanglement and topology give rise to a rich variety of quantum states and phases; these are less classically describable than conventional ordered states also driven by quantum mechanics, such as ferromagnetism.

RI 1170 advanced strapdown gyro

NASA Technical Reports Server (NTRS)

1973-01-01

The major components of the RI 1170 gyroscope are described. A detailed functional description of the electronics including block diagrams and photographs of output waveshapes within the loop electronics are presented. An electronic data flow diagram is included. Those gyro subassemblies that were originally planned and subsequently changed or modified for one reason or another are discussed in detail. Variations to the original design included the capacitive pickoffs, torquer flexleads, magnetic suspension, gas bearings, electronic design, and packaging. The selection of components and changes from the original design and components selected are discussed. Device failures experienced throughout the program are reported and design corrections to eliminate the failure modes are noted. Major design deficiencies such as those of the MSE electronics are described in detail. Modifications made to the gas bearing parts and design improvements to the wheel are noted. Changes to the gas bearing prints are included as well as a mathematical analysis of the 1170 gas bearing wheel by computer analysis. The mean free-path effects on gas bearing performance is summarized.

A review of ionospheric effects on Earth-space propagation

NASA Technical Reports Server (NTRS)

Klobuchar, J. A.

1984-01-01

A short description is given of each ionospheric total electron content (TEC) effect upon radio waves, along with a representative value of the magnitude of each of these effects under normal ionospheric conditions. A discussion is given of the important characteristics of average ionospheric TEC behavior and the temporal and spatial variability of TEC. Radio waves undergo several effects when they pass through the Earth's ionosphere. One of the most important of these effects is a retardation, or group delay, on the modulation or information carried on the radio wave that is due to its encounter with the free, thermal electrons in the Earth's ionosphere. Other effects the ionosphere has on radio waves include: radio frequency (RF) carrier phase advance; Doppler shift of the RF carrier of the radio wave; Faraday rotation of the plane of polarization of linearly polarized waves; angular refraction or bending of the radio wave path as it travels through the ionosphere; and amplitude and phase scintillations.

Radiation Effects on Emerging Technologies: Implications of Space Weather Risk Management

NASA Technical Reports Server (NTRS)

LaBel, Kenneth A.; Barth, Janet L.

2000-01-01

As NASA and its space partners endeavor to develop a network of satellites capable of supporting humankind's needs for advanced space weather prediction and understanding, one of the key challenges is to design a space system to operate in the natural space radiation environment In this paper, we present a description of the natural space radiation environment, the effects of interest to electronic or photonic systems, and a sample of emerging technologies and their specific issues. We conclude with a discussion of operations in the space radiation hazard and considerations for risk management.

Sum-rule corrections: A route to error cancellations in correlation matrix renormalisation theory

DOE PAGES

Liu, C.; Liu, J.; Yao, Y. X.; ...

2017-01-16

Here, we recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a moremore » accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.« less

Sum-rule corrections: A route to error cancellations in correlation matrix renormalisation theory

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

Liu, C.; Liu, J.; Yao, Y. X.

Here, we recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a moremore » accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.« less

Strategies Nurse Managers Used to Offset Challenges during Electronic Medical Records Implementation: A Case Study

ERIC Educational Resources Information Center

Easterling, Latasha

2015-01-01

The purpose of this qualitative, descriptive case study was to discover successful approaches used, by nurse managers, to reduce barriers during the implementation of electronic medical record system in one hospital. Fourteen nurse managers were interviewed from an academic health science center in Mississippi. A pilot study was conducted to…

Ab initio description of the diluted magnetic semiconductor Ga1-xMnxAs: Ferromagnetism, electronic structure, and optical response

NASA Astrophysics Data System (ADS)

Craco, L.; Laad, M. S.; Müller-Hartmann, E.

2003-12-01

Motivated by a study of various experiments describing the electronic and magnetic properties of the diluted magnetic semiconductor Ga1-xMnxAs, we investigate its physical response in detail using a combination of first-principles band structure with methods based on dynamical mean field theory to incorporate strong, dynamical correlations, and intrinsic as well as extrinsic disorder in one single theoretical picture. We show how ferromagnetism is driven by double exchange (DE), in agreement with very recent observations, along with a good quantitative description of the details of the electronic structure, as probed by scanning tunneling microscopy and optical conductivity. Our results show how ferromagnetism can be driven by DE even in diluted magnetic semiconductors with small carrier concentration.

77 FR 60689 - Transmission Planning and Cost Allocation by Transmission Owning and Operating Public Utilities

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-04

... filings must be submitted in accordance with the Commission's electronic tariff filing (eTariff... eTariff Filing Title field and in the Description field in eFiling. DATES: Effective on October 4... electronic tariff filing (eTariff) requirements in Electronic Tariff Filings, Order No. 714, FERC Stats...

Doping evolution of spin and charge excitations in the Hubbard model

DOE PAGES

Kung, Y. F.; Nowadnick, E. A.; Jia, C. J.; ...

2015-11-05

We shed light on how electronic correlations vary across the phase diagram of the cuprate superconductors, examining the doping evolution of spin and charge excitations in the single-band Hubbard model using determinant quantum Monte Carlo (DQMC). In the single-particle response, we observe that the effects of correlations weaken rapidly with doping, such that one may expect the random phase approximation (RPA) to provide an adequate description of the two-particle response. In contrast, when compared to RPA, we find that significant residual correlations in the two-particle excitations persist up to 40% hole and 15% electron doping (the range of dopings achievedmore » in the cuprates). Ultimately, these fundamental differences between the doping evolution of single- and multi-particle renormalizations show that conclusions drawn from single-particle processes cannot necessarily be applied to multi-particle excitations. Eventually, the system smoothly transitions via a momentum-dependent crossover into a weakly correlated metallic state where the spin and charge excitation spectra exhibit similar behavior and where RPA provides an adequate description.« less

Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr 1/3NbS 2

DOE PAGES

Sirca, N.; Mo, S. -K.; Bondino, F.; ...

2016-08-18

The electronic structure of the chiral helimagnet Cr 1/3NbS 2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the NbS 2 layers but also cause significant modifications of the electronic structure of the host NbS 2 material. Specifically, the data provide evidence that a description of the electronic structure of Cr 1/3NbS 2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. In conclusion, the relevance of these resultsmore » to the attainment of a correct description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3d magnetic elements is discussed.« less

Semirelativity in semiconductors: a review.

PubMed

Zawadzki, Wlodek

2017-09-20

An analogy between behavior of electrons in narrow-gap semiconductors (NGS) and relativistic electrons in vacuum is reviewed. Energy band structures [Formula: see text] are considered for various NGS materials and their correspondence to the energy-momentum relation in special relativity is emphasized. It is indicated that special relativity for vacuum is analogous to a two-band [Formula: see text] description for NGS. The maximum electron velocity in NGS is [Formula: see text], which corresponds to the light velocity in vacuum. An effective mass of charge carriers in semiconductors is introduced, relating their velocity to quasimomentum and it is shown that this mass depends on electron energy (or velocity) in a way similar to the mass of free relativistic electrons. In [Formula: see text] alloys one can reach vanishing energy gap at which electrons and light holes become three-dimensional massless Dirac fermions. A wavelength [Formula: see text] is defined for NGS, in analogy to the Compton wavelength in relativistic quantum mechanics. It is estimated that [Formula: see text] is on the order of tens of Angstroms in typical semiconducting materials which is experimentally confirmed in tunneling experiments on energy dispersion in the forbidden gap. Statistical properties of the electron gas in NGS are calculated and their similarity is demonstrated to those of the Juttner gas of relativistic particles. Interband electron tunneling in NGS is described and shown to be in close analogy to the predicted but unobserved tunneling between negative and positive energies resulting from the Dirac equation for free electrons. It is demonstrated that the relativistic analogy holds for orbital and spin properties of electrons in the presence of an external magnetic field. In particular, it is shown that the spin magnetic moment of both NGS electrons and relativistic electrons approaches zero with increasing energy. This conclusion is confirmed experimentally for NGS. Electrons in crossed electric and magnetic fields are described theoretically and experimentally. It is only the two-band description for NGS, equivalent to the Dirac or Klein-Gordon equations for free particles, that gives a correct account of experimental results in this situation. A transverse Doppler shift in the cyclotron resonance observed in crossed fields in InSb indicates that there exists a time dilatation between an oscillating electron and an observer. The phenomenon of Zitterbewegung (ZB, trembling motion) for electrons in NGS is considered theoretically, following the original proposition of Schrödinger for free relativistic electrons in vacuum. The two descriptions are in close analogy, but the frequency of ZB for electrons in NGS is orders of magnitude lower and its amplitude orders of magnitude higher making possible experimental observations in semiconductors considerably more favorable. Finally, graphene and carbon nanotubes, as well as topological insulators are considered in the framework of relativistic analogy. These systems, with their linear energy-quasimomentum dispersions, illustrate the extreme semirelativistic regime. Experimental results for the energy dispersions and the Landau quantizations in the presence of a magnetic field are quoted and their analogy to the behavior of free relativistic electrons is discussed. Approximations and restrictions of the relativistic analogy are emphasized. On the other hand, it is indicated that in various situations it is considerably easier to observe semirelativistic effects in semiconductors than the relativistic effects in vacuum.

Semirelativity in semiconductors: a review

NASA Astrophysics Data System (ADS)

Zawadzki, Wlodek

2017-09-01

An analogy between behavior of electrons in narrow-gap semiconductors (NGS) and relativistic electrons in vacuum is reviewed. Energy band structures \\varepsilon ≤ft(\\mathbf{k}\\right) are considered for various NGS materials and their correspondence to the energy-momentum relation in special relativity is emphasized. It is indicated that special relativity for vacuum is analogous to a two-band \\mathbf{k}\\centerdot \\mathbf{p} description for NGS. The maximum electron velocity in NGS is u≃ 1× {{10}8}~\\text{cm}~{{\\text{s}}-1} , which corresponds to the light velocity in vacuum. An effective mass of charge carriers in semiconductors is introduced, relating their velocity to quasimomentum and it is shown that this mass depends on electron energy (or velocity) in a way similar to the mass of free relativistic electrons. In \\text{H}{{\\text{g}}1-x}\\text{C}{{\\text{d}}x}\\text{Te} alloys one can reach vanishing energy gap at which electrons and light holes become three-dimensional massless Dirac fermions. A wavelength {λz} is defined for NGS, in analogy to the Compton wavelength in relativistic quantum mechanics. It is estimated that {λz} is on the order of tens of Angstroms in typical semiconducting materials which is experimentally confirmed in tunneling experiments on energy dispersion in the forbidden gap. Statistical properties of the electron gas in NGS are calculated and their similarity is demonstrated to those of the Juttner gas of relativistic particles. Interband electron tunneling in NGS is described and shown to be in close analogy to the predicted but unobserved tunneling between negative and positive energies resulting from the Dirac equation for free electrons. It is demonstrated that the relativistic analogy holds for orbital and spin properties of electrons in the presence of an external magnetic field. In particular, it is shown that the spin magnetic moment of both NGS electrons and relativistic electrons approaches zero with increasing energy. This conclusion is confirmed experimentally for NGS. Electrons in crossed electric and magnetic fields are described theoretically and experimentally. It is only the two-band description for NGS, equivalent to the Dirac or Klein-Gordon equations for free particles, that gives a correct account of experimental results in this situation. A transverse Doppler shift in the cyclotron resonance observed in crossed fields in InSb indicates that there exists a time dilatation between an oscillating electron and an observer. The phenomenon of Zitterbewegung (ZB, trembling motion) for electrons in NGS is considered theoretically, following the original proposition of Schrödinger for free relativistic electrons in vacuum. The two descriptions are in close analogy, but the frequency of ZB for electrons in NGS is orders of magnitude lower and its amplitude orders of magnitude higher making possible experimental observations in semiconductors considerably more favorable. Finally, graphene and carbon nanotubes, as well as topological insulators are considered in the framework of relativistic analogy. These systems, with their linear energy-quasimomentum dispersions, illustrate the extreme semirelativistic regime. Experimental results for the energy dispersions and the Landau quantizations in the presence of a magnetic field are quoted and their analogy to the behavior of free relativistic electrons is discussed. Approximations and restrictions of the relativistic analogy are emphasized. On the other hand, it is indicated that in various situations it is considerably easier to observe semirelativistic effects in semiconductors than the relativistic effects in vacuum.

Crystal field effect in light actinide dioxides and oxychalcogenides-a unified phenomenological description

NASA Astrophysics Data System (ADS)

Gajek, Z.

2004-05-01

The electronic properties of the actinide ions in the series of semi-conducting, antiferromagnetic compounds: dioxides, AnO2 and oxychalcogenides, AnOY, where An=U, Np and Y=S, Se, are re-examined from the point of view of the consistency of the crystal field (CF) model. The discussion is based on the supposition that the effective metal-ligand interaction solely determines the net CF effect in non-metallic compounds. The main question we address here is, whether a reliable, consistent description of the CF effect in terms of the intrinsic parameters can be achieved for this particular family of compounds. Encouraging calculations reported previously for the AnO2 and UOY series serve as a reference data in the present estimation of electronic structure parameters for neptunium oxychalcogenides.

A Non-Local, Energy-Optimized Kernel: Recovering Second-Order Exchange and Beyond in Extended Systems

NASA Astrophysics Data System (ADS)

Bates, Jefferson; Laricchia, Savio; Ruzsinszky, Adrienn

The Random Phase Approximation (RPA) is quickly becoming a standard method beyond semi-local Density Functional Theory that naturally incorporates weak interactions and eliminates self-interaction error. RPA is not perfect, however, and suffers from self-correlation error as well as an incorrect description of short-ranged correlation typically leading to underbinding. To improve upon RPA we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free for one and two electron systems in the high-density limit. By tuning the one free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy we obtain a non-local, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. To reduce the computational cost of the standard kernel-corrected RPA, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and non-metallic systems. Furthermore we stress that for norm-conserving implementations the accuracy of RPA and beyond RPA structural properties compared to experiment is inherently limited by the choice of pseudopotential. Current affiliation: King's College London.

Local description of a polyenic radical cation

NASA Astrophysics Data System (ADS)

Karafiloglou, P.; Kapsomenos, G.

1995-06-01

The various local electronic events occurring in a radical cation of a linear polyene with even number of centers are investigated by means of the calculation of the expectation values of second quantized density operators, in the framework of the general poly-electron population analysis. Two series of calculations in two limit geometries (a strong alternant and a polaron-like one) are performed by using as analysers both natural AOs in ab initio correlated wave functions, as well as the model orthogonal AOs in PPP + full CI ones. The probabilities of finding simultaneously the positive charge (+) and the radical center (·) follows, in accord with basic chemical intuition, an oscillating (even-odd) law, even at distant AO positions. The probability of having a transmission of the (+) charge through the π-bonds (when the (·) is located in one extremity of the polyene) is greater than this of the transmission of the (·). Comparing the radical cation with the parent polyene, it is shown that oxidation creates an important trend of single-double bond inversion even in strongly alternant geometry; this effect is more pronounced in bonds of the middle. The examination of various CDW structures shows that some of them can have small or negligible contributions; this counterintuitive and cooperative effect is rationalized by means of Moffitt's theorem. All the above effects are not the consequence of the polaron-like geometry, but are controlled from the topology of n-centers linearly disposed and involving ( n-1) electrons.

Theoretical description of excited state dynamics in nanostructures

NASA Astrophysics Data System (ADS)

Rubio, Angel

2009-03-01

There has been much progress in the synthesis and characterization of nanostructures however, there remain immense challenges in understanding their properties and interactions with external probes in order to realize their tremendous potential for applications (molecular electronics, nanoscale opto-electronic devices, light harvesting and emitting nanostructures). We will review the recent implementations of TDDFT to study the optical absorption of biological chromophores, one-dimensional polymers and layered materials. In particular we will show the effect of electron-hole attraction in those systems. Applications to the optical properties of solvated nanostructures as well as excited state dynamics in some organic molecules will be used as text cases to illustrate the performance of the approach. Work done in collaboration with A. Castro, M. Marques, X. Andrade, J.L Alonso, Pablo Echenique, L. Wirtz, A. Marini, M. Gruning, C. Rozzi, D. Varsano and E.K.U. Gross.

Entanglement entropy of electronic excitations.

PubMed

Plasser, Felix

2016-05-21

A new perspective into correlation effects in electronically excited states is provided through quantum information theory. The entanglement between the electron and hole quasiparticles is examined, and it is shown that the related entanglement entropy can be computed from the eigenvalue spectrum of the well-known natural transition orbital (NTO) decomposition. Non-vanishing entanglement is obtained whenever more than one NTO pair is involved, i.e., in the case of a multiconfigurational or collective excitation. An important implication is that in the case of entanglement it is not possible to gain a complete description of the state character from the orbitals alone, but more specific analysis methods are required to decode the mutual information between the electron and hole. Moreover, the newly introduced number of entangled states is an important property by itself giving information about excitonic structure. The utility of the formalism is illustrated in the cases of the excited states of two interacting ethylene molecules, the conjugated polymer para-phenylene vinylene, and the naphthalene molecule.

Measurement of the angular distribution of the electron from W → e = v decay, in p$$\\bar{p}$$ at √s = 1.8 TeV, as function of P$$T\\atop{W}$$; Medida de la distribucion angular del electron de W en e + neutrino en p$$\\bar{p}$$ a 1.8 TeV (in English;Spanish)

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

Ramos, Manuel I. Martin

1996-10-07

The goal of this work was to study the behavior of the angular distribution of the electron form the decay of the W boson in a specific rest-frame of the W, the Collins-Soper frame. This thesis consists of four major divisions, each dealing with closely related themes: (a) Physics Background, (b) Description of the Hardware and General Software Tools, (c) Description of the Analysis and Specific Tools, and (d) Results and Conclusions. Each division is comprised of one or more chapters and each chapter is divided into sections and subsections.

Fundamental limitation of a two-dimensional description of magnetic reconnection

NASA Astrophysics Data System (ADS)

Firpo, Marie-Christine

2014-10-01

For magnetic reconnection to be possible, the electrons have at some point to ``get free from magnetic slavery,'' according to von Steiger's formulation. Stochasticity may be considered as one possible ingredient through which this may be realized in the magnetic reconnection process. It will be argued that non-ideal effects may be considered as a ``hidden'' way to introduce stochasticity. Then it will be shown that there exists a generic intrinsic stochasticity of magnetic field lines that does not require the invocation of non-ideal effects but cannot show up in effective two-dimensional models of magnetic reconnection. Possible implications will be discussed in the frame of tokamak sawteeth that form a laboratory prototype of magnetic reconnection.

Job Briefs. Career Education Guide.

ERIC Educational Resources Information Center

Dependents Schools (DOD), Washington, DC. European Area.

The document contains 288 one-page job descriptions based on 1973 information for the following 11 career clusters: automotive technology, business/clerical/sales, computer technology, electricity/electronics, graphic communications, health/cosmetology, agriculture/conservation, artistic/literary/music, mechanical/transportation/construction,…

A Electronic Map Data Model Based on PDF

NASA Astrophysics Data System (ADS)

Zhou, Xiaodong; Yang, Chuncheng; Meng, Nina; Peng, Peng

2018-05-01

In this paper, we proposed the PDFEMAP (PDF electronic map) that is a kind of new electronic map products aiming at the current situation and demand of the use of electronic map products. Firstly gives the definition and characteristics of PDFEMAP, followed by a detailed description of the data model and method for generating PDFEMAP, and finally expounds application modes of the PDFEMAP which feasibility and effectiveness are verified.

Dezhurov works with electronic equipment in Zvezda during Expedition Three

NASA Image and Video Library

2001-08-01

ISS003-E-5486 (August 2001) --- Cosmonaut Vladimir Dezhurov of Rosaviakosmos, Expedition Three flight engineer, works on electronic equipment behind a panel in the Zvezda Service Module. Please note: The date identifiers on some frames are not accurate due to a technical problem with one of the Expedition Three cameras. When a specific date is given in the text or description portion, it is correct.

Dezhurov works with electronic equipment in Zvezda during Expedition Three

NASA Image and Video Library

2001-08-01

ISS003-E-5489 (August 2001) --- Cosmonaut Vladimir Dezhurov of Rosaviakosmos, Expedition Three flight engineer, works on electronic equipment behind a panel in the Zvezda Service Module. Please note: The date identifiers on some frames are not accurate due to a technical problem with one of the Expedition Three cameras. When a specific date is given in the text or description portion, it is correct.

Radiation effects in spacecraft electronics

NASA Technical Reports Server (NTRS)

Raymond, James P.

1989-01-01

Effects on the internal spacecraft electronics due to exposure to the natural and enhanced space radiation environment will be reviewed. The emphasis will be placed on the description of the nature of both the exposure environment and failure mechanisms in semiconductors. Understanding both the system environment and device effects is critical in the use of laboratory simulation environments to obtain the data necessary to design and qualify components for successful application.

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.

Crucial Experiments in Quantum Physics.

ERIC Educational Resources Information Center

Trigg, George L.

The six experiments included in this monography are titled Blackbody Radiation, Collision of Electrons with Atoms, The Photoelectric Effect, Magnetic Properties of Atoms, The Scattering of X-Rays, and Diffraction of Electrons by a Crystal Lattice. The discussion provides historical background by giving description of the original experiments and…

The inner zone electron model AE-5

NASA Technical Reports Server (NTRS)

Teague, M. J.; Vette, J. I.

1972-01-01

A description is given of the work performed in the development of the inner radiation zone electron model, AE-5. A complete description of the omnidirectional flux model is given for energy thresholds E sub T in the range 4.0 E sub T/(MeV) 0.04 and for L values in the range 2.8 L 1.2 for an epoch of October 1967. Confidence codes for certain regions of B-L space and certain energies are given based on data coverage and the assumptions made in the analysis. The electron model programs that can be supplied to a user are referred to. One of these, a program for accessing the model flux at arbitrary points in B-L space and arbitrary energies, includes the latest outer zone electron model and proton model. The model AE-5, is based on data from five satellites, OGO 1, OGO 3, 1963-38C, OV3-3, and Explorer 26, spanning the period December 1964 to December 1967.

Interactions between electrons, mesoscopic Josephson effect and asymmetric current fluctuations

NASA Astrophysics Data System (ADS)

Huard, B.

2006-07-01

This article discusses three experiments on the properties of electronic transport at the mesoscopic scale. The first one allowed to measure the energy exchange rate between electrons in a metal contaminated by a very weak concentration of magnetic impurities. The role played by magnetic impurities in the Kondo regime on those energy exchanges is quantitatively investigated, and the global measured exchange rate is larger than expected. The second experiment is a measurement of the current-phase relation in a system made of two superconductors linked through a single atom. We thus provide quantitative support for the recent description of the mesoscopic Josephson effect. The last experiment is a measurement of the asymmetry of the current fluctuations in a mesoscopic conductor, using a Josephson junction as a threshold detector. Cet ouvrage décrit trois expériences portant sur les propriétés du transport électronique à l'échelle mésoscopique. La première a permis de mesurer le taux d'échange d'énergie entre électrons dans un métal contenant une très faible concentration d'impuretés magnétiques. Nous avons validé la description quantitative du rôle des impuretés magnétiques dans le régime Kondo sur ces échanges énergétiques et aussi montré que le taux global d'échange est plus fort que prévu. La seconde expérience est une mesure de la relation courant-phase dans un système constitué de deux supraconducteurs couplés par un seul atome. Elle nous a permis de conforter quantitativement la récente description de l'effet Josephson mésoscopique. La dernière expérience est unemesure de l'asymétrie des fluctuations du courant dans un conducteur mésoscopique en utilisant une Jonction Josephson comme détecteur de seuil.

Molecular basis of LFER. Modeling of the electronic substituent effect using fragment quantum self-similarity measures.

PubMed

Gironés, Xavier; Carbó-Dorca, Ramon; Ponec, Robert

2003-01-01

A new approach allowing the theoretical modeling of the electronic substituent effect is proposed. The approach is based on the use of fragment Quantum Self-Similarity Measures (MQS-SM) calculated from domain averaged Fermi Holes as new theoretical descriptors allowing for the replacement of Hammett sigma constants in QSAR models. To demonstrate the applicability of this new approach its formalism was applied to the description of the substituent effect on the dissociation of a broad series of meta and para substituted benzoic acids. The accuracy and the predicting power of this new approach was tested on the comparison with a recent exhaustive study by Sullivan et al. It has been shown that the accuracy and the predicting power of both procedures is comparable, but, in contrast to a five-parameter correlation equation necessary to describe the data in the study, our approach is more simple and, in fact, only a simple one-parameter correlation equation is required.

Electronic Revolution on Main Street.

ERIC Educational Resources Information Center

Schwartz, Gail Garfield

1986-01-01

The electronics revolution is changing way work is done and description of available jobs, shifting some jobs from office to home, and offering new communication services. Technology's impact on central business districts (CBDs) will depend on broad economic forces, but its effects on CBDs as business locations will be conditioned by local real…

Etude, par principes premiers, des effets de la correlation entre electrons sur les proprietes electroniques et magnetiques de polymeres pontes et de supraconducteurs a haute temperature critique

NASA Astrophysics Data System (ADS)

Pesant, Simon

Description of complex systems by Density functional theory is treated in this thesis. First, the Density functional theory and a few functionals used to simulate cristals are presented. Specifically, the LDA and GGA functionnals are described and their limits are exposed. Furthermore, the Hubbard model as well as the LDA+U functionnal are addressed in this chapter. These methods enable the study of highly correlated materials. Then, results obtained on polymers are summarized in two articles. The first one treats the band gap variation of ladder-type polymers compared to non ladder type ones. The second article considers small band gap polymers. In this case, it will be shown that an hybrid functional, which contains exact exchange, is required to describe the electronic properties of the polymers under study. Finally, the last chapter address the study of cuprates superconductors. The LDA+U can account for the localization of electrons in copper orbitals. Consequently, a study of the impact of this functionnal on electronic properties of cuprates is conducted. The chapter is ended by an article treating magnetic orders in doped La 2CuO4. Supplementary materials of the second article and a description of the theory of superconductivity of Bardeen, Cooper and Schrieffer are put in annex. Keywords : Electronic correlation, DFT, LDA+U, cuprates, polymers, magnetic orders

Level crossing analysis of chemically induced dynamic nuclear polarization: Towards a common description of liquid-state and solid-state cases

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

Sosnovsky, Denis V.; Ivanov, Konstantin L., E-mail: ivanov@tomo.nsc.ru; Novosibirsk State University, Pirogova 2, 630090, Novosibirsk

Chemically Induced Dynamic Nuclear Polarization (CIDNP) is an efficient method of creating non-equilibrium polarization of nuclear spins by using chemical reactions, which have radical pairs as intermediates. The CIDNP effect originates from (i) electron spin-selective recombination of radical pairs and (ii) the dependence of the inter-system crossing rate in radical pairs on the state of magnetic nuclei. The CIDNP effect can be investigated by using Nuclear Magnetic Resonance (NMR) methods. The gain from CIDNP is then two-fold: it allows one to obtain considerable amplification of NMR signals; in addition, it provides a very useful tool for investigating elusive radicals andmore » radical pairs. While the mechanisms of the CIDNP effect in liquids are well established and understood, detailed analysis of solid-state CIDNP mechanisms still remains challenging; likewise a common theoretical frame for the description of CIDNP in both solids and liquids is missing. Difficulties in understanding the spin dynamics that lead to the CIDNP effect in the solid-state case are caused by the anisotropy of spin interactions, which increase the complexity of spin evolution. In this work, we propose to analyze CIDNP in terms of level crossing phenomena, namely, to attribute features in the CIDNP magnetic field dependence to Level Crossings (LCs) and Level Anti-Crossings (LACs) in a radical pair. This approach allows one to describe liquid-state CIDNP; the same holds for the solid-state case where anisotropic interactions play a significant role in CIDNP formation. In solids, features arise predominantly from LACs, since in most cases anisotropic couplings result in perturbations, which turn LCs into LACs. We have interpreted the CIDNP mechanisms in terms of the LC/LAC concept. This consideration allows one to find analytical expressions for a wide magnetic field range, where several different mechanisms are operative; furthermore, the LAC description gives a way to determine CIDNP sign rules. Thus, LCs/LACs provide a consistent description of CIDNP in both liquids and solids with the prospect of exploiting it for the analysis of short-lived radicals and for optimizing the polarization level.« less

Two-Fluid Description of Collisionless Perpendicular Shocks

NASA Astrophysics Data System (ADS)

Gomez, D. O.; Morales, L. F.; Dmitruk, P.; Bertucci, C.

2017-12-01

Collisionless shocks are ubiquitous in space physics and astrophysics, such as the bow shocks formed by the solar wind in front of planets, the termination shock at the heliospheric boundary or the supernova shock fronts expanding in the interstellar plasma. Although the one-fluid magnetohydrodynamic framework provides a reasonable description of the large scale structures of the upstream and downstream plasmas, it falls short of providing an adequate description of the internal structure of the shock. A more comprehensive description of the inner and outer features of collisionless shocks would require the use of kinetic theory. Nonetheless, in the present work we show that a complete two-fluid framework (considering the role of both ions and electrons in the dynamics) can properly capture some of the features observed in real shocks. For the specific case of perpendicular shocks, i.e. cases in which the magnetic field is perpendicular to the shock normal, we integrate the one-dimensional two-fluid MHD equations numerically, to describe the generation of shocks and their spatial structure along the shock normal. Starting from finite amplitude fast-magnetosonic waves, our simulations show the generation of a stationary fast-magnetosonic shock. More importantly, we show that the ramp thickness is of the order of a few electron inertial lengths. The parallel and perpendicular components of the self-consistent electric field are derived, and their role in accelerating particles is discussed.

Optical vs. electronic enhancement of remote sensing imagery

NASA Technical Reports Server (NTRS)

Colwell, R. N.; Katibah, E. F.

1976-01-01

Basic aspects of remote sensing are considered and a description is provided of the methods which are employed in connection with the optical or electronic enhancement of remote sensing imagery. The advantages and limitations of various image enhancement methods and techniques are evaluated. It is pointed out that optical enhancement methods and techniques are currently superior to electronic ones with respect to spatial resolution and equipment cost considerations. Advantages of electronic procedures, on the other hand, are related to a greater flexibility regarding the presentation of the information as an aid for the interpretation by the image analyst.

Towards a formal definition of static and dynamic electronic correlations.

PubMed

Benavides-Riveros, Carlos L; Lathiotakis, Nektarios N; Marques, Miguel A L

2017-05-24

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress in the N-representability problem of the one-body density matrix for pure states, we propose a method to quantify the static contribution to the electronic correlation. By studying several molecular systems we show that our proposal correlates well with our intuition of static and dynamic electron correlation. Our results bring out the paramount importance of the occupancy of the highest occupied natural spin-orbital in such quantification.

Dezhurov holds a GTS electronics unit in Zvezda during Expedition Three

NASA Image and Video Library

2001-08-01

ISS003-E-5477 (August 2001) --- Cosmonaut Vladimir Dezhurov of Rosaviakosmos, Expedition Three flight engineer, holds a Global Time System (GTS) electronics unit in the Zvezda Service Module. Please note: The date identifiers on some frames are not accurate due to a technical problem with one of the Expedition Three cameras. When a specific date is given in the text or description portion, it is correct.

Relativistic effects on the bonding and properties of the hydrides of platinum

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1993-01-01

The ground state of PtH2 and several low-lying states of PtH(+) and PtH have been studied at the all-electron self-consistent-field level of theory to examine the importance of relativistic effects. The results of calculations based on Dirac-Hartree-Fock theory, nonrelativistic theory, and the spin-free no-pair relativistic approximation of Hess are compared to separate the effects of the spin-free terms and the spin-orbit terms of the Hamiltonian on the relativistic corrections to the molecular properties. Comparison is also made between first-order perturbation theory including the one-electron spin-free terms and the method of Hess to determine the size of effects beyond first order. It is found that the spin-orbit interaction significantly affects the properties and energetics of these molecules because of the participation of the Pt 5d orbitals in the bonding, and that effects beyond first order in perturbation theory are large. Any treatment of Pt compounds will have to include both the spin-free and spin-orbit interactions for an accurate description.

Electron microscopy and antigenic studies of uncharacterized viruses. I. Evidence suggesting the placement of viruses in families Arenaviridae, Paramyxoviridae, or Poxviridae.

PubMed

Zeller, H G; Karabatsos, N; Calisher, C H; Digoutte, J P; Murphy, F A; Shope, R E

1989-01-01

During approximately 35 years, investigators in various laboratories studying arbovirus ecology and epidemiology accumulated many virus isolates, more than 60 of which were not characterized or placed in taxa. By a combination of electron microscopic and antigenic studies we collected information sufficient to provisionally classify 60 isolates. Electron microscopic observations suggest that 20 are members of the virus family Bunyaviridae, 20 Rhabdoviridae, 14 Reoviridae, one Togaviridae, one Paramyxoviridae (Mapuera virus, from a bat), and one Poxviridae (Yoka virus, from mosquitoes). Serologic studies provided evidence sufficient to place some of these viruses in recognized antigenic groups, within families and genera, and to establish new antigenic groups and taxa for others. Three viruses were found to have morphologic and morphogenetic characteristics consistent with those of members of the family Arenaviridae: Quaranfil virus, a human pathogen, Johnston Atoll virus, isolated from birds and ticks, and Araguari virus, isolated from an opossum. This, the first in a series of three papers, described methods used for these investigations and also presents descriptions of viruses provisionally placed in the families Arenaviridae, Paramyxoviridae, or Poxviridae. Descriptions of viruses provisionally placed in families Bunyaviridae and Reoviridae are published in the second and third papers, respectively. Viruses of the family Rhabdoviridae have been described separately.

Angle-Differential Cross Sections for Radiative Recombination and the Photoelectric Effect in the K, L, and M Shells of One-Electron Systems Calculated Within AN Exact Relativistic Description

NASA Astrophysics Data System (ADS)

Ichihara, Akira; Eichler, Jörg

2001-11-01

An extensive tabulation of angle-differential cross sections for radiative recombination and, consequently, for the photoelectric effect of hydrogen-like ions with representative charge numbers Z=18, 36, 54, 66, 79, 82, and 92 is presented for the K, L, and M shells and electron energies ranging from 1.0 keV to 1.5 MeV. The cross sections, accurate to three digits, are based on fully relativistic calculations including the effects of the finite nuclear size and all multipole orders of the photon field. In order to provide a good overview, the following procedure has been adopted: For the charge numbers 18, 54, and 92, the differential cross sections are presented in figures for all subshells and for representative energies. Furthermore, as a sample of the calculations, we present a complete table for the case of Z=79. The full tabulation for all charge numbers mentioned above is provided in electronic form (http://www.idealibrary.com/links/doi/10.1006/adnd.2001.0868/dat). By simple scaling, the dependence on the projectile energy in MeV/u can be derived for accelerator experiments, and, by using elementary formulas, the differential cross section for the photoelectric effect as a function of the electron emission angle can also be obtained.

Electronic Health Record Implementation: A SWOT Analysis.

PubMed

Shahmoradi, Leila; Darrudi, Alireza; Arji, Goli; Farzaneh Nejad, Ahmadreza

2017-10-01

Electronic Health Record (EHR) is one of the most important achievements of information technology in healthcare domain, and if deployed effectively, it can yield predominant results. The aim of this study was a SWOT (strengths, weaknesses, opportunities, and threats) analysis in electronic health record implementation. This is a descriptive, analytical study conducted with the participation of a 90-member work force from Hospitals affiliated to Tehran University of Medical Sciences (TUMS). The data were collected by using a self-structured questionnaire and analyzed by SPSS software. Based on the results, the highest priority in strength analysis was related to timely and quick access to information. However, lack of hardware and infrastructures was the most important weakness. Having the potential to share information between different sectors and access to a variety of health statistics was the significant opportunity of EHR. Finally, the most substantial threats were the lack of strategic planning in the field of electronic health records together with physicians' and other clinical staff's resistance in the use of electronic health records. To facilitate successful adoption of electronic health record, some organizational, technical and resource elements contribute; moreover, the consideration of these factors is essential for HER implementation.

Self-Attractive Hartree Decomposition: Partitioning Electron Density into Smooth Localized Fragments.

PubMed

Zhu, Tianyu; de Silva, Piotr; Van Voorhis, Troy

2018-01-09

Chemical bonding plays a central role in the description and understanding of chemistry. Many methods have been proposed to extract information about bonding from quantum chemical calculations, the majority of them resorting to molecular orbitals as basic descriptors. Here, we present a method called self-attractive Hartree (SAH) decomposition to unravel pairs of electrons directly from the electron density, which unlike molecular orbitals is a well-defined observable that can be accessed experimentally. The key idea is to partition the density into a sum of one-electron fragments that simultaneously maximize the self-repulsion and maintain regular shapes. This leads to a set of rather unusual equations in which every electron experiences self-attractive Hartree potential in addition to an external potential common for all the electrons. The resulting symmetry breaking and localization are surprisingly consistent with chemical intuition. SAH decomposition is also shown to be effective in visualization of single/multiple bonds, lone pairs, and unusual bonds due to the smooth nature of fragment densities. Furthermore, we demonstrate that it can be used to identify specific chemical bonds in molecular complexes and provides a simple and accurate electrostatic model of hydrogen bonding.

Effective Hamiltonian for protected edge states in graphene

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

Winkler, R.; Deshpande, H.

Edge states in topological insulators (TIs) disperse symmetrically about one of the time-reversal invariant momenta Λ in the Brillouin zone (BZ) with protected degeneracies at Λ. Commonly TIs are distinguished from trivial insulators by the values of one or multiple topological invariants that require an analysis of the bulk band structure across the BZ. We propose an effective two-band Hamiltonian for the electronic states in graphene based on a Taylor expansion of the tight-binding Hamiltonian about the time-reversal invariant M point at the edge of the BZ. This Hamiltonian provides a faithful description of the protected edge states for bothmore » zigzag and armchair ribbons, though the concept of a BZ is not part of such an effective model. In conclusion, we show that the edge states are determined by a band inversion in both reciprocal and real space, which allows one to select Λ for the edge states without affecting the bulk spectrum.« less

Effective Hamiltonian for protected edge states in graphene

DOE PAGES

Winkler, R.; Deshpande, H.

2017-06-15

Edge states in topological insulators (TIs) disperse symmetrically about one of the time-reversal invariant momenta Λ in the Brillouin zone (BZ) with protected degeneracies at Λ. Commonly TIs are distinguished from trivial insulators by the values of one or multiple topological invariants that require an analysis of the bulk band structure across the BZ. We propose an effective two-band Hamiltonian for the electronic states in graphene based on a Taylor expansion of the tight-binding Hamiltonian about the time-reversal invariant M point at the edge of the BZ. This Hamiltonian provides a faithful description of the protected edge states for bothmore » zigzag and armchair ribbons, though the concept of a BZ is not part of such an effective model. In conclusion, we show that the edge states are determined by a band inversion in both reciprocal and real space, which allows one to select Λ for the edge states without affecting the bulk spectrum.« 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.

Adult Competency Education Kit. Basic Skills in Speaking, Math, and Reading for Employment. Part P: ACE Competency Based Job Descriptions: #77--Secretary; #78--Keypunch Operator; Assembly Worker Core Job Description; #82--Electronics Assembler; #83--Printed Circuit Assembler; #84--Micro Electronics Assembler; #85--Chassis Assembler; #87--Machinist Apprentice.

ERIC Educational Resources Information Center

San Mateo County Office of Education, Redwood City, CA. Career Preparation Centers.

This thirteenth of fifteen sets of Adult Competency Education (ACE) Competency Based Job Descriptions in the ACE kit contains job descriptions for Secretary, Keypunch Operator, Electronics Assembler, Printed Circuit Assembler, Micro Electronincs Assembler, Chassis Assembler, and Machinist Apprentice. Each begins with a fact sheet that includes…

Numerical analysis of the Anderson localization

NASA Astrophysics Data System (ADS)

Markoš, P.

2006-10-01

The aim of this paper is to demonstrate, by simple numerical simulations, the main transport properties of disordered electron systems. These systems undergo the metal insulator transition when either Fermi energy crosses the mobility edge or the strength of the disorder increases over critical value. We study how disorder affects the energy spectrum and spatial distribution of electronic eigenstates in the diffusive and insulating regime, as well as in the critical region of the metal-insulator transition. Then, we introduce the transfer matrix and conductance, and we discuss how the quantum character of the electron propagation influences the transport properties of disordered samples. In the weakly disordered systems, the weak localization and anti-localization as well as the universal conductance fluctuation are numerically simulated and discussed. The localization in the one dimensional system is described and interpreted as a purely quantum effect. Statistical properties of the conductance in the critical and localized regimes are demonstrated. Special attention is given to the numerical study of the transport properties of the critical regime and to the numerical verification of the single parameter scaling theory of localization. Numerical data for the critical exponent in the orthogonal models in dimension 2 < d, ≤ 5 are compared with theoretical predictions. We argue that the discrepancy between the theory and numerical data is due to the absence of the self-averaging of transmission quantities. This complicates the analytical analysis of the disordered systems. Finally, theoretical methods of description of weakly disordered systems are explained and their possible generalization to the localized regime is discussed. Since we concentrate on the one-electron propagation at zero temperature, no effects of electron-electron interaction and incoherent scattering are discussed in the paper.

Effect of Different Time/Temperature Roast Combinations on Peanut Flavor-Descriptive Sensory, Electronic Nose and Electronic Eye Characterization

USDA-ARS?s Scientific Manuscript database

Roasting is of central importance to peanut flavor. Standard industry practice is to roast peanuts to a specific surface color (Hunter L-value) for a given application; however, equivalent surface colors can be generated using different temperature/time roast combinations. To better understand the e...

One-electron reduced density matrices of strongly correlated harmonium atoms.

PubMed

Cioslowski, Jerzy

2015-03-21

Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω(5/6) asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω(2/3) scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill's asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

Electron transfer from a carbon nanotube into vacuum under high electric fields

NASA Astrophysics Data System (ADS)

Filip, L. D.; Smith, R. C.; Carey, J. D.; Silva, S. R. P.

2009-05-01

The transfer of an electron from a carbon nanotube (CNT) tip into vacuum under a high electric field is considered beyond the usual one-dimensional semi-classical approach. A model of the potential energy outside the CNT cap is proposed in order to show the importance of the intrinsic CNT parameters such as radius, length and vacuum barrier height. This model also takes into account set-up parameters such as the shape of the anode and the anode-to-cathode distance, which are generically portable to any modelling study of electron emission from a tip emitter. Results obtained within our model compare well to experimental data. Moreover, in contrast to the usual one-dimensional Wentzel-Kramers-Brillouin description, our model retains the ability to explain non-standard features of the process of electron field emission from CNTs that arise as a result of the quantum behaviour of electrons on the surface of the CNT.

Monte Carlo study of the effective Sherman function for electron polarimetry

NASA Astrophysics Data System (ADS)

Drągowski, M.; Włodarczyk, M.; Weber, G.; Ciborowski, J.; Enders, J.; Fritzsche, Y.; Poliszczuk, A.

2016-12-01

The PEBSI Monte Carlo simulation was upgraded towards usefulness for electron Mott polarimetry. The description of Mott scattering was improved and polarisation transfer in Møller scattering was included in the code. An improved agreement was achieved between the simulation and available experimental data for a 100 keV polarised electron beam scattering off gold foils of various thicknesses. The dependence of the effective Sherman function on scattering angle and target thickness, as well as the method of finding optimal conditions for Mott polarimetry measurements were analysed.

On the interpretation of domain averaged Fermi hole analyses of correlated wavefunctions.

PubMed

Francisco, E; Martín Pendás, A; Costales, Aurora

2014-03-14

Few methods allow for a physically sound analysis of chemical bonds in cases where electron correlation may be a relevant factor. The domain averaged Fermi hole (DAFH) analysis, a tool firstly proposed by Robert Ponec in the 1990's to provide interpretations of the chemical bonding existing between two fragments Ω and Ω' that divide the real space exhaustively, is one of them. This method allows for a partition of the delocalization index or bond order between Ω and Ω' into one electron contributions, but the chemical interpretation of its parameters has been firmly established only for single determinant wavefunctions. In this paper we report a general interpretation based on the concept of excluded density that is also valid for correlated descriptions. Both analytical models and actual computations on a set of simple molecules (H2, N2, LiH, and CO) are discussed, and a classification of the possible DAFH situations is presented. Our results show that this kind of analysis may reveal several correlated assisted bonding patterns that might be difficult to detect using other methods. In agreement with previous knowledge, we find that the effective bond order in covalent links decreases due to localization of electrons driven by Coulomb correlation.

Generalized description of few-electron quantum dots at zero and nonzero magnetic fields

NASA Astrophysics Data System (ADS)

Ciftja, Orion

2007-01-01

We introduce a generalized ground state variational wavefunction for parabolically confined two-dimensional quantum dots that equally applies to both cases of weak (or zero) and strong magnetic field. The wavefunction has a Laughlin-like form in the limit of infinite magnetic field, but transforms into a Jastrow-Slater wavefunction at zero magnetic field. At intermediate magnetic fields (where a fraction of electrons is spin-reversed) it resembles Halperin's spin-reversed wavefunction for the fractional quantum Hall effect. The properties of this variational wavefunction are illustrated for the case of two-dimensional quantum dot helium (a system of two interacting electrons in a parabolic confinement potential) where we find the description to be an excellent representation of the true ground state for the whole range of magnetic fields.

Electron Transport in Hall Thrusters

NASA Astrophysics Data System (ADS)

McDonald, Michael Sean

Despite high technological maturity and a long flight heritage, computer models of Hall thrusters remain dependent on empirical inputs and a large part of thruster development to date has been heavily experimental in nature. This empirical approach will become increasingly unsustainable as new high-power thrusters tax existing ground test facilities and more exotic thruster designs stretch and strain the boundaries of existing design experience. The fundamental obstacle preventing predictive modeling of Hall thruster plasma properties and channel erosion is the lack of a first-principles description of electron transport across the strong magnetic fields between the cathode and anode. In spite of an abundance of proposed transport mechanisms, accurate assessments of the magnitude of electron current due to any one mechanism are scarce, and comparative studies of their relative influence on a single thruster platform simply do not exist. Lacking a clear idea of what mechanism(s) are primarily responsible for transport, it is understandably difficult for the electric propulsion scientist to focus his or her theoretical and computational tools on the right targets. This work presents a primarily experimental investigation of collisional and turbulent Hall thruster electron transport mechanisms. High-speed imaging of the thruster discharge channel at tens of thousands of frames per second reveals omnipresent rotating regions of elevated light emission, identified with a rotating spoke instability. This turbulent instability has been shown through construction of an azimuthally segmented anode to drive significant cross-field electron current in the discharge channel, and suggestive evidence points to its spatial extent into the thruster near-field plume as well. Electron trajectory simulations in experimentally measured thruster electromagnetic fields indicate that binary collisional transport mechanisms are not significant in the thruster plume, and experiments altering the bias potential of thruster surfaces show minimal effects from electron collisions with thruster surfaces. Taken together these results motivate further investigation of the rotating spoke instability and development of an analytic description to permit its inclusion in next generation Hall thruster models.

Quantum Monte Carlo studies of solvated systems

NASA Astrophysics Data System (ADS)

Schwarz, Kathleen; Letchworth Weaver, Kendra; Arias, T. A.; Hennig, Richard G.

2011-03-01

Solvation qualitatively alters the energetics of diverse processes from protein folding to reactions on catalytic surfaces. An explicit description of the solvent in quantum-mechanical calculations requires both a large number of electrons and exploration of a large number of configurations in the phase space of the solvent. These problems can be circumvented by including the effects of solvent through a rigorous classical density-functional description of the liquid environment, thereby yielding free energies and thermodynamic averages directly, while eliminating the need for explicit consideration of the solvent electrons. We have implemented and tested this approach within the CASINO Quantum Monte Carlo code. Our method is suitable for calculations in any basis within CASINO, including b-spline and plane wave trial wavefunctions, and is equally applicable to molecules, surfaces, and crystals. For our preliminary test calculations, we use a simplified description of the solvent in terms of an isodensity continuum dielectric solvation approach, though the method is fully compatible with more reliable descriptions of the solvent we shall employ in the future.

QM/MM hybrid calculation of biological macromolecules using a new interface program connecting QM and MM engines

NASA Astrophysics Data System (ADS)

Hagiwara, Yohsuke; Ohta, Takehiro; Tateno, Masaru

2009-02-01

An interface program connecting a quantum mechanics (QM) calculation engine, GAMESS, and a molecular mechanics (MM) calculation engine, AMBER, has been developed for QM/MM hybrid calculations. A protein-DNA complex is used as a test system to investigate the following two types of QM/MM schemes. In a 'subtractive' scheme, electrostatic interactions between QM/MM regions are truncated in QM calculations; in an 'additive' scheme, long-range electrostatic interactions within a cut-off distance from QM regions are introduced into one-electron integration terms of a QM Hamiltonian. In these calculations, 338 atoms are assigned as QM atoms using Hartree-Fock (HF)/density functional theory (DFT) hybrid all-electron calculations. By comparing the results of the additive and subtractive schemes, it is found that electronic structures are perturbed significantly by the introduction of MM partial charges surrounding QM regions, suggesting that biological processes occurring in functional sites are modulated by the surrounding structures. This also indicates that the effects of long-range electrostatic interactions involved in the QM Hamiltonian are crucial for accurate descriptions of electronic structures of biological macromolecules.

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

Plasser, Felix, E-mail: felix.plasser@univie.ac.at

A new perspective into correlation effects in electronically excited states is provided through quantum information theory. The entanglement between the electron and hole quasiparticles is examined, and it is shown that the related entanglement entropy can be computed from the eigenvalue spectrum of the well-known natural transition orbital (NTO) decomposition. Non-vanishing entanglement is obtained whenever more than one NTO pair is involved, i.e., in the case of a multiconfigurational or collective excitation. An important implication is that in the case of entanglement it is not possible to gain a complete description of the state character from the orbitals alone, butmore » more specific analysis methods are required to decode the mutual information between the electron and hole. Moreover, the newly introduced number of entangled states is an important property by itself giving information about excitonic structure. The utility of the formalism is illustrated in the cases of the excited states of two interacting ethylene molecules, the conjugated polymer para-phenylene vinylene, and the naphthalene molecule.« less

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2).

PubMed

Ostadhossein, Alireza; Rahnamoun, Ali; Wang, Yuanxi; Zhao, Peng; Zhang, Sulin; Crespi, Vincent H; van Duin, Adri C T

2017-02-02

Two-dimensional layers of molybdenum disulfide, MoS 2 , have been recognized as promising materials for nanoelectronics due to their exceptional electronic and optical properties. Here we develop a new ReaxFF reactive potential that can accurately describe the thermodynamic and structural properties of MoS 2 sheets, guided by extensive density functional theory simulations. This potential is then applied to the formation energies of five different types of vacancies, various vacancy migration barriers, and the transition barrier between the semiconducting 2H and metallic 1T phases. The energetics of ripplocations, a recently observed defect in van der Waals layers, is examined, and the interplay between these defects and sulfur vacancies is studied. As strain engineering of MoS 2 sheets is an effective way to manipulate the sheets' electronic and optical properties, the new ReaxFF description can provide valuable insights into morphological changes that occur under various loading conditions and defect distributions, thus allowing one to tailor the electronic properties of these 2D crystals.

Electrons and Phonons in Semiconductor Multilayers

NASA Astrophysics Data System (ADS)

Ridley, B. K.

1996-11-01

This book provides a detailed description of the quantum confinement of electrons and phonons in semiconductor wells, superlattices and quantum wires, and shows how this affects their mutual interactions. It discusses the transition from microscopic to continuum models, emphasizing the use of quasi-continuum theory to describe the confinement of optical phonons and electrons. The hybridization of optical phonons and their interactions with electrons are treated, as are other electron scattering mechanisms. The book concludes with an account of the electron distribution function in three-, two- and one-dimensional systems, in the presence of electrical or optical excitation. This text will be of great use to graduate students and researchers investigating low-dimensional semiconductor structures, as well as to those developing new devices based on these systems.

Tight-binding modeling and low-energy behavior of the semi-Dirac point.

PubMed

Banerjee, S; Singh, R R P; Pardo, V; Pickett, W E

2009-07-03

We develop a tight-binding model description of semi-Dirac electronic spectra, with highly anisotropic dispersion around point Fermi surfaces, recently discovered in electronic structure calculations of VO2-TiO2 nanoheterostructures. We contrast their spectral properties with the well-known Dirac points on the honeycomb lattice relevant to graphene layers and the spectra of bands touching each other in zero-gap semiconductors. We also consider the lowest order dispersion around one of the semi-Dirac points and calculate the resulting electronic energy levels in an external magnetic field. In spite of apparently similar electronic structures, Dirac and semi-Dirac systems support diverse low-energy physics.

One and two-phonon processes of the spin-flip relaxation in quantum dots: Spin-phonon coupling mechanism

NASA Astrophysics Data System (ADS)

Wang, Zi-Wu; Li, Shu-Shen

2012-07-01

We investigate the spin-flip relaxation in quantum dots using a non-radiation transition approach based on the descriptions for the electron-phonon deformation potential and Fröhlich interaction in the Pavlov-Firsov spin-phonon Hamiltonian. We give the comparisons of the electron relaxations with and without spin-flip assisted by one and two-phonon processes. Calculations are performed for the dependence of the relaxation time on the external magnetic field, the temperature and the energy separation between the Zeeman sublevels of the ground and first-excited state. We find that the electron relaxation time of the spin-flip process is more longer by three orders of magnitudes than that of no spin-flip process.

Local Atomic Arrangements and Band Structure of Boron Carbide.

PubMed

Rasim, Karsten; Ramlau, Reiner; Leithe-Jasper, Andreas; Mori, Takao; Burkhardt, Ulrich; Borrmann, Horst; Schnelle, Walter; Carbogno, Christian; Scheffler, Matthias; Grin, Yuri

2018-05-22

Boron carbide, the simple chemical combination of boron and carbon, is one of the best-known binary ceramic materials. Despite that, a coherent description of its crystal structure and physical properties resembles one of the most challenging problems in materials science. By combining ab initio computational studies, precise crystal structure determination from diffraction experiments, and state-of-the-art high-resolution transmission electron microscopy imaging, this concerted investigation reveals hitherto unknown local structure modifications together with the known structural alterations. The mixture of different local atomic arrangements within the real crystal structure reduces the electron deficiency of the pristine structure CBC+B 12 , answering the question about electron precise character of boron carbide and introducing new electronic states within the band gap, which allow a better understanding of physical properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Universality of Electron Distributions in Extensive Air Showers

NASA Astrophysics Data System (ADS)

Śmiałkowski, Andrzej; Giller, Maria

2018-02-01

Based on extensive air shower simulations, it is shown that electron distributions with respect to two angles determining the electron direction at a given shower age, for a fixed electron energy and lateral distance, are universal. This means that the distributions do not depend on the primary particle energy or mass (thus, neither on the interaction model), shower zenith angle, or shower to shower fluctuations, if they are taken at the same shower age. Together with previous work showing the universality of the distributions of the electron energy, lateral distance (integrated over angles), and angle (integrated over lateral distance) for fixed electron energy, this paper completes a full universal description of the electron states at various shower ages. Analytical parametrizations of the full electron states are given. It is also shown that some distributions can be described by a number of variables smaller than five, with the new ones being products of old ones raised to some power. The accuracy of the present parametrization is sufficiently good to apply to showers with a primary energy uncertainty of 14% (as is the case at the Pierre Auger Observatory). The shower fluctuations in the chosen bins of the multidimensional variable space are about 6%, determining the minimum uncertainty needed for the parametrization of the universal distributions. An analytical way of estimating the effect of the geomagnetic field is given. Thanks to the universality of the electron distribution in any shower, a new method of shower reconstruction can be worked out from the data from observatories using the fluorescence technique. The light fluxes (both fluorescence and Cherenkov) for any shower age can be exactly predicted for a shower with any primary energy and shower maximum depth, so that the two quantities can be obtained by best fitting the predictions to the measurements.

Continuum and atomistic description of excess electrons in TiO2

NASA Astrophysics Data System (ADS)

Maggio, Emanuele; Martsinovich, Natalia; Troisi, Alessandro

2016-02-01

The modelling of an excess electron in a semiconductor in a prototypical dye sensitised solar cell is carried out using two complementary approaches: atomistic simulation of the TiO2 nanoparticle surface is complemented by a dielectric continuum model of the solvent-semiconductor interface. The two methods are employed to characterise the bound (excitonic) states formed by the interaction of the electron in the semiconductor with a positive charge opposite the interface. Density-functional theory (DFT) calculations show that the excess electron in TiO2 in the presence of a counterion is not fully localised but extends laterally over a large region, larger than system sizes accessible to DFT calculations. The numerical description of the excess electron at the semiconductor-electrolyte interface based on the continuum model shows that the exciton is also delocalised over a large area: the exciton radius can have values from tens to hundreds of Ångströms, depending on the nature of the semiconductor (characterised by the dielectric constant and the electron effective mass in our model).

Optical and electronic structure description of metal-doped phthalocyanines.

PubMed

Leal, Luciano Almeida; da Cunha, Wiliam Ferreira; Ribeiro Junior, Luiz Antonio; Pereira, Tamires Lima; Blawid, Stefan Michael; de Sousa Junior, Rafael Timóteo; da Silva Filho, Demétrio Antonio

2017-05-01

Phthalocyanines represent a crucial class of organic compounds with high technological appeal. By doping the center of these systems with metals, one obtains the so-called metal-phthalocyanines, whose property of being an effective electron donor allows for potentially interesting uses in organic electronics. In this sense, investigating optical and electronic structure changes in the phthalocyanine profiles in the presence of different metals is of fundamental importance for evaluating the appropriateness of the resulting system as far as these uses are concerned. In the present work, we carry out this kind of effort for phthalocyanines doped with different metals, namely, copper, nickel, and magnesium. Density functional theory was applied to obtain the absorption spectra, and electronic and structural properties of the complexes. Our results suggest that depending on the dopant, a different level of change is achieved. Moreover, electrostatic potential energy mapping shows how the charge distribution can be affected by solar radiation. Our contribution is crucial in describing the best possible candidates for use in different organic photovoltaic applications. Graphical Abstract Representation of meta-phthalocyanine systems. All calculations of this work are based on varying metal position along z axis, considering the z-axis has its zero point matching with the center of phthalocyanine cavityconsidering.

Spin-density functional theory treatment of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2016-09-01

The He+-He collision system presents an interesting challenge to theory. On one hand, a full treatment of the three-electron dynamics constitutes a massive computational problem that has not been attempted yet; on the other hand, simplified independent-particle-model based descriptions may only provide partial information on either the transitions of the initial target electrons or on the transitions of the projectile electron, depending on the choice of atomic model potentials. We address the He+-He system within the spin-density functional theory framework on the exchange-only level. The Krieger-Li-Iafrate (KLI) approximation is used to calculate the exchange potentials for the spin-up and spin-down electrons, which ensures the correct asymptotic behavior of the effective (Kohn-Sham) potential consisting of exchange, Hartree and nuclear Coulomb potentials. The orbitals are propagated with the two-center basis generator method. In each time step, simplified versions of them are fed into the KLI equations to calculate the Kohn-Sham potential, which, in turn, is used to generate the orbitals in the next time step. First results for the transitions of all electrons and the resulting charge-changing total cross sections will be presented at the conference. Work supported by NSERC, Canada.

On the Charge transport regime of crystalline organic semiconductors: diffusion limited by thermal off-diagonal electronic disorder

NASA Astrophysics Data System (ADS)

Troisi, Alessandro

2006-03-01

In organic crystalline semiconductor molecular components are held together by very weak interactions and the transfer integrals between neighboring molecular orbitals are extremely sensitive to small nuclear displacements. We used a mixed quantum chemical and molecular dynamic methodology to assess the effect of thermal structural fluctuations on the modulation of the transfer integrals between close molecules. We have found that the fluctuations of the transfer integrals are of the same order of magnitude of their average value for pentacene and anthracene. This condition makes the band description inadequate because a dynamic localization takes place and the translational symmetry is completely broken for the electronic states. We also present a simple one-dimensional semiclassical model that incorporates the effects of dynamical localization and allows the numerical computation of the charge mobility for ordered organic semiconductors. These results explain several contrasting experimental observations pointing sometimes to a delocalized ``band-like'' transport and sometimes to the existence of strongly localized charge carriers.

Electron transport in ultra-thin films and ballistic electron emission microscopy

NASA Astrophysics Data System (ADS)

Claveau, Y.; Di Matteo, S.; de Andres, P. L.; Flores, F.

2017-03-01

We have developed a calculation scheme for the elastic electron current in ultra-thin epitaxial heterostructures. Our model uses a Keldysh’s non-equilibrium Green’s function formalism and a layer-by-layer construction of the epitaxial film. Such an approach is appropriate to describe the current in a ballistic electron emission microscope (BEEM) where the metal base layer is ultra-thin and generalizes a previous one based on a decimation technique appropriated for thick slabs. This formalism allows a full quantum mechanical description of the transmission across the epitaxial heterostructure interface, including multiple scattering via the Dyson equation, which is deemed a crucial ingredient to describe interfaces of ultra-thin layers properly in the future. We introduce a theoretical formulation needed for ultra-thin layers and we compare with results obtained for thick Au(1 1 1) metal layers. An interesting effect takes place for a width of about ten layers: a BEEM current can propagate via the center of the reciprocal space (\\overlineΓ ) along the Au(1 1 1) direction. We associate this current to a coherent interference finite-width effect that cannot be found using a decimation technique. Finally, we have tested the validity of the handy semiclassical formalism to describe the BEEM current.

A connection between domain-averaged Fermi hole orbitals and electron number distribution functions in real space.

PubMed

Francisco, E; Martín Pendás, A; Blanco, M A

2009-09-28

We show in this article how for single-determinant wave functions the one-electron functions derived from the diagonalization of the Fermi hole, averaged over an arbitrary domain Omega of real space, and expressed in terms of the occupied canonical orbitals, describe coarse-grained statistically independent electrons. With these domain-averaged Fermi hole (DAFH) orbitals, the full electron number distribution function (EDF) is given by a simple product of one-electron events. This useful property follows from the simultaneous orthogonality of the DAFH orbitals in Omega, Omega(')=R(3)-Omega, and R(3). We also show how the interfragment (shared electron) delocalization index, delta(Omega,Omega(')), transforms into a sum of one-electron DAFH contributions. Description of chemical bonding in terms of DAFH orbitals provides a vivid picture relating bonding and delocalization in real space. DAFH and EDF analyses are performed on several test systems to illustrate the close relationship between both concepts. Finally, these analyses clearly prove how DAFH orbitals well localized in Omega or Omega(') can be simply ignored in computing the EDFs and/or delta(Omega,Omega(')), and thus do not contribute to the chemical bonding between the two fragments.

APES: Acute Precipitating Electron Spectrometer - A High Time Resolution Monodirectional Magnetic Deflection Electron Spectrometer

NASA Technical Reports Server (NTRS)

Michell, R. G.; Samara, M.; Grubbs, G., II; Ogasawara, K.; Miller, G.; Trevino, J. A.; Webster, J.; Stange, J.

2016-01-01

We present a description of the Acute Precipitating Electron Spectrometer (APES) that was designed and built for the Ground-to-Rocket Electron Electrodynamics Correlative Experiment (GREECE) auroral sounding rocket mission. The purpose was to measure the precipitating electron spectrum with high time resolution, on the order of milliseconds. The trade-off made in order to achieve high time resolution was to limit the aperture to only one look direction. The energy selection was done by using a permanent magnet to separate the incoming electrons, such that the different energies would fall onto different regions of the microchannel plate and therefore be detected by different anodes. A rectangular microchannel plate (MCP) was used (15 mm x 100 mm), and there was a total of 50 discrete anodes under the MCP, each one 15 mm x 1.5 mm, with a 0.5 mm spacing between anodes. The target energy range of APES was 200 eV to 30 keV.

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.

Electronic quantum confinement in cylindrical potential well

NASA Astrophysics Data System (ADS)

Baltenkov, Arkadiy S.; Msezane, Alfred Z.

2016-04-01

The effects of quantum confinement on the momentum distribution of electrons confined within a cylindrical potential well have been analyzed. The motivation is to understand specific features of the momentum distribution of electrons when the electron behavior is completely controlled by the parameters of a non-isotropic potential cavity. It is shown that studying the solutions of the wave equation for an electron confined in a cylindrical potential well offers the possibility to analyze the confinement behavior of an electron executing one- or two-dimensional motion in the three-dimensional space within the framework of the same mathematical model. Some low-lying electronic states with different symmetries have been considered and the corresponding wave functions have been calculated; the behavior of their nodes and their peak positions with respect to the parameters of the cylindrical well has been analyzed. Additionally, the momentum distributions of electrons in these states have been calculated. The limiting cases of the ratio of the cylinder length H and its radius R0 have been considered; when the cylinder length H significantly exceeds its radius R0 and when the cylinder radius is much greater than its length. The cylindrical quantum confinement effects on the momentum distribution of electrons in these potential wells have been analyzed. The possible application of the results obtained here for the description of the general features in the behavior of electrons in nanowires with metallic type of conductivity (or nanotubes) and ultrathin epitaxial films (or graphene sheets) are discussed. Possible experiments are suggested where the quantum confinement can be manifested. Contribution to the Topical Issue "Atomic Cluster Collisions (7th International Symposium)", edited by Gerardo Delgado Barrio, Andrey Solov'Yov, Pablo Villarreal, Rita Prosmiti.

Development of a 3D numerical code to calculate the trajectories of the blow off electrons emitted by a vacuum surface discharge: Application to the study of the electromagnetic interference induced on a spacecraft

NASA Astrophysics Data System (ADS)

Froger, Etienne

1993-05-01

A description of the electromagnetic behavior of a satellite subjected to an electric discharge is given using a specially developed numerical code. One of the particularities of vacuum discharges, obtained by irradiation of polymers, is the intense emission of electrons into the spacecraft environment. Electromagnetic radiation, associated with the trajectories of the particles around the spacecraft, is considered as the main source of the interference observed. In the absence of accurate orbital data and realistic ground tests, the assessment of these effects requires numerical simulation of the interaction between this electron source and the spacecraft. This is done by the GEODE particle code which is applied to characteristic configurations in order to estimate the spacecraft response to a discharge, which is simulated from a vacuum discharge model designed in laboratory. The spacecraft response to a current injection is simulated by the ALICE numerical three dimensional code. The comparison between discharge and injection effects, from the results given by the two codes, illustrates the representativity of electromagnetic susceptibility tests and the main parameters for their definition.

78 FR 14848 - Duties of Brokers, Dealers, and Investment Advisers

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-07

..., 2013. ADDRESSES: Comments may be submitted by any of the following methods: Electronic Submission: Use... comments more efficiently, please use only one method. The Commission will post all submissions of data on... observational or descriptive data and other information. Such data and other information can be quantitative...

Hunting for Snarks in Quantum Mechanics

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

Hestenes, David

2009-12-08

A long-standing debate over the interpretation of quantum mechanics has centered on the meaning of Schroedinger's wave function {psi} for an electron. Broadly speaking, there are two major opposing schools. On the one side, the Copenhagen school(led by Bohr, Heisenberg and Pauli) holds that {psi} provides a complete description of a single electron state; hence the probability interpretation of {psi}{psi}* expresses an irreducible uncertainty in electron behavior that is intrinsic in nature. On the other side, the realist school(led by Einstein, de Broglie, Bohm and Jaynes) holds that {psi} represents a statistical ensemble of possible electron states; hence it ismore » an incomplete description of a single electron state. I contend that the debaters have overlooked crucial facts about the electron revealed by Dirac theory. In particular, analysis of electron zitterbewegung(first noticed by Schroedinger) opens a window to particle substructure in quantum mechanics that explains the physical significance of the complex phase factor in {psi}. This led to a testable model for particle substructure with surprising support by recent experimental evidence. If the explanation is upheld by further research, it will resolve the debate in favor of the realist school. I give details. The perils of research on the foundations of quantum mechanics have been foreseen by Lewis Carroll in The Hunting of the Snark{exclamation_point}.« less

Proposing Electronic Health Record Usability Requirements Based on Enriched ISO 9241 Metric Usability Model

PubMed Central

Farzandipour, Mehrdad; Riazi, Hossein; Jabali, Monireh Sadeqi

2018-01-01

Introduction: System usability assessment is among the important aspects in assessing the quality of clinical information technology, especially when the end users of the system are concerned. This study aims at providing a comprehensive list of system usability. Methods: This research is a descriptive cross-sectional one conducted using Delphi technique in three phases in 2013. After experts’ ideas were concluded, the final version of the questionnaire including 163 items in three phases was presented to 40 users of information systems in hospitals. The grading ranged from 0-4. Data analysis was conducted using SPSS software. Those requirements with a mean point of three or higher were finally confirmed. Results: The list of system usability requirements for electronic health record was designed and confirmed in nine areas including suitability for the task (24 items), self-descriptiveness (22 items), controllability (19 questions), conformity with user expectations (25 items), error tolerance (21 items), suitability for individualization (7 items), suitability for learning (19 items), visual clarity (18 items) and auditory presentation (8 items). Conclusion: A relatively comprehensive model including useful requirements for using EHR was presented which can increase functionality, effectiveness and users’ satisfaction. Thus, it is suggested that the present model be adopted by system designers and healthcare system institutions to assess those systems. PMID:29719310

Prospects of Anderson's theorem for disordered cuprate superconductors

NASA Astrophysics Data System (ADS)

Ghosal, Amit; Chakraborty, Debmalya; Kaushal, Nitin

2018-05-01

We develop a simple pairing theory of superconductivity in strongly correlated d-wave superconductors for up to a moderate strength of disorder. Our description implements the key ideas of Anderson, originally proposed for disordered s-wave superconductors, but in addition takes care of the inherent strong electronic repulsion in these compounds, as well as the inhomogeneities. We first obtain the self-consistent one-particle states, that capture the effects of disorder exactly, and strong correlations using Gutzwiller approximation. These 'normal states' (at zero temperature) when coupled through BCS-type pairing attractions, produces results which are nearly identical to those from a more sophisticated Gutzwiller augmented Bogoliubov-de Gennes analysis.

Description of Bacterial Respiratory Infections among Department of Defense Beneficiaries, Utilizing Electronic Clinical Laboratory Data, October 2008-September 2013

DTIC Science & Technology

2014-08-01

i Description of bacterial respiratory infections among Department of Defense beneficiaries, utilizing electronic clinical laboratory...Description of Bacterial Respiratory Infections in the DOD, October 2008-September 2013 Prepared: 12 July 2014 EpiData Center Department ii...Description of Bacterial Respiratory Infections in the DOD, October 2008-September 2013 Prepared: 12 July 2014 EpiData Center Department Abstract

A high voltage power supply for the AE-C and D low energy electron experiment

NASA Technical Reports Server (NTRS)

Gillis, J. A.

1974-01-01

A description is given of the electrical and mechanical design and operation of high voltage power supplies for space flight use. The supply was used to generate the spiraltron high voltage for low energy electron experiment on AE-C and D. Two versions of the supply were designed and built; one design is referred to as the low power version (AE-C) and the other as the high power version (AE-D). Performance is discussed under all operating conditions.

A review of cost-effectiveness, cost-containment and economics curricula in graduate medical education.

PubMed

Varkey, Prathibha; Murad, Mohammad H; Braun, Chad; Grall, Kristi J H; Saoji, Vivek

2010-12-01

Numerous studies performed over the last 30 years suggest that doctors have poor knowledge of the costs of medical care. In most graduate medical education programmes, trainees do not receive formal training in cost-effective medical practice. Comprehensive literature search of electronic bibliographic databases for articles that describe health economics, cost-containment and cost-effectiveness curricula in graduate medical education. Critical appraisal of the literature and qualitative description is presented. Heterogeneity of curricula precluded quantitative summary of data. We identified 40 articles that met the inclusion criteria for this review. Internal medicine residents were the targeted learners in 27 studies (68%); Family Medicine and Surgery residents were each targeted in five studies (13%); Rehabilitation, Paediatrics and Emergency Medicine residents were each targeted in one study. In general, the methodological quality of the included studies was poor to moderate and mostly targeted knowledge of health economics or cost-containment as opposed to targeting cost-effectiveness. In terms of describing the standard curricular components, studies sufficiently described the different educational strategies (e.g. didactics, interactive, experiential, self-directed) and the component of learner assessment, but lacked the description of other elements such as needs assessment and curriculum evaluation. Cost-effectiveness curricula in graduate medical education are lacking and clearly needed. © 2010 Blackwell Publishing Ltd.

Electrical control of spin dynamics in finite one-dimensional systems

NASA Astrophysics Data System (ADS)

Pertsova, A.; Stamenova, M.; Sanvito, S.

2011-10-01

We investigate the possibility of the electrical control of spin transfer in monoatomic chains incorporating spin impurities. Our theoretical framework is the mixed quantum-classical (Ehrenfest) description of the spin dynamics, in the spirit of the s-d model, where the itinerant electrons are described by a tight-binding model while localized spins are treated classically. Our main focus is on the dynamical exchange interaction between two well-separated spins. This can be quantified by the transfer of excitations in the form of transverse spin oscillations. We systematically study the effect of an electrostatic gate bias Vg on the interconnecting channel and we map out the long-range dynamical spin transfer as a function of Vg. We identify regions of Vg giving rise to significant amplification of the spin transmission at low frequencies and relate this to the electronic structure of the channel.

Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

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

Nascimento, Daniel R.; DePrince, A. Eugene, E-mail: deprince@chem.fsu.edu

2015-12-07

We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence ofmore » a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.« less

Temperature dependence of the cross section for the fragmentation of thymine via dissociative electron attachment

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

Kopyra, Janina; Abdoul-Carime, Hassan, E-mail: hcarime@ipnl.in2p3.fr

Providing experimental values for absolute Dissociative Electron Attachment (DEA) cross sections for nucleobases at realistic biological conditions is a considerable challenge. In this work, we provide the temperature dependence of the cross section, σ, of the dehydrogenated thymine anion (T − H){sup −} produced via DEA. Within the 393-443 K temperature range, it is observed that σ varies by one order of magnitude. By extrapolating to a temperature of 313 K, the relative DEA cross section for the production of the dehydrogenated thymine anion at an incident energy of 1 eV decreases by 2 orders of magnitude and the absolutemore » value reaches approximately 6 × 10{sup −19} cm{sup 2}. These quantitative measurements provide a benchmark for theoretical prediction and also a contribution to a more accurate description of the effects of ionizing radiation on molecular medium.« less

Electron-neutrino scattering off nuclei from two different theoretical perspectives

NASA Astrophysics Data System (ADS)

Martini, M.; Jachowicz, N.; Ericson, M.; Pandey, V.; Van Cuyck, T.; Van Dessel, N.

2016-07-01

We analyze charged-current electron-neutrino cross sections on carbon. We consider two different theoretical approaches, on one hand the continuum random phase approximation (CRPA) which allows a description of giant resonances and quasielastic excitations, on the other hand the RPA-based calculations which are able to describe multinucleon emission and coherent and incoherent pion production as well as quasielastic excitations. We compare the two approaches in the genuine quasielastic channel, and find a satisfactory agreement between them at large energies while at low energies the collective giant resonances show up only in the CRPA approach. We also compare electron-neutrino cross sections with the corresponding muon-neutrino ones in order to investigate the impact of the different charged-lepton masses. Finally, restricting to the RPA-based approach, we compare the sum of quasielastic, multinucleon emission, coherent, and incoherent one-pion production cross sections (folded with the electron-neutrino T2K flux) with the charged-current inclusive electron-neutrino differential cross sections on carbon measured by T2K. We find a good agreement with the data. The multinucleon component is needed in order to reproduce the T2K electron-neutrino inclusive cross sections.

Automated objective characterization of visual field defects in 3D

NASA Technical Reports Server (NTRS)

Fink, Wolfgang (Inventor)

2006-01-01

A method and apparatus for electronically performing a visual field test for a patient. A visual field test pattern is displayed to the patient on an electronic display device and the patient's responses to the visual field test pattern are recorded. A visual field representation is generated from the patient's responses. The visual field representation is then used as an input into a variety of automated diagnostic processes. In one process, the visual field representation is used to generate a statistical description of the rapidity of change of a patient's visual field at the boundary of a visual field defect. In another process, the area of a visual field defect is calculated using the visual field representation. In another process, the visual field representation is used to generate a statistical description of the volume of a patient's visual field defect.

NHEXAS PHASE I ARIZONA STUDY--STANDARD OPERATING PROCEDURE FOR CLEANING: DESCRIPTIVE QUESTIONNAIRES (UA-D-17.0)

EPA Science Inventory

The purpose of this SOP is to define the steps involved in cleaning the electronic data generated from data entry of the Descriptive Questionnaire. It applies to electronic data corresponding to the Descriptive Questionnaire that was scanned and verified by the Data Staff during...

U.S.-MEXICO BORDER PROGRAM ARIZONA BORDER STUDY--STANDARD OPERATING PROCEDURE FOR CLEANING: DESCRIPTIVE QUESTIONNAIRE (UA-D-17.0)

EPA Science Inventory

The purpose of this SOP is to define the steps involved in cleaning the electronic data generated from data entry of the Descriptive Questionnaire. It applies to electronic data corresponding to the Descriptive Questionnaire that was scanned and verified by the data staff during...

A Multi Water Bag model of drift kinetic electron plasmaa

NASA Astrophysics Data System (ADS)

Morel, Pierre; Ghiro, Florent Dreydemy; Berionni, Vincent; Coulette, David; Besse, Nicolas; Gürcan, Özgür D.

2014-08-01

A Multi Water Bag model is proposed for describing drift kinetic plasmas in a magnetized cylindrical geometry, relevant for various experimental devices, solar wind modeling... The Multi Water Bag (MWB) model is adapted to the description of a plasma with kinetic electrons as well as an arbitrary number of kinetic ions. This allows to describe the kinetic dynamics of the electrons, making possible the study of electron temperature gradient (ETG) modes, in addition to the effects of non adiabatic electrons on the ion temperature gradient (ITG) modes, that are of prime importance in the magnetized plasmas micro-turbulence [X. Garbet, Y. Idomura, L. Villard, T.H. Watanabe, Nucl. Fusion 50, 043002 (2010); J.A. Krommes, Ann. Rev. Fluid Mech. 44, 175 (2012)]. The MWB model is shown to link kinetic and fluid descriptions, depending on the number of bags considered. Linear stability of the ETG modes is presented and compared to the existing results regarding cylindrical ITG modes [P. Morel, E. Gravier, N. Besse, R. Klein, A. Ghizzo, P. Bertrand, W. Garbet, Ph. Ghendrih, V. Grandgirard, Y. Sarazin, Phys. Plasmas 14, 112109 (2007)].

Optoelectronics and defect levels in hydroxyapatite by first-principles.

PubMed

Avakyan, Leon A; Paramonova, Ekaterina V; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S; Bugaev, Lusegen A

2018-04-21

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

Optoelectronics and defect levels in hydroxyapatite by first-principles

NASA Astrophysics Data System (ADS)

Avakyan, Leon A.; Paramonova, Ekaterina V.; Coutinho, José; Öberg, Sven; Bystrov, Vladimir S.; Bugaev, Lusegen A.

2018-04-01

Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material (e.g., in photo-catalysis) depend on how well we understand its fundamental properties. Among the ones that are either unknown or not known accurately, we have the electronic band structure and all that relates to it, including the bandgap width. We employ state-of-the-art methodologies, including density hybrid-functional theory and many-body perturbation theory within the dynamically screened single-particle Green's function approximation, to look at the optoelectronic properties of HAp. These methods are also applied to the calculation of defect levels. We find that the use of a mix of (semi-)local and exact exchange in the exchange-correlation functional brings a drastic improvement to the band structure. Important side effects include improvements in the description of dielectric and optical properties not only involving conduction band (excited) states but also the valence. We find that the highly dispersive conduction band bottom of HAp originates from anti-bonding σ* states along the ⋯OH-OH-⋯ infinite chain, suggesting the formation of a conductive 1D-ice phase. The choice of the exchange-correlation treatment to the calculation of defect levels was also investigated by using the OH-vacancy as a testing model. We find that donor and acceptor transitions obtained within semi-local density functional theory (DFT) differ from those of hybrid-DFT by almost 2 eV. Such a large discrepancy emphasizes the importance of using a high-quality description of the electron-electron interactions in the calculation of electronic and optical transitions of defects in HAp.

Dynamic mapping of EDDL device descriptions to OPC UA

NASA Astrophysics Data System (ADS)

Atta Nsiah, Kofi; Schappacher, Manuel; Sikora, Axel

2017-07-01

OPC UA (Open Platform Communications Unified Architecture) is already a well-known concept used widely in the automation industry. In the area of factory automation, OPC UA models the underlying field devices such as sensors and actuators in an OPC UA server to allow connecting OPC UA clients to access device-specific information via a standardized information model. One of the requirements of the OPC UA server to represent field device data using its information model is to have advanced knowledge about the properties of the field devices in the form of device descriptions. The international standard IEC 61804 specifies EDDL (Electronic Device Description Language) as a generic language for describing the properties of field devices. In this paper, the authors describe a possibility to dynamically map and integrate field device descriptions based on EDDL into OPCUA.

a Time-Dependent Many-Electron Approach to Atomic and Molecular Interactions

NASA Astrophysics Data System (ADS)

Runge, Keith

A new methodology is developed for the description of electronic rearrangement in atomic and molecular collisions. Using the eikonal representation of the total wavefunction, time -dependent equations are derived for the electronic densities within the time-dependent Hartree-Fock approximation. An averaged effective potential which ensures time reversal invariance is used to describe the effect of the fast electronic transitions on the slower nuclear motions. Electron translation factors (ETF) are introduced to eliminate spurious asymptotic couplings, and a local ETF is incorporated into a basis of traveling atomic orbitals. A reference density is used to describe local electronic relaxation and to account for the time propagation of fast and slow motions, and is shown to lead to an efficient integration scheme. Expressions for time-dependent electronic populations and polarization parameters are given. Electronic integrals over Gaussians including ETFs are derived to extend electronic state calculations to dynamical phenomena. Results of the method are in good agreement with experimental data for charge transfer integral cross sections over a projectile energy range of three orders of magnitude in the proton-Hydrogen atom system. The more demanding calculations of integral alignment, state-to-state integral cross sections, and differential cross sections are found to agree well with experimental data provided care is taken to include ETFs in the calculation of electronic integrals and to choose the appropriate effective potential. The method is found to be in good agreement with experimental data for the calculation of charge transfer integral cross sections and state-to-state integral cross sections in the one-electron heteronuclear Helium(2+)-Hydrogen atom system and in the two-electron system, Hydrogen atom-Hydrogen atom. Time-dependent electronic populations are seen to oscillate rapidly in the midst of collision event. In particular, multiple exchanges of the electron are seen to occur in the proton-Hydrogen atom system at low collision energies. The concepts and results derived from the approach provide new insight into the dynamics of nuclear screening and electronic rearrangement in atomic collisions.

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

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

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. Here, we consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent “spontaneous” emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using themore » SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978)] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.« less

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

NASA Astrophysics Data System (ADS)

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim; Martinez, Todd; Chen, Hsing-Ta; Subotnik, Joseph E.

2018-03-01

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent "spontaneous" emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using the SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978), 10.1063/1.436793] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

DOE PAGES

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim; ...

2018-03-12

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. Here, we consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent “spontaneous” emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using themore » SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978)] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.« less

Invited Paper - Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

NASA Astrophysics Data System (ADS)

Cremer, Dieter

The electron correlation effects covered by density functional theory (DFT) can be assessed qualitatively by comparing DFT densities ρ(r) with suitable reference densities obtained with wavefunction theory (WFT) methods that cover typical electron correlation effects. The analysis of difference densities ρ(DFT)-ρ(WFT) reveals that LDA and GGA exchange (X) functionals mimic non-dynamic correlation effects in an unspecified way. It is shown that these long range correlation effects are caused by the self-interaction error (SIE) of standard X functionals. Self-interaction corrected (SIC) DFT exchange gives, similar to exact exchange, for the bonding region a delocalized exchange hole, and does not cover any correlation effects. Hence, the exchange SIE is responsible for the fact that DFT densities often resemble MP4 or MP2 densities. The correlation functional changes X-only DFT densities in a manner observed when higher order coupling effects between lower order N-electron correlation effects are included. Hybrid functionals lead to changes in the density similar to those caused by SICDFT, which simply reflects the fact that hybrid functionals have been developed to cover part of the SIE and its long range correlation effects in a balanced manner. In the case of spin-unrestricted DFT (UDFT), non-dynamic electron correlation effects enter the calculation both via the X functional and via the wavefunction, which may cause a double-counting of correlation effects. The use of UDFT in the form of permuted orbital and broken-symmetry DFT (PO-UDFT, BS-UDFT) can lead to reasonable descriptions of multireference systems provided certain conditions are fulfilled. More reliable, however, is a combination of DFT and WFT methods, which makes the routine description of multireference systems possible. The development of such methods implies a separation of dynamic and non-dynamic correlation effects. Strategies for accomplishing this goal are discussed in general and tested in practice for CAS (complete active space)-DFT.

Electronic inhomogeneity in a Kondo lattice

PubMed Central

Bauer, E. D.; Yang, Yi-feng; Capan, C.; Urbano, R. R.; Miclea, C. F.; Sakai, H.; Ronning, F.; Graf, M. J.; Balatsky, A. V.; Movshovich, R.; Bianchi, A. D.; Reyes, A. P.; Kuhns, P. L.; Thompson, J. D.; Fisk, Z.

2011-01-01

Inhomogeneous electronic states resulting from entangled spin, charge, and lattice degrees of freedom are hallmarks of strongly correlated electron materials; such behavior has been observed in many classes of d-electron materials, including the high-Tc copper-oxide superconductors, manganites, and most recently the iron–pnictide superconductors. The complexity generated by competing phases in these materials constitutes a considerable theoretical challenge—one that still defies a complete description. Here, we report a manifestation of electronic inhomogeneity in a strongly correlated f-electron system, using CeCoIn5 as an example. A thermodynamic analysis of its superconductivity, combined with nuclear quadrupole resonance measurements, shows that nonmagnetic impurities (Y, La, Yb, Th, Hg, and Sn) locally suppress unconventional superconductivity, generating an inhomogeneous electronic “Swiss cheese” due to disrupted periodicity of the Kondo lattice. Our analysis may be generalized to include related systems, suggesting that electronic inhomogeneity should be considered broadly in Kondo lattice materials.

The Investigation of The Relationship Electronic Energy ˜ 1/ (Internuclear Distance) Regarding The Vibrational Electronic States of Hydrogen Molecule

NASA Astrophysics Data System (ADS)

Yarman, Tolga; Yarman, Faruk; Ozaydin, Fatih

2003-05-01

The first author has previously shown the following [1]: Theorem 1: In a ``real" atomic or molecular wave-like description (i.e. a description embodying potential energy terms, in only Coulombian form), if different masses involved by the object are all over multiplied by the arbitrary number C, then the size of space R in which this object is installed, shrinks as much, and the total energy E of the object, is increased as much. We shall call M, the characteristic mass, a compound mass carrying the labour delineated by the internal motion of the object in hand. Since this is a mass, multiplying all of the different particles masses taking place in the object by C, makes it that M too is multiplied by C. This leads Theorem 2, as well as Theorem 3. Theorem 2: For any real wave like object, the product EMR^2 remains invariant, were M multiplied by the arbitrary number C. Theorem 3: The quantity EMR^2 is strapped to h^2. Thus, EMR^2 ˜ h^2 (1). Herein, we consider the cast EMR^2 , along the Born and Oppenheimer (B and O) Approximation [2], applied to the Schrodinger description of a diatomic molecule. It is known that, through the B and O Approximation, the nuclei motion of a diatomic molecule on the one hand, and the electronic motion associated with it on the other hand, can be handled through separate descriptions. In this work we are interested in only the electronic motion, for which the Schrodinger equation embodies only one mass, that of the electron mass; furthermore the overall potential energy input to this equation is made of just Coulomb potential energy terms, which makes that the description of concern is a real one. Thus Eq.(1), for the electronic motion of the bond in consideration, becomes 8π^2Emg_(in)R=n_in_jh^2 (2) ; m is the electron mass (here playing the role of the characteristic mass); E is the magnitude of the electronic energy of the molecule in hand, at the given state, and R the internuclear distance of the molecule at this state; ni and nj are the principal quantum numbers to be associated with the bond electrons; g_in usually around unity, is a coefficient insuring the equality; since it purely depends on the electronic configuration, it is expected to remain the same for excited levels configured similarly. Let N= n_inj (3), since we will have to deal with only the product of the quantum numbers coming into play. We show elsewhere that, for excited electronic states of a given molecule bearing an electronic configuration similar to that displayed by the ground state, we have [3] N=R/R0 (4), where R is the internuclear distance of the bond at the excited electronic level in consideration, and R0 the internuclear distance the bond assumes at the ground level. E is normally given as E=E0 - Te (5), where E0 is the magnitude of the ground state electronic energy of the molecule, and Te a tabulated quantity. Eq.(2) then becomes T_e=E0 - n_in_jh^2/(8π^2mg_inR) (6). For electronic states configured like the ground state, we expect the coefficient g_in, to remain practically the same. Thence the plot of Te for these states versus 1/R should come out as a decreasing straight line; it indeed does. The intersection of this straight line with the Te axis, furnishes E_0, the ground state electronic energy, and the slope of it furnishes the coefficient g_in. Note that Eq.(6) is valid for any diatomic molecule. We check this equation, on the basis of H_2, the only molecule providing us with sufficient amount of data. Thus out of some twenty pairs of electronic data, for which g_in is practically the same as that of the ground state, we have drawn Te versus the inverse of the corresponding internuclear distance, to obtain a nicely decreasing straight straight line, whose intersection with the axis of Te satisfactorily furnishes ˜ 31 ev. [1] T. Yarman, A New Approach to the Architecture of Diatomic Molecules, DAMOP 2001 Meeting, APS, May 16-19, 2001, London, Ontario, Canada. [2] Born and Oppenheimer, Ann. Physik, 84, 457 (1927). [3] T. Yarman, Quantum Numbers Related to Excited States of Complex Structures, APS Meeting, April 5-8, Philadelphia, USA

Modeling and simulation of electronic structure, material interface and random doping in nano electronic devices

PubMed Central

Chen, Duan; Wei, Guo-Wei

2010-01-01

The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano scale. By optimization of the energy functional, we derive consistently-coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I-V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical convergence and model well-posedness are also investigated in the present work. PMID:20396650

Topology of megagauss magnetic fields and of heat-carrying electrons produced in a high-power laser-solid interaction.

PubMed

Lancia, L; Albertazzi, B; Boniface, C; Grisollet, A; Riquier, R; Chaland, F; Le Thanh, K-C; Mellor, Ph; Antici, P; Buffechoux, S; Chen, S N; Doria, D; Nakatsutsumi, M; Peth, C; Swantusch, M; Stardubtsev, M; Palumbo, L; Borghesi, M; Willi, O; Pépin, H; Fuchs, J

2014-12-05

The intricate spatial and energy distribution of magnetic fields, self-generated during high power laser irradiation (at Iλ^{2}∼10^{13}-10^{14}  W.cm^{-2}.μm^{2}) of a solid target, and of the heat-carrying electron currents, is studied in inertial confinement fusion (ICF) relevant conditions. This is done by comparing proton radiography measurements of the fields to an improved magnetohydrodynamic description that fully takes into account the nonlocality of the heat transport. We show that, in these conditions, magnetic fields are rapidly advected radially along the target surface and compressed over long time scales into the dense parts of the target. As a consequence, the electrons are weakly magnetized in most parts of the plasma flow, and we observe a reemergence of nonlocality which is a crucial effect for a correct description of the energetics of ICF experiments.

Correlation and nuclear distortion effects of Cr-substituted ZnSe.

PubMed

Tablero, C

2007-04-28

There is a great deal of interest in the effect of the correlation and effect of the atomic distortion in materials with a metallic intermediate band. This band, situated within the semiconductor band gaps, would be split, thus creating two bands, a full one below the Fermi energy and an empty one above it, i.e., a metal-insulator transition. This basic electronic band structure corresponds to intermediate band materials and is characteristic of transparent-conducting oxides, up and down converters, and intermediate band solar cells. A sufficiently high density of Cr in ZnSe substituting the Zn atoms leads to a microscopic intermediate band, in which these effects will be analyzed. A Hubbard term has been included to improve the description of the many-body effect. This term modifies the bandwidth of the intermediate band, the Fermi energy, and breaks the orbital-occupation degeneracy. From the results, the intermediate band is not split within the range of Hubbard term values analyzed and for Cr substituting Zn from 0.463% to 3.125% of Cr atomic concentration.

Automatic Identification System (AIS) Collection and Reach-back System: System Description

DTIC Science & Technology

2014-08-20

installation. 8.1.1 Power The HPS requires three NEMA 5 outlets, one each for the RPC, BPC, and KG-175D TACLANE-micro COMSEC device. The HPS draws less than...Military Sealift Command NEMA National Electrical Manufacturers Association NMEA National Marine Electronics Association NRL Naval Research Laboratory OTH-G

A Failing Grade for WEEE Take-Back Programs for Information Technology Equipment

ERIC Educational Resources Information Center

Nakajima, Nina; Vanderburg, Willem H.

2005-01-01

Product take-back (also called extended producer responsibility) has become a trend for dealing with the garbage resulting from categories of problematic products. Waste electrical and electronic equipment (WEEE) is one such category with computer equipment being of particular significance. This article provides a description of the European…

Visualizing changes in electron distribution in coupled chains of cytochrome bc(1) by modifying barrier for electron transfer between the FeS cluster and heme c(1).

PubMed

Cieluch, Ewelina; Pietryga, Krzysztof; Sarewicz, Marcin; Osyczka, Artur

2010-02-01

Cytochrome c(1) of Rhodobacter (Rba.) species provides a series of mutants which change barriers for electron transfer through the cofactor chains of cytochrome bc(1) by modifying heme c(1) redox midpoint potential. Analysis of post-flash electron distribution in such systems can provide useful information about the contribution of individual reactions to the overall electron flow. In Rba. capsulatus, the non-functional low-potential forms of cytochrome c(1) which are devoid of the disulfide bond naturally present in this protein revert spontaneously by introducing a second-site suppression (mutation A181T) that brings the potential of heme c(1) back to the functionally high levels, yet maintains it some 100 mV lower from the native value. Here we report that the disulfide and the mutation A181T can coexist in one protein but the mutation exerts a dominant effect on the redox properties of heme c(1) and the potential remains at the same lower value as in the disulfide-free form. This establishes effective means to modify a barrier for electron transfer between the FeS cluster and heme c(1) without breaking disulfide. A comparison of the flash-induced electron transfers in native and mutated cytochrome bc(1) revealed significant differences in the post-flash equilibrium distribution of electrons only when the connection of the chains with the quinone pool was interrupted at the level of either of the catalytic sites by the use of specific inhibitors, antimycin or myxothiazol. In the non-inhibited system no such differences were observed. We explain the results using a kinetic model in which a shift in the equilibrium of one reaction influences the equilibrium of all remaining reactions in the cofactor chains. It follows a rather simple description in which the direction of electron flow through the coupled chains of cytochrome bc(1) exclusively depends on the rates of all reversible partial reactions, including the Q/QH2 exchange rate to/from the catalytic sites. 2009 Elsevier B.V. All rights reserved.

Electronic tools to support medication reconciliation: a systematic review.

PubMed

Marien, Sophie; Krug, Bruno; Spinewine, Anne

2017-01-01

Medication reconciliation (MedRec) is essential for reducing patient harm caused by medication discrepancies across care transitions. Electronic support has been described as a promising approach to moving MedRec forward. We systematically reviewed the evidence about electronic tools that support MedRec, by (a) identifying tools; (b) summarizing their characteristics with regard to context, tool, implementation, and evaluation; and (c) summarizing key messages for successful development and implementation. We searched PubMed, the Cumulative Index to Nursing and Allied Health Literature, Embase, PsycINFO, and the Cochrane Library, and identified additional reports from reference lists, reviews, and patent databases. Reports were included if the electronic tool supported medication history taking and the identification and resolution of medication discrepancies. Two researchers independently selected studies, evaluated the quality of reporting, and extracted data. Eighteen reports relative to 11 tools were included. There were eight quality improvement projects, five observational effectiveness studies, three randomized controlled trials (RCTs) or RCT protocols (ie, descriptions of RCTs in progress), and two patents. All tools were developed in academic environments in North America. Most used electronic data from multiple sources and partially implemented functionalities considered to be important. Relevant information on functionalities and implementation features was frequently missing. Evaluations mainly focused on usability, adherence, and user satisfaction. One RCT evaluated the effect on potential adverse drug events. Successful implementation of electronic tools to support MedRec requires favorable context, properly designed tools, and attention to implementation features. Future research is needed to evaluate the effect of these tools on the quality and safety of healthcare. © The Author 2016. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

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

Andrés, Nahuel, E-mail: nandres@iafe.uba.ar; Gómez, Daniel; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón I, 1428 Buenos Aires

We present a full two-fluid magnetohydrodynamic (MHD) description for a completely ionized hydrogen plasma, retaining the effects of the Hall current, electron pressure, and electron inertia. According to this description, each plasma species introduces a new spatial scale: the ion inertial length λ{sub i} and the electron inertial length λ{sub e}, which are not present in the traditional MHD description. In the present paper, we seek for possible changes in the energy power spectrum in fully developed turbulent regimes, using numerical simulations of the two-fluid equations in two-and-a-half dimensions. We have been able to reproduce different scaling laws in differentmore » spectral ranges, as it has been observed in the solar wind for the magnetic energy spectrum. At the smallest wavenumbers where plain MHD is valid, we obtain an inertial range following a Kolmogorov k{sup −5∕3} law. For intermediate wavenumbers such that λ{sub i}{sup −1}≪k≪λ{sub e}{sup −1}, the spectrum is modified to a k{sup −7∕3} power-law, as has also been obtained for Hall-MHD neglecting electron inertia terms. When electron inertia is retained, a new spectral region given by k>λ{sub e}{sup −1} arises. The power spectrum for magnetic energy in this region is given by a k{sup −11∕3} power law. Finally, when the terms of electron inertia are retained, we study the self-consistent electric field. Our results are discussed and compared with those obtained in the solar wind observations and previous simulations.« less

Fractional Quantization of the Hall Effect

DOE R&D Accomplishments Database

Laughlin, R. B.

1984-02-27

The Fractional Quantum Hall Effect is caused by the condensation of a two-dimensional electron gas in a strong magnetic field into a new type of macroscopic ground state, the elementary excitations of which are fermions of charge 1/m, where m is an odd integer. A mathematical description is presented.

Intranet and village community: optimization of public service based on electronic government at the local level

NASA Astrophysics Data System (ADS)

Pradana, G. W.; Fanida, E. H.; Niswah, F.

2018-01-01

The demand for good governance is directed towards the realization of efficiency, effectiveness, and clean government. The move is demonstrated through national and regional levels to develop and implement electronic government concepts. Through the development of electronic government is done structuring management systems and work processes in the government environment by optimizing the utilization of information technology. One of the real forms of electronic government (e-Gov) implementation at the local level is the Intranet Sub-District program in Sukodono Sub-District, Sidoarjo. Intranet Sub-District is an innovation whose purpose is to realize the availability of information on the utilization of management, distribution, and storage of official scripts, and also the optimal delivery of information and communication in the implementation of guidance and supervision of local administration. The type of this paper is descriptive with a qualitative approach and focus on the implementation of the Intranet District Program in Sukodono District, Sidoarjo. The findings of the study are the limited number of human resources who have mastered ICT, the uneven network, the adequacy of institutional needs and the existence of budget support from the authorized institution and the information system has not accommodated all the service needs.

Polymers for electronics and spintronics.

PubMed

Bujak, Piotr; Kulszewicz-Bajer, Irena; Zagorska, Malgorzata; Maurel, Vincent; Wielgus, Ireneusz; Pron, Adam

2013-12-07

This critical review is devoted to semiconducting and high spin polymers which are of great scientific interest in view of further development of the organic electronics and the emerging organic spintronic fields. Diversified synthetic strategies are discussed in detail leading to high molecular mass compounds showing appropriate redox (ionization potential (IP), electron affinity (EA)), electronic (charge carrier mobility, conductivity), optoelectronic (electroluminescence, photoconductivity) and magnetic (magnetization, ferromagnetic spin interactions) properties and used as active components of devices such as n- and p-channel field effect transistors, ambipolar light emitting transistors, light emitting diodes, photovoltaic cells, photodiodes, magnetic photoswitches, etc. Solution processing procedures developed with the goal of depositing highly ordered and oriented films of these polymers are also described. This is completed by the description of principal methods that are used for characterizing these macromolecular compounds both in solution and in the solid state. These involve various spectroscopic methods (UV-vis-NIR, UPS, pulse EPR), electrochemistry and spectroelectrochemistry, magnetic measurements (SQUID), and structural and morphological investigations (X-ray diffraction, STM, AFM). Finally, four classes of polymers are discussed in detail with special emphasis on the results obtained in the past three years: (i) high IP, (ii) high |EA|, (iii) low band gap and (iv) high spin ones.

Lagrangian fluid description with simple applications in compressible plasma and gas dynamics

NASA Astrophysics Data System (ADS)

Schamel, Hans

2004-03-01

The Lagrangian fluid description, in which the dynamics of fluids is formulated in terms of trajectories of fluid elements, not only presents an alternative to the more common Eulerian description but has its own merits and advantages. This aspect, which seems to be not fully explored yet, is getting increasing attention in fluid dynamics and related areas as Lagrangian codes and experimental techniques are developed utilizing the Lagrangian point of view with the ultimate goal of a deeper understanding of flow dynamics. In this tutorial review we report on recent progress made in the analysis of compressible, more or less perfect flows such as plasmas and dilute gases. The equations of motion are exploited to get further insight into the formation and evolution of coherent structures, which often exhibit a singular or collapse type behavior occurring in finite time. It is argued that this technique of solution has a broad applicability due to the simplicity and generality of equations used. The focus is on four different topics, the physics of which being governed by simple fluid equations subject to initial and/or boundary conditions. Whenever possible also experimental results are mentioned. In the expansion of a semi-infinite plasma into a vacuum the energetic ion peak propagating supersonically towards the vacuum-as seen in laboratory experiments-is interpreted by means of the Lagrangian fluid description as a relic of a wave breaking scenario of the corresponding inviscid ion dynamics. The inclusion of viscosity is shown numerically to stabilize the associated density collapse giving rise to a well defined fast ion peak reminiscent of adhesive matter. In purely convection driven flows the Lagrangian flow velocity is given by its initial value and hence the Lagrangian velocity gradient tensor can be evaluated accurately to find out the appearance of singularities in density and vorticity and the emergence of new structures such as wavelets in one-dimension (1D). In cosmology referring to the pancake model of Zel'dovich and the adhesion model of Gurbatov and Saichev, both assuming a clumping of matter at the intersection points of fluid particle trajectories (i.e. at the caustics), the foam-like large-scale structure of our Universe observed recently by Chandra X-ray observatory may be explained by the 3D convection of weakly interacting dark matter. Recent developments in plasma and nanotechnology-the miniaturization and fabrication of nanoelectronic devices being one example-have reinforced the interest in the quasi-ballistic electron transport in diodes and triodes, a field which turns out to be best treated by the Lagrangian fluid description. It is shown that the well-known space-charge-limited flow given by Child-Langmuir turns out to be incorrect in cases of finite electron injection velocities at the emitting electrode. In that case it is an intrinsic bifurcation scenario which is responsible for current limitation rather than electron reflection at the virtual cathode as intuitively assumed by Langmuir. The inclusion of a Drude friction term in the electron momentum equation can be handled solely by the Lagrangian fluid description. Exploiting the formula in case of field emission it is possible to bridge ballistic and drift-dominated transport. Furthermore, the transient processes in the electron transport triggered by the switching of the anode potential are shown to be perfectly accounted for by means of the Lagrangian fluid description. Finally, by use of the Lagrangian ion fluid equations in case of a two component, current driven plasma we derive a system of two coupled scalar wave equations which involve the specific volume of ions and electrons, respectively. It has a small amplitude strange soliton solution with unusual scaling properties. In case of charge neutrality the existence of two types of collapses are predicted, one being associated with a density excavation, the other one with a density clumping as in the laser induced ion expansion problem and in the cosmic sticking matter problem. However, only the latter will survive charge separation and hence be observable. In summary, the Lagrangian method of solving fluid equations turns out to be a powerful tool for compressible media in general. It offers new perspectives and addresses to a broad audience of physicists with interest in fields such as plasma and fluid dynamics, semiconductor- and astrophysics, to mention few of them.

Practical Model for First Hyperpolarizability Dispersion Accounting for Both Homogeneous and Inhomogeneous Broadening Effects.

PubMed

Campo, Jochen; Wenseleers, Wim; Hales, Joel M; Makarov, Nikolay S; Perry, Joseph W

2012-08-16

A practical yet accurate dispersion model for the molecular first hyperpolarizability β is presented, incorporating both homogeneous and inhomogeneous line broadening because these affect the β dispersion differently, even if they are indistinguishable in linear absorption. Consequently, combining the absorption spectrum with one free shape-determining parameter Ginhom, the inhomogeneous line width, turns out to be necessary and sufficient to obtain a reliable description of the β dispersion, requiring no information on the homogeneous (including vibronic) and inhomogeneous line broadening mechanisms involved, providing an ideal model for practical use in extrapolating experimental nonlinear optical (NLO) data. The model is applied to the efficient NLO chromophore picolinium quinodimethane, yielding an excellent fit of the two-photon resonant wavelength-dependent data and a dependable static value β0 = 316 × 10(-30) esu. Furthermore, we show that including a second electronic excited state in the model does yield an improved description of the NLO data at shorter wavelengths but has only limited influence on β0.

Above-threshold ionization in multicenter molecules: The role of the initial state

NASA Astrophysics Data System (ADS)

Suárez, Noslen; Chacón, Alexis; Pisanty, Emilio; Ortmann, Lisa; Landsman, Alexandra S.; Picón, Antonio; Biegert, Jens; Lewenstein, Maciej; Ciappina, Marcelo F.

2018-03-01

A possible route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal and nanometer spatial resolution is to employ recolliding electrons as "probes." The recollision process in molecules is, however, very challenging to treat using ab initio approaches. Even for the simplest diatomic systems, such as H2, today's computational capabilities are not enough to give a complete description of the electron and nuclear dynamics initiated by a strong laser field. As a consequence, approximate qualitative descriptions are called to play an important role. In this paper we extend the work presented in Suárez et al. [N. Suárez, A. Chacón, J. A. Pérez-Hernández, J. Biegert, M. Lewenstein, and M. F. Ciappina, High-order-harmonic generation in atomic and molecular systems, Phys. Rev. A 95, 033415 (2017), 10.1103/PhysRevA.95.033415] to three-center molecular targets. Additionally, we incorporate a more accurate description of the molecular ground state, employing information extracted from quantum chemistry software packages. This step forward allows us to include, in a detailed way, both the molecular symmetries and nodes present in the high-occupied molecular orbital. We are able, on the one hand, to keep our formulation as analytical as in the case of diatomics and, on the other hand, to still give a complete description of the underlying physics behind the above-threshold ionization process. The application of our approach to complex multicenter—with more than three centers—targets appears to be straightforward.

Electron localisation in static and time-dependent one-dimensional model systems

NASA Astrophysics Data System (ADS)

Durrant, T. R.; Hodgson, M. J. P.; Ramsden, J. D.; Godby, R. W.

2018-02-01

The most direct signature of electron localisation is the tendency of an electron in a many-body system to exclude other same-spin electrons from its vicinity. By applying this concept directly to the exact many-body wavefunction, we find that localisation can vary considerably between different ground-state systems, and can also be strongly disrupted, as a function of time, when a system is driven by an applied electric field. We use this measure to assess the well-known electron localisation function (ELF), both in its approximate single-particle form (often applied within density-functional theory) and its full many-particle form. The full ELF always gives an excellent description of localisation, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.

Electron spin polarization in realistic trajectories around the magnetic node of two counter-propagating, circularly polarized, ultra-intense lasers

NASA Astrophysics Data System (ADS)

Del Sorbo, D.; Seipt, D.; Thomas, A. G. R.; Ridgers, C. P.

2018-06-01

It has recently been suggested that two counter-propagating, circularly polarized, ultra-intense lasers can induce a strong electron spin polarization at the magnetic node of the electromagnetic field that they setup (Del Sorbo et al 2017 Phys. Rev. A 96 043407). We confirm these results by considering a more sophisticated description that integrates over realistic trajectories. The electron dynamics is weakly affected by the variation of power radiated due to the spin polarization. The degree of spin polarization differs by approximately 5% if considering electrons initially at rest or already in a circular orbit. The instability of trajectories at the magnetic node induces a spin precession associated with the electron migration that establishes an upper temporal limit to the polarization of the electron population of about one laser period.

Density-Functional Theory description of transport in the single-electron transistor

NASA Astrophysics Data System (ADS)

Zawadzki, Krissia; Oliveira, Luiz N.

The Kondo effect governs the low-temperature transport properties of the single electron transistor (SET), a quantum dot bridging two electron gases. In the weak coupling limit, for odd dot occupation, the gate-potential profile of the conductance approaches a step, known as the Kondo plateau. The plateau and other SET properties being well understood on the basis of the Anderson model, more realistic (i. e., DFT) descriptions of the device are now desired. This poses a challenge, since the SET is strongly correlated. DFT computations that reproduce the conductance plateau have been reported, e. g., by, which rely on the exact functional provided by the Bethe-Ansatz solution for the Anderson model. Here, sticking to DFT tradition, we employ a functional derived from a homogeneous system: the parametrization of the Lieb-Wu solution for the Hubbard model due to. Our computations reproduce the plateau and yield other results in accurate agreement with the exact diagonalization of the Anderson Hamiltonian. The prospects for extensions to realistic descriptions of two-dimensional nanostructured devices will be discussed. Luiz N. Oliveira thanks CNPq (312658/2013-3) and Krissia Zawadzki thanks CNPq (140703/2014-4) for financial support.

A Pearson Effective Potential for Monte Carlo Simulation of Quantum Confinement Effects in nMOSFETs

NASA Astrophysics Data System (ADS)

Jaud, Marie-Anne; Barraud, Sylvain; Saint-Martin, Jérôme; Bournel, Arnaud; Dollfus, Philippe; Jaouen, Hervé

2008-12-01

A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron wave packet, has been used in a Monte-Carlo simulator for bulk, single gate SOI and double-gate SOI devices. In the case of SOI capacitors, the electron density has been computed for a large range of effective field (between 0.1 MV/cm and 1 MV/cm) and for various silicon film thicknesses (between 5 nm and 20 nm). A good agreement with the Schroedinger-Poisson results is obtained both on the total inversion charge and on the electron density profiles. The ability of an Effective Potential approach to accurately reproduce electrostatic quantum confinement effects is clearly demonstrated.

First principles studies of electron tunneling in proteins

PubMed Central

Hayashi, Tomoyuki; Stuchebrukhov, Alexei A.

2014-01-01

A first principles study of electronic tunneling along the chain of seven Fe/S clusters in respiratory complex I, a key enzyme in the respiratory electron transport chain, is described. The broken-symmetry states of the Fe/S metal clusters calculated at both DFT and semi-empirical ZINDO levels were utilized to examine both the extremely weak electronic couplings between Fe/S clusters and the tunneling pathways, which provide a detailed atomistic-level description of the charge transfer process in the protein. One-electron tunneling approximation was found to hold within a reasonable accuracy, with only a moderate induced polarization of the core electrons. The method is demonstrated to be able to calculate accurately the coupling matrix elements as small as 10−4 cm−1. A distinct signature of the wave properties of electrons is observed as quantum interferences of multiple tunneling pathways. PMID:25383312

Electron kinetic effects in atmosphere breakdown by an intense electromagnetic pulse.

PubMed

Solovyev, A A; Terekhin, V A; Tikhonchuk, V T; Altgilbers, L L

1999-12-01

A physical model is proposed for description of electron kinetics driven by a powerful electromagnetic pulse in the Earth's atmosphere. The model is based on a numerical solution to the Boltzmann kinetic equation for two groups of electrons. Slow electrons (with energies below a few keV) are described in a two-term approximation assuming a weak anisotropy of the electron distribution function. Fast electrons (with energies above a few keV) are described by a modified macroparticle method, taking into account the electron acceleration in the electric field, energy losses in the continuous deceleration approximation, and the multiple pitch angle scattering. The model is applied to a problem of the electric discharge in a nitrogen, which is preionized by an external gamma-ray source. It is shown that the runaway electrons have an important effect on the energy distribution of free electrons, and on the avalanche ionization rate. This mechanism might explain the observation of multiple lightning discharges observed in the Ivy-Mike thermonuclear test in the early 1950's.

Kinetic theory molecular dynamics and hot dense matter: theoretical foundations.

PubMed

Graziani, F R; Bauer, J D; Murillo, M S

2014-09-01

Electrons are weakly coupled in hot, dense matter that is created in high-energy-density experiments. They are also mildly quantum mechanical and the ions associated with them are classical and may be strongly coupled. In addition, the dynamical evolution of plasmas under these hot, dense matter conditions involve a variety of transport and energy exchange processes. Quantum kinetic theory is an ideal tool for treating the electrons but it is not adequate for treating the ions. Molecular dynamics is perfectly suited to describe the classical, strongly coupled ions but not the electrons. We develop a method that combines a Wigner kinetic treatment of the electrons with classical molecular dynamics for the ions. We refer to this hybrid method as "kinetic theory molecular dynamics," or KTMD. The purpose of this paper is to derive KTMD from first principles and place it on a firm theoretical foundation. The framework that KTMD provides for simulating plasmas in the hot, dense regime is particularly useful since current computational methods are generally limited by their inability to treat the dynamical quantum evolution of the electronic component. Using the N-body von Neumann equation for the electron-proton plasma, three variations of KTMD are obtained. Each variant is determined by the physical state of the plasma (e.g., collisional versus collisionless). The first variant of KTMD yields a closed set of equations consisting of a mean-field quantum kinetic equation for the electron one-particle distribution function coupled to a classical Liouville equation for the protons. The latter equation includes both proton-proton Coulombic interactions and an effective electron-proton interaction that involves the convolution of the electron density with the electron-proton Coulomb potential. The mean-field approach is then extended to incorporate equilibrium electron-proton correlations through the Singwi-Tosi-Land-Sjolander (STLS) ansatz. This is the second variant of KTMD. The STLS contribution produces an effective electron-proton interaction that involves the electron-proton structure factor, thereby extending the usual mean-field theory to correlated but near equilibrium systems. Finally, a third variant of KTMD is derived. It includes dynamical electrons and their correlations coupled to a MD description for the ions. A set of coupled equations for the one-particle electron Wigner function and the electron-electron and electron-proton correlation functions are coupled to a classical Liouville equation for the protons. This latter variation has both time and momentum dependent correlations.

An attempt to apply the inelastic thermal spike model to surface modifications of CaF2 induced by highly charged ions: comparison to swift heavy ions effects and extension to some others material.

PubMed

Dufour, C; Khomrenkov, V; Wang, Y Y; Wang, Z G; Aumayr, F; Toulemonde, M

2017-03-08

Surface damage appears on materials irradiated by highly charged ions (HCI). Since a direct link has been found between surface damage created by HCI with the one created by swift heavy ions (SHI), the inelastic thermal spike model (i-TS model) developed to explain track creation resulting from the electron excitation induced by SHI can also be applied to describe the response of materials under HCI which transfers its potential energy to electrons of the target. An experimental description of the appearance of the hillock-like nanoscale protrusions induced by SHI at the surface of CaF 2 is presented in comparison with track formation in bulk which shows that the only parameter on which we can be confident is the electronic energy loss threshold. Track size and electronic energy loss threshold resulting from SHI irradiation of CaF 2 is described by the i-TS model in a 2D geometry. Based on this description the i-TS model is extended to three dimensions to describe the potential threshold of appearance of protrusions by HCI in CaF 2 and to other crystalline materials (LiF, crystalline SiO 2 , mica, LiNbO 3 , SrTiO 3 , ZnO, TiO 2 , HOPG). The strength of the electron-phonon coupling and the depth in which the potential energy is deposited near the surface combined with the energy necessary to melt the material defines the classification of the material sensitivity. As done for SHI, the band gap of the material may play an important role in the determination of the depth in which the potential energy is deposited. Moreover larger is the initial potential energy and larger is the depth in which it is deposited.

DFT-based Modeling of Field-Dependent Control and Response of Nanomagnetic Molecules

NASA Astrophysics Data System (ADS)

Pederson, Mark

2012-02-01

Regardless of whether one is interested in characterizing, utilizing or controlling molecular-scale systems [1], one requisite to their understanding, design, and improvement is the ability to realistically model their response to electromagnetic fields. Since such responses are often collective their description requires an understanding of the interplay between bonding, spin, spin-orbit, vibrations, and electromagnetic fields. Inclusion of spin and magnetism influences the behaviors significantly. I provide an overview of a density-functional-based method (NRLMOL) for determining resonant tunneling of magnetization and Berry's phase oscillations in molecular magnets (primarily Mn12-Acetate and derivatives) [2] and spin-electric effects in frustrated spin systems [Na12Cu3(AsW9O33)2.3H20] [3]. The complexities related to spin- and magnetically dependent transport are compared to those of a nonmagnetic case [4]. Direct comparisons to experiments will be made. Challenges and recent progress associated with incorporating these effects into a realistic description of the frequency and amplitude dependent field driven response of many-electron/spin nanosystems will be discussed.[4pt] [1] MRP and SN Khanna, PRB 60 9566 (1999).[0pt] [2] AV Postnikov, J. Kortus & MRP, PSSB 243 2533 (2006).[0pt] [3] MF Islam, JF Nossa, CM Canali, & MRP, PRB 82 15546 (2010).[0pt] [4] N.A. Zimbovskaya, MRP, AS Blum, BR Ratna and R. Allen, JCP 130 094702 (2009).

Effects of yoga exercises for headaches: a systematic review of randomized controlled trials

PubMed Central

Kim, Sang-Dol

2015-01-01

[Purpose] To assess the evidence for the effectiveness of yoga exercises in the management of headaches. [Subjects and Methods] A search was conducted of six electronic databases to identify randomized controlled trials (RCTs) reporting the effects of yogic intervention on headaches published in any language before January 2015. Quality assessment was conducted using the Cochrane risk of bias tool. [Results] One potential trial was identified and included in this review. The quality critical appraisal indicated a moderate risk of bias. The available data could only be included as a narrative description. Headache intensity and frequency, anxiety and depression scores, and symptomatic medication use were significantly lower in the yoga group compared to the control group. [Conclusion] There is evidence from one RCT that yoga exercises may be beneficial for headaches. However, the findings should be interpreted with caution due to the small number of RCTs. Therefore, further rigorous methodological and high quality RCTs are required to investigate the hypothesis that yoga exercises alleviate headaches, and to confirm and further comprehend the effects of standardized yoga programs on headaches. PMID:26311986

Thermal evolution of old white dwarfs

NASA Astrophysics Data System (ADS)

Kozhberov, Andrew

2017-11-01

This work is devoted to a description of thermodynamic properties of Coulomb crystals which are expected to form in white dwarf interiors. Effects of magnetic field, isotopic impurities, polarization of the electron background and crystal lattice type on the thermal evolution of white dwarfs are discussed. It is shown that the electron polarization could play a noticeable role in the cooling process. While other parameters in concern do not make a significant impact.

Quasiparticle semiconductor band structures including spin-orbit interactions.

PubMed

Malone, Brad D; Cohen, Marvin L

2013-03-13

We present first-principles calculations of the quasiparticle band structure of the group IV materials Si and Ge and the group III-V compound semiconductors AlP, AlAs, AlSb, InP, InAs, InSb, GaP, GaAs and GaSb. Calculations are performed using the plane wave pseudopotential method and the 'one-shot' GW method, i.e. G(0)W(0). Quasiparticle band structures, augmented with the effects of spin-orbit, are obtained via a Wannier interpolation of the obtained quasiparticle energies and calculated spin-orbit matrix. Our calculations explicitly treat the shallow semicore states of In and Ga, which are known to be important in the description of the electronic properties, as valence states in the quasiparticle calculation. Our calculated quasiparticle energies, combining both the ab initio evaluation of the electron self-energy and the vector part of the pseudopotential representing the spin-orbit effects, are in generally very good agreement with experimental values. These calculations illustrate the predictive power of the methodology as applied to group IV and III-V semiconductors.

Advanced testing of the DEPFET minimatrix particle detector

NASA Astrophysics Data System (ADS)

Andricek, L.; Kodyš, P.; Koffmane, C.; Ninkovic, J.; Oswald, C.; Richter, R.; Ritter, A.; Rummel, S.; Scheirich, J.; Wassatsch, A.

2012-01-01

The DEPFET (DEPleted Field Effect Transistor) is an active pixel particle detector with a MOSFET (Metal-Oxide-Semiconductor Field-Effect Transistor) integrated in each pixel, providing first amplification stage of readout electronics. Excellent signal over noise performance is gained this way. The DEPFET sensor will be used as a vertex detector in the Belle II experiment at SuperKEKB, electron-positron collider in Japan. The vertex detector will be composed of two layers of pixel detectors (DEPFET) and four layers of strip detectors. The DEPFET sensor requires switching and current readout circuits for its operation. These circuits have been designed as ASICs (Application Specific Integrated Circuits) in several different versions, but they provide insufficient flexibility for precise detector testing. Therefore, a test system with a flexible control cycle range and minimal noise has been designed for testing and characterizing of small detector prototypes (Minimatrices). Sensors with different design layouts and thicknesses are produced in order to evaluate and select the one with the best performance for the Belle II application. Description of the test system as well as measurement results are presented.

Manipulating ion-atom collisions with coherent electromagnetic radiation.

PubMed

Kirchner, Tom

2002-08-26

Laser-assisted ion-atom collisions are considered in terms of a nonperturbative quantum mechanical description of the electronic motion. It is shown for the system He(2+) - H at 2 keV/amu that the collision dynamics depend strongly on the initial phase of the laser field and the applied wavelength. Whereas electronic transitions are caused by the concurrent action of the field and the projectile ion at relatively low frequencies, they can be separated into modified collisional capture and field ionization events in the region above the one-photon ionization threshold.

Macroscopic Lagrangian description of warm plasmas. II Nonlinear wave interactions

NASA Technical Reports Server (NTRS)

Kim, H.; Crawford, F. W.

1983-01-01

A macroscopic Lagrangian is simplified to the adiabatic limit and expanded about equilibrium, to third order in perturbation, for three illustrative cases: one-dimensional compression parallel to the static magnetic field, two-dimensional compression perpendicular to the static magnetic field, and three-dimensional compression. As examples of the averaged-Lagrangian method applied to nonlinear wave interactions, coupling coefficients are derived for interactions between two electron plasma waves and an ion acoustic wave, and between an ordinary wave, an electron plasma wave, and an ion acoustic wave.

Effect of initial phase on error in electron energy obtained using paraxial approximation for a focused laser pulse in vacuum

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

Singh, Kunwar Pal, E-mail: k-psingh@yahoo.com; Department of Physics, Shri Venkateshwara University, Gajraula, Amroha, Uttar Pradesh 244236; Arya, Rashmi

2015-09-14

We have investigated the effect of initial phase on error in electron energy obtained using paraxial approximation to study electron acceleration by a focused laser pulse in vacuum using a three dimensional test-particle simulation code. The error is obtained by comparing the energy of the electron for paraxial approximation and seventh-order correction description of the fields of Gaussian laser. The paraxial approximation predicts wrong laser divergence and wrong electron escape time from the pulse which leads to prediction of higher energy. The error shows strong phase dependence for the electrons lying along the axis of the laser for linearly polarizedmore » laser pulse. The relative error may be significant for some specific values of initial phase even at moderate values of laser spot sizes. The error does not show initial phase dependence for a circularly laser pulse.« less

Intrinsic two-dimensional states on the pristine surface of tellurium

NASA Astrophysics Data System (ADS)

Li, Pengke; Appelbaum, Ian

2018-05-01

Atomic chains configured in a helical geometry have fascinating properties, including phases hosting localized bound states in their electronic structure. We show how the zero-dimensional state—bound to the edge of a single one-dimensional helical chain of tellurium atoms—evolves into two-dimensional bands on the c -axis surface of the three-dimensional trigonal bulk. We give an effective Hamiltonian description of its dispersion in k space by exploiting confinement to a virtual bilayer, and elaborate on the diminished role of spin-orbit coupling. These intrinsic gap-penetrating surface bands were neglected in the interpretation of seminal experiments, where two-dimensional transport was otherwise attributed to extrinsic accumulation layers.

Developing a Web-Based Mechanism for Assessing Teacher Science Content Knowledge

NASA Astrophysics Data System (ADS)

Byers, Al; Koba, Susan; Sherman, Greg; Scheppke, Joan; Bolus, Roger

2011-04-01

The National Science Teachers Association (NSTA) recently launched a comprehensive electronic professional development (e-PD) online portal, the NSTA Learning Center. This support site for educators currently includes over 6,000 e-PD resources and opportunities available on-demand, as well as various tools designed to help educators maximize the effectiveness of using NSTA resources. One tool, the PD Indexer, helps teachers identify their own areas of content strengths and weaknesses by selecting content-specific assessments. Individual NSTA resources are recommended based on assessment outcomes. This paper presents a detailed description of the procedures employed by NSTA to develop valid and reliable PD Indexer content-specific multiple-choice assessment items.

Management Information System for Vocational Education. MISVE Technical Description. Research and Development Series No. 127E.

ERIC Educational Resources Information Center

Hulse, Ira; And Others

One of six documents describing the Management Information System for Vocational Education (MISVE), this document is intended for MISVE managers and electronic data processing (EDP) operations staff who would be responsible for the implementation and maintenance of the MISVE on the computer. (MISVE was designed to provide users with an advanced…

Kinetic and spectral descriptions of autoionization phenomena associated with atomic processes in plasmas

NASA Astrophysics Data System (ADS)

Jacobs, Verne L.

2017-06-01

This investigation has been devoted to the theoretical description and computer modeling of atomic processes giving rise to radiative emission in energetic electron and ion beam interactions and in laboratory plasmas. We are also interested in the effects of directed electron and ion collisions and of anisotropic electric and magnetic fields. In the kinetic-theory description, we treat excitation, de-excitation, ionization, and recombination in electron and ion encounters with partially ionized atomic systems, including the indirect contributions from processes involving autoionizing resonances. These fundamental collisional and electromagnetic interactions also provide particle and photon transport mechanisms. From the spectral perspective, the analysis of atomic radiative emission can reveal detailed information on the physical properties in the plasma environment, such as non-equilibrium electron and charge-state distributions as well as electric and magnetic field distributions. In this investigation, a reduced-density-matrix formulation is developed for the microscopic description of atomic electromagnetic interactions in the presence of environmental (collisional and radiative) relaxation and decoherence processes. Our central objective is a fundamental microscopic description of atomic electromagnetic processes, in which both bound-state and autoionization-resonance phenomena can be treated in a unified and self-consistent manner. The time-domain (equation-of-motion) and frequency-domain (resolvent-operator) formulations of the reduced-density-matrix approach are developed in a unified and self-consistent manner. This is necessary for our ultimate goal of a systematic and self-consistent treatment of non-equilibrium (possibly coherent) atomic-state kinetics and high-resolution (possibly overlapping) spectral-line shapes. We thereby propose the introduction of a generalized collisional-radiative atomic-state kinetics model based on a reduced-density-matrix formulation. It will become apparent that the full atomic data needs for the precise modeling of extreme non-equilibrium plasma environments extend beyond the conventional radiative-transition-probability and collisional-cross-section data sets.

Electronic structure and spectra of the RbHe van der Waals system including spin orbit interaction

NASA Astrophysics Data System (ADS)

Dhiflaoui, Jamila; Bejaoui, Mohamed; Berriche, Hamid

2017-12-01

The potential energy interaction, the spectroscopic properties and dipole functions of the RbHe van der Waals dimer have been investigated. We used a one-electron pseudopotential approach and large Gaussian basis sets to represent the two atoms Rb and He. The Rb+ core and the electron-He interactions were replaced by semi-local pseudopotentials and a core-core interaction is included. Therefore, the number of active electrons of RbHe is reduced to only one electron. Consequently, the potential energy curves and dipole moments for many electronic states dissociating into Rb(5s,5p,4d,6s,6p,5d,7s)+He are performed at the SCF level. In addition, the spin-orbit coupling is included in the calculation. The Rb+He interaction, in its ground state, is taken from accurate CCSD (T) calculations and fitted to an analytical expression for a better description of the potential in all internuclear ranges. The spectroscopic properties of the RbHe electronic states are extracted. The comparison of these constants has shown a very good agreement for the ground state as well as for the lower excited states when compared with existing theoretical and experimental studies.

Four-electron model for singlet and triplet excitation energy transfers with inclusion of coherence memory, inelastic tunneling and nuclear quantum effects

NASA Astrophysics Data System (ADS)

Suzuki, Yosuke; Ebina, Kuniyoshi; Tanaka, Shigenori

2016-08-01

A computational scheme to describe the coherent dynamics of excitation energy transfer (EET) in molecular systems is proposed on the basis of generalized master equations with memory kernels. This formalism takes into account those physical effects in electron-bath coupling system such as the spin symmetry of excitons, the inelastic electron tunneling and the quantum features of nuclear motions, thus providing a theoretical framework to perform an ab initio description of EET through molecular simulations for evaluating the spectral density and the temporal correlation function of electronic coupling. Some test calculations have then been carried out to investigate the dependence of exciton population dynamics on coherence memory, inelastic tunneling correlation time, magnitude of electronic coupling, quantum correction to temporal correlation function, reorganization energy and energy gap.

Weakly-Correlated Nature of Ferromagnetism in Nonsymmorphic CrO2 Revealed by Bulk-Sensitive Soft-X-Ray ARPES

NASA Astrophysics Data System (ADS)

Bisti, F.; Rogalev, V. A.; Karolak, M.; Paul, S.; Gupta, A.; Schmitt, T.; Güntherodt, G.; Eyert, V.; Sangiovanni, G.; Profeta, G.; Strocov, V. N.

2017-10-01

Chromium dioxide CrO2 belongs to a class of materials called ferromagnetic half-metals, whose peculiar aspect is that they act as a metal in one spin orientation and as a semiconductor or insulator in the opposite one. Despite numerous experimental and theoretical studies motivated by technologically important applications of this material in spintronics, its fundamental properties such as momentum-resolved electron dispersions and the Fermi surface have so far remained experimentally inaccessible because of metastability of its surface, which instantly reduces to amorphous Cr2O3 . In this work, we demonstrate that direct access to the native electronic structure of CrO2 can be achieved with soft-x-ray angle-resolved photoemission spectroscopy whose large probing depth penetrates through the Cr2O3 layer. For the first time, the electronic dispersions and Fermi surface of CrO2 are measured, which are fundamental prerequisites to solve the long debate on the nature of electronic correlations in this material. Since density functional theory augmented by a relatively weak local Coulomb repulsion gives an exhaustive description of our spectroscopic data, we rule out strong-coupling theories of CrO2 . Crucial for the correct interpretation of our experimental data in terms of the valence-band dispersions is the understanding of a nontrivial spectral response of CrO2 caused by interference effects in the photoemission process originating from the nonsymmorphic space group of the rutile crystal structure of CrO2 .

Markovian and non-Markovian light-emission channels in strained quantum wires.

PubMed

Lopez-Richard, V; González, J C; Matinaga, F M; Trallero-Giner, C; Ribeiro, E; Sousa Dias, M Rebello; Villegas-Lelovsky, L; Marques, G E

2009-09-01

We have achieved conditions to obtain optical memory effects in semiconductor nanostructures. The system is based on strained InP quantum wires where the tuning of the heavy-light valence band splitting has allowed the existence of two independent optical channels with correlated and uncorrelated excitation and light-emission processes. The presence of an optical channel that preserves the excitation memory is unambiguously corroborated by photoluminescence measurements of free-standing quantum wires under different configurations of the incoming and outgoing light polarizations in various samples. High-resolution transmission electron microscopy and electron diffraction indicate the presence of strain effects in the optical response. By using this effect and under certain growth conditions, we have shown that the optical recombination is mediated by relaxation processes with different natures: one a Markov and another with a non-Markovian signature. Resonance intersubband light-heavy hole transitions assisted by optical phonons provide the desired mechanism for the correlated non-Markovian carrier relaxation process. A multiband calculation for strained InP quantum wires was developed to account for the description of the character of the valence band states and gives quantitative support for light hole-heavy hole transitions assisted by optical phonons.

Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La1-xCaxMnO3 (x =0,1/4,1)

NASA Astrophysics Data System (ADS)

Korotana, R.; Mallia, G.; Gercsi, Z.; Liborio, L.; Harrison, N. M.

2014-05-01

Hybrid-exchange density functional theory calculations are carried out to determine the effects of A-site doping on the electronic and magnetic properties of the manganite series La1-xCaxMnO3. This study focuses on the ground state of an ordered Ca occupancy in a periodic structure. It is shown that the hybrid-exchange functional, Becke three-parameter Lee-Yang-Parr (B3LYP), provides an accurate and consistent description of the electronic structure for LaMnO3, CaMnO3, and La0.75Ca0.25MnO3. We have quantified the relevant structural, magnetic, and electronic energy contributions to the stability of the doped compound. An insight into the exchange coupling mechanism for the low hole density region of the phase diagram, where a polaron (anti-Jahn-Teller) forms, is also provided. This study completes a microscopic description of the lightly doped insulator with an antiferromagnetic-to-ferromagnetic and metal-to-insulator transition.

Time-Domain Ab Initio Analysis of Excitation Dynamics in a Quantum Dot/Polymer Hybrid: Atomistic Description Rationalizes Experiment.

PubMed

Long, Run; Prezhdo, Oleg V

2015-07-08

Hybrid organic/inorganic polymer/quantum dot (QD) solar cells are an attractive alternative to the traditional cells. The original, simple models postulate that one-dimensional polymers have continuous energy levels, while zero-dimensional QDs exhibit atom-like electronic structure. A realistic, atomistic viewpoint provides an alternative description. Electronic states in polymers are molecule-like: finite in size and discrete in energy. QDs are composed of many atoms and have high, bulk-like densities of states. We employ ab initio time-domain simulation to model the experimentally observed ultrafast photoinduced dynamics in a QD/polymer hybrid and show that an atomistic description is essential for understanding the time-resolved experimental data. Both electron and hole transfers across the interface exhibit subpicosecond time scales. The interfacial processes are fast due to strong electronic donor-acceptor, as evidenced by the densities of the photoexcited states which are delocalized between the donor and the acceptor. The nonadiabatic charge-phonon coupling is also strong, especially in the polymer, resulting in rapid energy losses. The electron transfer from the polymer is notably faster than the hole transfer from the QD, due to a significantly higher density of acceptor states. The stronger molecule-like electronic and charge-phonon coupling in the polymer rationalizes why the electron-hole recombination inside the polymer is several orders of magnitude faster than in the QD. As a result, experiments exhibit multiple transfer times for the long-lived hole inside the QD, ranging from subpicoseconds to nanoseconds. In contrast, transfer of the short-lived electron inside the polymer does not occur beyond the first picosecond. The energy lost by the hole on its transit into the polymer is accommodated by polymer's high-frequency vibrations. The energy lost by the electron injected into the QD is accommodated primarily by much lower-frequency collective and QD modes. The electron dynamics is exponential, whereas evolution of the injected hole through the low density manifold of states of the polymer is highly nonexponential. The time scale of the electron-hole recombination at the interface is intermediate between those in pristine polymer and QD and is closer to that in the polymer. The detailed atomistic insights into the photoinduced charge and energy dynamics at the polymer/QD interface provide valuable guidelines for optimization of solar light harvesting and photovoltaic efficiency in modern nanoscale materials.

Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

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

Bertolus, Marjorie; Krack, Matthias; Freyss, Michel

Multiscale approaches are developed to build more physically based kinetic and mechanical mesoscale models to enhance the predictive capability of fuel performance codes and increase the efficiency of the development of the safer and more innovative nuclear materials needed in the future. Atomic scale methods, and in particular electronic structure and empirical potential methods, form the basis of this multiscale approach. It is therefore essential to know the accuracy of the results computed at this scale if we want to feed them into higher scale models. We focus here on the assessment of the description of interatomic interactions in uraniummore » dioxide using on the one hand electronic structure methods, in particular in the density functional theory (DFT) framework and on the other hand empirical potential methods. These two types of methods are complementary, the former enabling to get results from a minimal amount of input data and further insight into the electronic and magnetic properties, while the latter are irreplaceable for studies where a large number of atoms needs to be considered. We consider basic properties as well as specific ones, which are important for the description of nuclear fuel under irradiation. These are especially energies, which are the main data passed to higher scale models. We limit ourselves to uranium dioxide.« less

[Rochus, patron saint of physicians and hospitals--a teledermatologic quiz].

PubMed

Aberer, Werner

2006-07-01

The painting "St. Rochus with an angel" by Quinten Massys in the Alte Pinakothek in Munich was utilized for a teledermatological quiz. First, only a detail of the plague bubo on the thigh was sent electronically to all physicians in our department. The answers were correct descriptions, but the interpretations quite heterogeneous. In a second set, the full painting together with the hint- Pinakothek - was given. Now the number of descriptively correct diagnoses was high; one resident knew the name of the featured individual and his diagnosis. This example demonstrates one problem with teledermatology - when viewing a clinical picture, relevant additional information is frequently essential in order to make a correct diagnosis. In addition, this presentation of saint physicians and hospitals, the holy Rochus, better known to those who are under his protection.

Theoretical Modeling of Electromagnetic Field from Electron Bunches in Periodic Wire Medium

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

Chuchurka, S.; Benediktovitch, A.; Galyamin, S. N.

The interaction of relativistic electrons with periodic conducting structures results in radiation via a number of mechanisms. In case of crystals one obtains parametric X-ray radiation, its frequency is determined by the distance between crystallographic planes and the direction of electron beam. If instead of a crystal one considers a periodic structure of metallic wires with the spacing of the order of mm, it is plausible to expect the emission of radiation of a similar nature (“diffraction response”) at THz frequencies. Additionally, a “long-wave” radiation will occur in this case with wavelengths much larger then structure periods. In this contribution,more » we present different theoretical approaches for describing the electromagnetic radiation field from prolonged electron bunch propagated in the lattice of metallic wires. The validity of these analytical descriptions is checked by numerical simulations. We discuss the possible applications of aforementioned structure as sources of coherent THz radiation.« less

Hydrodynamic description of transport in strongly correlated electron systems.

PubMed

Andreev, A V; Kivelson, Steven A; Spivak, B

2011-06-24

We develop a hydrodynamic description of the resistivity and magnetoresistance of an electron liquid in a smooth disorder potential. This approach is valid when the electron-electron scattering length is sufficiently short. In a broad range of temperatures, the dissipation is dominated by heat fluxes in the electron fluid, and the resistivity is inversely proportional to the thermal conductivity, κ. This is in striking contrast to the Stokes flow, in which the resistance is independent of κ and proportional to the fluid viscosity. We also identify a new hydrodynamic mechanism of spin magnetoresistance.

Knowledge translation studies in paediatric emergency medicine: A systematic review of the literature.

PubMed

Wilson, Catherine L; Johnson, David; Oakley, Ed

2016-02-01

Systematic review of knowledge translation studies focused on paediatric emergency care to describe and assess the interventions used in emergency department settings. Electronic databases were searched for knowledge translation studies conducted in the emergency department that included the care of children. Two researchers independently reviewed the studies. From 1305 publications identified, 15 studies of varied design were included. Four were cluster-controlled trials, two patient-level randomised controlled trials, two interrupted time series, one descriptive study and six before and after intervention studies. Knowledge translation interventions were predominantly aimed at the treating clinician, with some targeting the organisation. Studies assessed effectiveness of interventions over 6-12 months in before and after studies, and 3-28 months in cluster or patient level controlled trials. Changes in clinical practice were variable, with studies on single disease and single treatments in a single site showing greater improvement. Evidence for effective methods to translate knowledge into practice in paediatric emergency medicine is fairly limited. More optimal study designs with more explicit descriptions of interventions are needed to facilitate other groups to effectively apply these procedures in their own setting. © 2016 The Authors Journal of Paediatrics and Child Health © 2016 Paediatrics and Child Health Division (Royal Australasian College of Physicians).

Electronic collaboration: Some effects of telecommunication media and machine intelligence on team performance

NASA Technical Reports Server (NTRS)

Wellens, A. Rodney

1991-01-01

Both NASA and DoD have had a long standing interest in teamwork, distributed decision making, and automation. While research on these topics has been pursued independently, it is becoming increasingly clear that the integration of social, cognitive, and human factors engineering principles will be necessary to meet the challenges of highly sophisticated scientific and military programs of the future. Images of human/intelligent-machine electronic collaboration were drawn from NASA and Air Force reports as well as from other sources. Here, areas of common concern are highlighted. A description of the author's research program testing a 'psychological distancing' model of electronic media effects and human/expert system collaboration is given.

CINAHL: an exploratory analysis of the current status of nursing theory construction as reflected by the electronic domain.

PubMed

Riddlesperger, K L; Beard, M; Flowers, D L; Hisley, S M; Pfeifer, K A; Stiller, J J

1996-09-01

Since the 1980s the electronic domain has become the primary method for academic and professional communication of research and information. Papers relating to theory construction in nursing are a frequently occurring phenomenon within the electronic domain. Theory construction provides the underpinning for the advancement of professional nursing, facilitating the conceptualization of nursing actions leading to theory-based practice and research. The purpose of this study was to address the research question, 'What are the similarities and differences among theory construction papers that are accessible electronically in nursing literature today?' The Cumulative Index to Nursing and Allied Health Literature (CINAHL) was accessed to obtain a listing of papers from which an overall description of the type of theory construction papers being published in the nursing literature today could be determined. A literature search was conducted using the description 'theory construction'. Papers were limited to publication years from 1990 onwards. A total of 125 papers were obtained and read by one of the six authors. Using grounded theory, categories emerged by identification of similarities and differences among the papers. The findings are discussed here along with suggestions for further study. A second purpose of this paper was to present both traditional and non-traditional methods of tapping into the electronic domain when searching for assistance with theory construction.

Observation of Antiprotons

DOE R&D Accomplishments Database

Chamberlain, Owen; Segre, Emilio; Wiegand, Clyde; Ypsilantis, Thomas

1955-10-19

One of the striking features of Dirac's theory of the electron was the appearance of solutions to his equations which required the existence of an antiparticle, later identified as the positron. The extension of the Dirac theory to the proton requires the existence of an antiproton, a particle which bears to the proton the same relationship as the positron to the electron. However, until experimental proof of the existence of the antiproton was obtained, it might be questioned whether a proton is a Dirac particle in the same sense as is the electron. For instance, the anomalous magnetic moment of the proton indicates that the simple Dirac equation does not give a complete description of the proton.

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

PubMed

Kurashige, Yuki; Saitow, Masaaki; Chalupský, Jakub; Yanai, Takeshi

2014-06-28

The O-O (oxygen-oxygen) bond formation is widely recognized as a key step of the catalytic reaction of dioxygen evolution from water. Recently, the water oxidation catalyzed by potassium ferrate (K2FeO4) was investigated on the basis of experimental kinetic isotope effect analysis assisted by density functional calculations, revealing the intramolecular oxo-coupling mechanism within a di-iron(vi) intermediate, or diferrate [Sarma et al., J. Am. Chem. Soc., 2012, 134, 15371]. Here, we report a detailed examination of this diferrate-mediated O-O bond formation using scalable multireference electronic structure theory. High-dimensional correlated many-electron wave functions beyond the one-electron picture were computed using the ab initio density matrix renormalization group (DMRG) method along the O-O bond formation pathway. The necessity of using large active space arises from the description of complex electronic interactions and varying redox states both associated with two-center antiferromagnetic multivalent iron-oxo coupling. Dynamic correlation effects on top of the active space DMRG wave functions were additively accounted for by complete active space second-order perturbation (CASPT2) and multireference configuration interaction (MRCI) based methods, which were recently introduced by our group. These multireference methods were capable of handling the double shell effects in the extended active space treatment. The calculations with an active space of 36 electrons in 32 orbitals, which is far over conventional limitation, provide a quantitatively reliable prediction of potential energy profiles and confirmed the viability of the direct oxo coupling. The bonding nature of Fe-O and dual bonding character of O-O are discussed using natural orbitals.

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Microscopic Approach

NASA Technical Reports Server (NTRS)

Li, Jianzhong; Ning, C. Z.; Biegel, Bryan A. (Technical Monitor)

2001-01-01

Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field.

Designing electronic module based on learning content development system in fostering students’ multi representation skills

NASA Astrophysics Data System (ADS)

Resita, I.; Ertikanto, C.

2018-05-01

This study aims to develop electronic module design based on Learning Content Development System (LCDS) to foster students’ multi representation skills in physics subject material. This study uses research and development method to the product design. This study involves 90 students and 6 physics teachers who were randomly chosen from 3 different Senior High Schools in Lampung Province. The data were collected by using questionnaires and analyzed by using quantitative descriptive method. Based on the data, 95% of the students only use one form of representation in solving physics problems. Representation which is tend to be used by students is symbolic representation. Students are considered to understand the concept of physics if they are able to change from one form to the other forms of representation. Product design of LCDS-based electronic module presents text, image, symbolic, video, and animation representation.

Electronic wave function and binding effects in M-shell ionization of gold by protons

NASA Astrophysics Data System (ADS)

Pajek, M.; Banaś, D.; Jabłoński, Ł.; Mukoyama, T.

2018-02-01

The measured M-X-ray production cross sections for protons, which are used in the particle induced X-ray emission (PIXE) technique, are systematically underestimated for low impact energies by the ECPSSR and ECUSAR theories. These theories, which are based on the plane wave Born approximation (PWBA) and use the screened hydrogenic wave functions, include corrections for the projectile Coulomb deflection and electron relativistic and binding effects. In the present paper, in order to interpret the observed disagreement at low impact energies, the systematic calculations of the M-shell ionization cross sections for gold were performed using the semiclassical (SCA) and the binary encounter (BEA) approximations in order to identify a role of the electronic wave function and electron binding effects. In these calculations the different wave functions, from nonrelativistic hydrogenic to selfconsistent Dirac-Hartree-Fock, were considered and the binding effect was treated within extreme separated- (SA) and united-atoms (UA) limits. The results are discussed in details and the observed discrepancies are attributed to inadequate description of the electron binding effect at the lowest impact energies for which the molecular approach is required.

Magnetic-field-induced effects in the electronic structure of itinerant d- and f-metal systems

NASA Astrophysics Data System (ADS)

Grechnev, G. E.

2009-08-01

A paramagnetic response of transition metals and itinerant d- and f-metal compounds in an external magnetic field is studied by employing ab initio full-potential LMTO method in the framework of the local spin density approximation. Within this method the anisotropy of the magnetic susceptibility in hexagonal close-packed transition metals is evaluated for the first time. This anisotropy is owing to the orbital Van Vleck-like paramagnetic susceptibility, which is revealed to be substantial in transition-metal systems due to hybridization effects in the electronic structure. It is demonstrated that compounds TiCo, Ni3Al, YCo2, CeCo2, YNi5, LaNi5, and CeNi5 are strong paramagnets close to the quantum critical point. For these systems the Stoner approximation underestimates the spin susceptibility, whereas the calculated field-induced spin moments provide a good description of the large paramagnetic susceptibilities and magnetovolume effects. It is revealed that an itinerant description of hybridized f electrons produces magnetic properties of the compounds CeCo2, CeNi5, UAl3, UGa3, USi3, and UGe3 in close agreement with experiment. In the uranium compounds UX3 the strong spin-orbit coupling together with hybridization effects give rise to peculiar magnetic states in which the field-induced spin moments are antiparallel to the external field, and the magnetic response is dominated by the orbital contribution.

Conductivity predictions for the 5/2 fractional quantum Hall state using the composite fermion superconductor model

NASA Astrophysics Data System (ADS)

Foster, Kerwin Crayton

The fractional quantum Hall effect (FQHE) occurs when a two-dimensional electron gas is placed in a strong magnetic field at low temperatures. When this effect occurs the Hall resistance, RH, defined to be the Hall voltage divided by the current, is quantized, with RH = (1/nu)h/ e2 where nu = p/q is the Landau level filling fraction; and p and q are relatively prime integers. For almost all observed FQHE states, q is odd with one notable exception: the nu = 5/2 FQHE state. Understanding the nature of this incompressible even-denominator state is one of the central questions in the theory of the FQHE and is the subject of this Dissertation. We use a powerful theoretical tool for studying the FQHE: composite fermion theory. Composite fermions can be viewed as electrons bound to an even number of magnetic flux quanta. Jain has shown that the FQHE for electrons can be viewed as an integer quantum Hall effect (p = 1) for composite fermions. More recently, Halperin, Lee and Read developed a successful theory of the compressible nu = 1/2 state using composite fermions. There is now compelling theoretical evidence that the 5/2 state is a so-called Moore-Read state---a state which can be viewed as a spin-polarized p-wave superconductor of composite fermions. We have developed a semi-phenomenological description of this state by modifying the Halperin-Lee-Read theory, adding a p-wave pairing interaction between composite fermions by hand. The electromagnetic response functions for the resulting superconducting state of composite fermions are then calculated. We show that these response functions exhibit the expected BCS 'coherence factor' effects, such as the Hebel-Slichter peak. Using the composite fermion response functions, we then calculate the corresponding electronic response functions using Chern-Simons theory. We find that in the electronic response, the most striking coherence factor effects (e.g., the Hebel-Slichter peak) are strongly suppressed. However, the low-temperature o = 2Delta threshold behavior does show clear coherence factor effects. Finally, we use our model to predict the wave-vector and frequency dependence of the longitudinal conductivity, sigmaxx( q, o), which can be measured in surface-acoustic-wave propagation experiments.

Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description.

PubMed

Guido, Ciro A; Jacquemin, Denis; Adamo, Carlo; Mennucci, Benedetta

2015-12-08

We critically analyze the performances of continuum solvation models when coupled to time-dependent density functional theory (TD-DFT) to predict solvent effects on both absorption and emission energies of chromophores in solution. Different polarization schemes of the polarizable continuum model (PCM), such as linear response (LR) and three different state specific (SS) approaches, are considered and compared. We show the necessity of introducing a SS model in cases where large electron density rearrangements are involved in the excitations, such as charge-transfer transitions in both twisted and quadrupolar compounds, and underline the very delicate interplay between the selected polarization method and the chosen exchange-correlation functional. This interplay originates in the different descriptions of the transition and ground/excited state multipolar moments by the different functionals. As a result, the choice of both the DFT functional and the solvent polarization scheme has to be consistent with the nature of the studied electronic excitation.

Laser identification system based on acousto-optical barcode scanner principles

NASA Astrophysics Data System (ADS)

Khansuvarov, Ruslan A.; Korol, Georgy I.; Preslenev, Leonid N.; Bestugin, Aleksandr R.; Paraskun, Arthur S.

2016-09-01

The main purpose of the bar code in the modern world is the unique identification of the product, service, or any of their features, so personal and stationary barcode scanners so widely used. One of the important parameters of bar code scanners is their reliability, accuracy of the barcode recognition, response time and performance. Nowadays, the most popular personal barcode scanners contain a mechanical part, which extremely impairs the reliability indices. Group of SUAI engineers has proposed bar code scanner based on laser beam acoustic deflection effect in crystals [RU patent No 156009 issued 4/16/2015] Through the use of an acousto-optic deflector element in barcode scanner described by a group of engineers SUAI, it can be implemented in the manual form factor, and the stationary form factor of a barcode scanner. Being a wave electronic device, an acousto-optic element in the composition of the acousto-optic barcode scanner allows you to clearly establish a mathematical link between the encoded function of the bar code with the accepted input photodetector intensities function that allows you to speak about the great probability of a bar code clear definition. This paper provides a description of the issued patent, the description of the principles of operation based on the mathematical analysis, a description of the layout of the implemented scanner.

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

MAXIECPC: Theoretical Background and Descriptive Research on General Statistics, Frequency Words and Keywords

ERIC Educational Resources Information Center

Calzada Pérez, María

2013-01-01

The present paper revolves around MaxiECPC, one of the various sub-corpora that make up ECPC (the European Comparable and Parallel Corpora), an electronic archive of speeches delivered at different parliaments (i.e. the European Parliament-EP; the Spanish Congreso de los Diputados-CD; and the British House of Commons-HC) from 1996 to 2009. In…

Magnetic helicity conservation and inverse energy cascade in electron magnetohydrodynamic wave packets.

PubMed

Cho, Jungyeon

2011-05-13

Electron magnetohydrodynamics (EMHD) provides a fluidlike description of small-scale magnetized plasmas. An EMHD wave propagates along magnetic field lines. The direction of propagation can be either parallel or antiparallel to the magnetic field lines. We numerically study propagation of three-dimensional (3D) EMHD wave packets moving in one direction. We obtain two major results. (1) Unlike its magnetohydrodynamic (MHD) counterpart, an EMHD wave packet is dispersive. Because of this, EMHD wave packets traveling in one direction create opposite-traveling wave packets via self-interaction and cascade energy to smaller scales. (2) EMHD wave packets traveling in one direction clearly exhibit inverse energy cascade. We find that the latter is due to conservation of magnetic helicity. We compare inverse energy cascade in 3D EMHD turbulence and two-dimensional (2D) hydrodynamic turbulence.

Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β -Ga2O3

NASA Astrophysics Data System (ADS)

Mock, Alyssa; Korlacki, Rafał; Briley, Chad; Darakchieva, Vanya; Monemar, Bo; Kumagai, Yoshinao; Goto, Ken; Higashiwaki, Masataka; Schubert, Mathias

2017-12-01

We employ an eigenpolarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic β -Ga2O3 yielding a comprehensive analysis of generalized ellipsometry data obtained from 0.75-9 eV. The eigenpolarization model permits complete description of the dielectric response. We obtain, for single-electron and excitonic band-to-band transitions, anisotropic critical point model parameters including their polarization vectors within the monoclinic lattice. We compare our experimental analysis with results from density functional theory calculations performed using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional. We present and discuss the order of the fundamental direct band-to-band transitions and their polarization selection rules, the electron and hole effective mass parameters for the three lowest band-to-band transitions, and their excitonic contributions. We find that the effective masses for holes are highly anisotropic and correlate with the selection rules for the fundamental band-to-band transitions. The observed transitions are polarized close to the direction of the lowest hole effective mass for the valence band participating in the transition.

Photophysical and quantum chemical study on a J-aggregate forming perylene bisimide monomer.

PubMed

Ambrosek, David; Marciniak, Henning; Lochbrunner, Stefan; Tatchen, Jörg; Li, Xue-Qing; Würthner, Frank; Kühn, Oliver

2011-10-21

Perylene bisimides (PBIs) are excellent dyes and versatile building blocks for supramolecular structures. Only recently have PBIs been shown to depict absorption characteristics of J-aggregates. We apply electronic structure calculations and femtosecond pump-probe spectroscopy to the monomeric, bay-substituted building-block of a PBI aggregate in dichloromethane to investigate its electronically excited states in order to provide the ingredients for the description of excitons in the aggregates and their annihilation processes. The PBI S(1)←S(0) absorption spectrum and the S(1)→S(0) emission spectrum have been assigned based on time-dependent Density Functional Theory calculations for the geometry-optimized electronic ground state and excited state structures in the gas phase. The monomeric absorption spectrum contains a strong transition at 580 nm and a broad shoulder between 575-500 nm, both features are attributed to a vibrational progression with an effective vibrational mode of 1415 cm(-1) whose major contributing vibrational normal modes are breathing modes of the perylene body. The effective vibrational mode of the emission spectrum is characterized by a frequency of 1369 cm(-1), whose major contributing vibrational normal modes are characterized by perylene and phenol (bay-substituent) CH bendings. The S(n)←S(1) excited state absorption spectrum is assigned based on Multi-Reference Configuration Interaction methodology. Here, we identify three transitions which give rise to two broad experimental features, one being located between 500 and 600 nm and the other one ranging from 650 to 750 nm. This journal is © the Owner Societies 2011

Uncovering low dimensional macroscopic chaotic dynamics of large finite size complex systems

NASA Astrophysics Data System (ADS)

Skardal, Per Sebastian; Restrepo, Juan G.; Ott, Edward

2017-08-01

In the last decade, it has been shown that a large class of phase oscillator models admit low dimensional descriptions for the macroscopic system dynamics in the limit of an infinite number N of oscillators. The question of whether the macroscopic dynamics of other similar systems also have a low dimensional description in the infinite N limit has, however, remained elusive. In this paper, we show how techniques originally designed to analyze noisy experimental chaotic time series can be used to identify effective low dimensional macroscopic descriptions from simulations with a finite number of elements. We illustrate and verify the effectiveness of our approach by applying it to the dynamics of an ensemble of globally coupled Landau-Stuart oscillators for which we demonstrate low dimensional macroscopic chaotic behavior with an effective 4-dimensional description. By using this description, we show that one can calculate dynamical invariants such as Lyapunov exponents and attractor dimensions. One could also use the reconstruction to generate short-term predictions of the macroscopic dynamics.

Meteoroids and Orbital Debris: Effects on Spacecraft

NASA Technical Reports Server (NTRS)

Belk, Cynthia A.; Robinson, Jennifer H.; Alexander, Margaret B.; Cooke, William J.; Pavelitz, Steven D.

1997-01-01

The natural space environment is characterized by many complex and subtle phenomena hostile to spacecraft. The effects of these phenomena impact spacecraft design, development, and operations. Space systems become increasingly susceptible to the space environment as use of composite materials and smaller, faster electronics increases. This trend makes an understanding of the natural space environment essential to accomplish overall mission objectives, especially in the current climate of better/cheaper/faster. Meteoroids are naturally occurring phenomena in the natural space environment. Orbital debris is manmade space litter accumulated in Earth orbit from the exploration of space. Descriptions are presented of orbital debris source, distribution, size, lifetime, and mitigation measures. This primer is one in a series of NASA Reference Publications currently being developed by the Electromagnetics and Aerospace Environments Branch, Systems Analysis and Integration Laboratory, Marshall Space Flight Center, National Aeronautics and Space Administration.

Spin-lattice relaxation of individual solid-state spins

NASA Astrophysics Data System (ADS)

Norambuena, A.; Muñoz, E.; Dinani, H. T.; Jarmola, A.; Maletinsky, P.; Budker, D.; Maze, J. R.

2018-03-01

Understanding the effect of vibrations on the relaxation process of individual spins is crucial for implementing nanosystems for quantum information and quantum metrology applications. In this work, we present a theoretical microscopic model to describe the spin-lattice relaxation of individual electronic spins associated to negatively charged nitrogen-vacancy centers in diamond, although our results can be extended to other spin-boson systems. Starting from a general spin-lattice interaction Hamiltonian, we provide a detailed description and solution of the quantum master equation of an electronic spin-one system coupled to a phononic bath in thermal equilibrium. Special attention is given to the dynamics of one-phonon processes below 1 K where our results agree with recent experimental findings and analytically describe the temperature and magnetic-field scaling. At higher temperatures, linear and second-order terms in the interaction Hamiltonian are considered and the temperature scaling is discussed for acoustic and quasilocalized phonons when appropriate. Our results, in addition to confirming a T5 temperature dependence of the longitudinal relaxation rate at higher temperatures, in agreement with experimental observations, provide a theoretical background for modeling the spin-lattice relaxation at a wide range of temperatures where different temperature scalings might be expected.

Analysis of polarization in hydrogen bonded complexes: An asymptotic projection approach

NASA Astrophysics Data System (ADS)

Drici, Nedjoua

2018-03-01

The asymptotic projection technique is used to investigate the polarization effect that arises from the interaction between the relaxed, and frozen monomeric charge densities of a set of neutral and charged hydrogen bonded complexes. The AP technique based on the resolution of the original Kohn-Sham equations can give an acceptable qualitative description of the polarization effect in neutral complexes. The significant overlap of the electron densities, in charged and π-conjugated complexes, impose further development of a new functional, describing the coupling between constrained and non-constrained electron densities within the AP technique to provide an accurate representation of the polarization effect.

[Perceptions on electronic prescribing by primary care physicians in madrid healthcare service].

PubMed

Villímar Rodríguez, A I; Gangoso Fermoso, A B; Calvo Pita, C; Ariza Cardiel, G

To investigate the opinion of Primary Care physicians regarding electronic prescribing. Descriptive study by means of a questionnaire sent to 527 primary care physicians. June 2014. The questionnaire included closed questions about interest shown, satisfaction, benefits, weaknesses, and barriers, and one open question about difficulties, all of them referred to electronic prescribing. Satisfaction was measured using 1-10 scale, and benefits, weaknesses, and barriers were evaluated by a 5-ítems Likert scale. Interest was measured using both methods. The questionnaire was sent by e-mail for on line response through Google Drive® tool. A descriptive statistical analysis was performed. The response rate was 47% (248/527). Interest shown was 8.7 (95% CI; 8.5-8.9) and satisfaction was 7.9 (95% CI; 7.8-8). The great majority 87.9% (95% CI; 83.8-92%) of respondents used electronic prescribing where possible. Most reported benefits were: 73.4% (95% CI; 67.8-78.9%) of respondents considered that electronic prescribing facilitated medication review, and 59.3% (95% CI; 53.1-65.4) of them felt that it reduced bureaucratic burden. Among the observed weaknesses, they highlighted the following: 87.9% (95% CI; 83.8-92%) of respondents believed specialist care physicians should also be able to use electronic prescribing. Concerning to barriers: 30.2% (95% CI; 24.5-36%) of respondents think that entering a patient into the electronic prescribing system takes too much time, and 4% (95% CI; 1.6-6.5%) of them perceived the application as difficult to use. Physicians showed a notable interest in using electronic prescribing and high satisfaction with the application performance. Copyright © 2016 SECA. Publicado por Elsevier España, S.L.U. All rights reserved.

The low-lying electronic excitations in long polyenes: A PPP-MRD-CI study

NASA Astrophysics Data System (ADS)

Tavan, Paul; Schulten, Klaus

1986-12-01

A correct description of the electronic excitations in polyenes demands that electron correlation is accounted for correctly. Very large expansions are necessary including many-electron configurations with at least one, two, three, and four electrons promoted from the Hartree-Fock ground state. The enormous size of such expansions had prohibited accurate computations of the spectra for polyenes with more than ten π electrons. We present a multireference double excitation configuration interaction method (MRD-CI) which allows such computations for polyenes with up to 16 π electrons. We employ a Pariser-Parr-Pople (PPP) model Hamiltonian. For short polyenes with up to ten π electrons our calculations reproduce the excitation energies resulting from full-CI calculations. We extend our calculations to study the low-lying electronic excitations of the longer polyenes, in particular, the gap between the first optically forbidden and the first optically allowed excited singlet state. The size of this gap is shown to depend strongly on the degree of bond alternation and on the dielectric shielding of the Coulomb repulsion between the π electrons.

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.

Digital Electronic Engine Control (DEEC) Flight Evaluation in an F-15 Airplane

NASA Technical Reports Server (NTRS)

1984-01-01

Flight evaluation in an F-15 aircraft by digital electronic engine control (DEEC) was investigated. Topics discussed include: system description, F100 engine tests, effects of inlet distortion on static pressure probe, flight tests, digital electronic engine control fault detection and accommodation flight evaluation, flight evaluation of a hydromechanical backup control, augmentor transient capability of an F100 engine, investigation of nozzle instability, real time in flight thrust calculation, and control technology for future aircraft propulsion systems. It is shown that the DEEC system is a powerful and flexible controller for the F100 engine.

Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials

NASA Astrophysics Data System (ADS)

Callewaert, Vincent; Saniz, Rolando; Barbiellini, Bernardo; Bansil, Arun; Partoens, Bart

2017-08-01

We discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.

Electron-phonon coupling from finite differences

NASA Astrophysics Data System (ADS)

Monserrat, Bartomeu

2018-02-01

The interaction between electrons and phonons underlies multiple phenomena in physics, chemistry, and materials science. Examples include superconductivity, electronic transport, and the temperature dependence of optical spectra. A first-principles description of electron-phonon coupling enables the study of the above phenomena with accuracy and material specificity, which can be used to understand experiments and to predict novel effects and functionality. In this topical review, we describe the first-principles calculation of electron-phonon coupling from finite differences. The finite differences approach provides several advantages compared to alternative methods, in particular (i) any underlying electronic structure method can be used, and (ii) terms beyond the lowest order in the electron-phonon interaction can be readily incorporated. But these advantages are associated with a large computational cost that has until recently prevented the widespread adoption of this method. We describe some recent advances, including nondiagonal supercells and thermal lines, that resolve these difficulties, and make the calculation of electron-phonon coupling from finite differences a powerful tool. We review multiple applications of the calculation of electron-phonon coupling from finite differences, including the temperature dependence of optical spectra, superconductivity, charge transport, and the role of defects in semiconductors. These examples illustrate the advantages of finite differences, with cases where semilocal density functional theory is not appropriate for the calculation of electron-phonon coupling and many-body methods such as the GW approximation are required, as well as examples in which higher-order terms in the electron-phonon interaction are essential for an accurate description of the relevant phenomena. We expect that the finite difference approach will play a central role in future studies of the electron-phonon interaction.

Heavy ion beam-ionosphere interactions - Electron acceleration

NASA Technical Reports Server (NTRS)

Kaufmann, R. L.; Arnoldy, R. L.; Moore, T. E.; Kintner, P. M.; Cahill, L. J., Jr.

1985-01-01

Moore et al. (1982) described a number of unexpected effects which were observed during the first Argon Release Controlled Study (ARCS 1, or rocket flight 29:014). The present paper provides a description of detailed analyses of the interaction of the argon beam with the ionosphere. An important feature of the considered test was that all detectors and the Ar(+) gun remained attached to the rocket throughout the flight. It is pointed out that the most dramatic effect of ion gun operation on ARCS 1 involved large changes in the fluxes of electrons with energies below about 600 eV. The observations are discussed, taking into account the distribution functions, azimuth dependence, and electron and ion trajectories. Attention is given to the perpendicular ion beam, the parallel ion beam, the acceleration of downgoing and upgoing electrons, and aspects of wave generation.

Effective temperature of an ultracold electron source based on near-threshold photoionization.

PubMed

Engelen, W J; Smakman, E P; Bakker, D J; Luiten, O J; Vredenbregt, E J D

2014-01-01

We present a detailed description of measurements of the effective temperature of a pulsed electron source, based on near-threshold photoionization of laser-cooled atoms. The temperature is determined by electron beam waist scans, source size measurements with ion beams, and analysis with an accurate beam line model. Experimental data is presented for the source temperature as a function of the wavelength of the photoionization laser, for both nanosecond and femtosecond ionization pulses. For the nanosecond laser, temperatures as low as 14 ± 3 K were found; for femtosecond photoionization, 30 ± 5 K is possible. With a typical source size of 25 μm, this results in electron bunches with a relative transverse coherence length in the 10⁻⁴ range and an emittance of a few nm rad. © 2013 Elsevier B.V. All rights reserved.

Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene

NASA Astrophysics Data System (ADS)

Cannuccia, E.; Marini, A.

2012-09-01

It has been recently shown, using ab-initio methods, that bulk diamond is characterized by a large band-gap renormalization (˜0.6 eV) induced by the electron-phonon interaction. In this work we show that in polymers, compared to bulk materials, the larger amplitude of the atomic vibrations makes the real excitations of the system be composed by entangled electron-phonon states. We prove that these states carry only a fraction of the electronic charge, thus leading, inevitably, to the failure of the electronic picture. The present results cast doubts on the accuracy of purely electronic calculations. They also lead to a critical revision of the state-of-the-art description of carbon-based nanostructures, opening a wealth of potential implications.

Factorization of laser-pulse ionization probabilities in the multiphotonic regime

NASA Astrophysics Data System (ADS)

Della Picca, R.; Fiol, J.; Fainstein, P. D.

2013-09-01

We present a detailed study of the ionization probability of H and H_{2}^{+} induced by a short intense laser pulse. Starting from a Coulomb-Volkov description of the process we derive a multipole-like expansion where each term is factored into two contributions: one that accounts for the effect of the electromagnetic field on the free-electron final state and a second factor that depends only on the target structure. Such a separation may be valuable to solve complex atomic or molecular systems as well as to interpret the dynamics of the process in simpler terms. We show that the series expansion converges rapidly, and thus the inclusion of the first few terms is sufficient to produce accurate results.

Crossover from the Luttinger-liquid to Coulomb-blockade regime in carbon nanotubes.

PubMed

Bellucci, S; González, J; Onorato, P

2005-10-28

We develop a theoretical approach to the low-energy properties of one-dimensional electron systems aimed to encompass the mixed features of Luttinger-liquid and Coulomb-blockade behavior observed in the crossover between the two regimes. For this aim, we extend the Luttinger-liquid description by incorporating the effects of a discrete single-particle spectrum. The intermediate regime is characterized by a power-law behavior of the conductance, but with an exponent oscillating with the gate voltage, in agreement with recent experimental observations. Our construction also accounts naturally for the existence of a crossover in the zero-bias conductance, mediating between two temperature ranges where the power-law behavior is preserved but with a different exponent.

Direct imaging detectors for electron microscopy

NASA Astrophysics Data System (ADS)

Faruqi, A. R.; McMullan, G.

2018-01-01

Electronic detectors used for imaging in electron microscopy are reviewed in this paper. Much of the detector technology is based on the developments in microelectronics, which have allowed the design of direct detectors with fine pixels, fast readout and which are sufficiently radiation hard for practical use. Detectors included in this review are hybrid pixel detectors, monolithic active pixel sensors based on CMOS technology and pnCCDs, which share one important feature: they are all direct imaging detectors, relying on directly converting energy in a semiconductor. Traditional methods of recording images in the electron microscope such as film and CCDs, are mentioned briefly along with a more detailed description of direct electronic detectors. Many applications benefit from the use of direct electron detectors and a few examples are mentioned in the text. In recent years one of the most dramatic advances in structural biology has been in the deployment of the new backthinned CMOS direct detectors to attain near-atomic resolution molecular structures with electron cryo-microscopy (cryo-EM). The development of direct detectors, along with a number of other parallel advances, has seen a very significant amount of new information being recorded in the images, which was not previously possible-and this forms the main emphasis of the review.

Instability of surface electron cyclotron TM-modes influenced by non-monochromatic alternating electric field

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

Girka, I. O., E-mail: igorgirka@karazin.ua; Girka, V. O.; Sydora, R. D.

2016-06-15

The influence of non-monochromaticity of an external alternating electric field on excitation of TM eigenmodes at harmonics of the electron cyclotron frequency is considered here. These TM-modes propagate along the plasma interface in a metal waveguide. An external static constant magnetic field is oriented perpendicularly to the plasma interface. The problem is solved theoretically using the kinetic Vlasov-Boltzmann equation for description of plasma particles motion and the Maxwell equations for description of the electromagnetic mode fields. The external alternating electric field is supposed to be a superposition of two waves, whose amplitudes are different and their frequencies correlate as 2:1.more » An infinite set of equations for electric field harmonics of these modes is derived with the aid of nonlinear boundary conditions. This set is solved using the wave packet approach consisting of the main harmonic frequency and two nearest satellite temporal harmonics. Analytical studies of the obtained set of equations allow one to find two different regimes of parametric instability, namely, enhancement and suppression of the instability. Numerical analysis of the instability is carried out for the three first electron cyclotron harmonics.« less

Effects of Kinetic Processes in Shaping Io's Global Plasma Environment: A 3D Hybrid Model

NASA Technical Reports Server (NTRS)

Lipatov, Alexander S.; Combi, Michael R.

2004-01-01

The global dynamics of the ionized and neutral components in the environment of Io plays an important role in the interaction of Jupiter's corotating magnetospheric plasma with Io. The stationary simulation of this problem was done in the MHD and the electrodynamics approaches. One of the main significant results from the simplified two-fluid model simulations was a production of the structure of the double-peak in the magnetic field signature of the I0 flyby that could not be explained by standard MHD models. In this paper, we develop a method of kinetic ion simulation. This method employs the fluid description for electrons and neutrals whereas for ions multilevel, drift-kinetic and particle, approaches are used. We also take into account charge-exchange and photoionization processes. Our model provides much more accurate description for ion dynamics and allows us to take into account the realistic anisotropic ion distribution that cannot be done in fluid simulations. The first results of such simulation of the dynamics of ions in the Io's environment are discussed in this paper.

Molecular processes in a high temperature shock layer

NASA Technical Reports Server (NTRS)

Guberman, S. L.

1985-01-01

The development of techniques for the calculation of electron capture widths, electronic wave functions, cross sections and rates needed for the description of the dissociative recombination (DR) of molecular ions with electrons were described. The cross sections and rates were calculated by using harmonic oscillator wave functions for the ion and a delta function approximation for the continuum vibrational wave function in the repulsive dissociative channel. In order to obtain DR cross sections of quantitative accuracy, a computer program which solves the one dimensional nuclear motion wave equation was revised to calculate the cross sections and rates. The program and the new results are described. Included is a discussion of large windows found in the dissociative recombination cross sections from excited ion vibrational levels. These windows have not been previously reported in the literature. The magnitude of the DR cross sections for several dissociative routes are sensitive to the location of the crossing of the neutral and ion potential curves. Studies of the effects of basis set and CI wave function size on vertical excitation energies are described. Preliminary studies on N2 and O2 using large scale wave functions are also reported.

The Effects of Discipline on the Application of Learning Object Metadata in UK Higher Education: The Case of the Jorum Repository

ERIC Educational Resources Information Center

Balatsoukas, Panos; O'Brien, Ann; Morris, Anne

2011-01-01

Introduction: This paper reports on the findings of a study investigating the potential effects of discipline (sciences and engineering versus humanities and social sciences) on the application of the Institute of Electrical and Electronic Engineers learning object metadata elements for the description of learning objects in the Jorum learning…

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

Leitner, Peter; Heyn, Martin F.; Kernbichler, Winfried

In this paper, the impact of momentum and energy conservation of the collision operator in the kinetic description for Resonant Magnetic Perturbations (RMPs) in a tokamak is studied. The particle conserving differential collision operator of Ornstein-Uhlenbeck type is supplemented with integral parts such that energy and momentum are conserved. The application to RMP penetration in a tokamak shows that energy conservation in the electron collision operator is important for the quantitative description of plasma shielding effects at the resonant surface. On the other hand, momentum conservation in the ion collision operator does not significantly change the results.

A description of electron heating with an electrostatic potential jump in a parallel, collisionless, fire hose shock

NASA Technical Reports Server (NTRS)

Ellison, Donald C.; Jones, Frank C.

1988-01-01

The electron heating required if protons scatter elastically in a parallel, collisionless shock is calculated. Near-elastic proton scattering off large amplitude background magnetic field fluctuations might be expected if the waves responsible for the shock dissipation are generated by the fire hose instability. The effects of an electrostatic potential jump in the shock layer are included by assuming that the energy lost by protons in traversing the potential jump is converted into electron thermal pressure. It is found that the electron temperature increase is a strong function of the potential jump. Comparison is made to the parallel shock plasma simulation of Quest (1987).

Quantum Impurity Models as Reference Systems for Strongly Correlated Materials: The Road from the Kondo Impurity Model to First Principles Electronic Structure Calculations with Dynamical Mean-Field Theory

NASA Astrophysics Data System (ADS)

Kotliar, Gabriel

2005-01-01

Dynamical mean field theory (DMFT) relates extended systems (bulk solids, surfaces and interfaces) to quantum impurity models (QIM) satisfying a self-consistency condition. This mapping provides an economic description of correlated electron materials. It is currently used in practical computations of physical properties of real materials. It has also great conceptual value, providing a simple picture of correlated electron phenomena on the lattice, using concepts derived from quantum impurity models such as the Kondo effect. DMFT can also be formulated as a first principles electronic structure method and is applicable to correlated materials.

Electronic Structure of Semiconductor Interfaces.

DTIC Science & Technology

1984-11-01

Workshop on Effective One-Electron Potentials In Real Materials, Ossining , New York, Mar. 21-22, 1980 Member, Organizing Committee, Annual Conferences on...Workshop on Effective One-Electron Potentials in Real Materials, Ossining , New York, Mar. 21-22, 1980 (Invited Paper) Electronic Structure of

Tweeting for and against public health policy: response to the Chicago Department of Public Health's electronic cigarette Twitter campaign.

PubMed

Harris, Jenine K; Moreland-Russell, Sarah; Choucair, Bechara; Mansour, Raed; Staub, Mackenzie; Simmons, Kendall

2014-10-16

In January 2014, the Chicago City Council scheduled a vote on local regulation of electronic cigarettes as tobacco products. One week prior to the vote, the Chicago Department of Public Health (CDPH) released a series of messages about electronic cigarettes (e-cigarettes) through its Twitter account. Shortly after the messages, or tweets, were released, the department's Twitter account became the target of a "Twitter bomb" by Twitter users sending more than 600 tweets in one week against the proposed regulation. The purpose of our study was to examine the messages and tweet patterns in the social media response to the CDPH e-cigarette campaign. We collected all tweets mentioning the CDPH in the week between the e-cigarette campaign and the vote on the new local e-cigarette policy. We conducted a content analysis of the tweets, used descriptive statistics to examine characteristics of involved Twitter users, and used network visualization and descriptive statistics to identify Twitter users prominent in the conversation. Of the 683 tweets mentioning CDPH during the week, 609 (89.2%) were anti-policy. More than half of anti-policy tweets were about use of electronic cigarettes for cessation as a healthier alternative to combustible cigarettes (358/609, 58.8%). Just over one-third of anti-policy tweets asserted that the health department was lying or disseminating propaganda (224/609, 36.8%). Approximately 14% (96/683, 14.1%) of the tweets used an account or included elements consistent with "astroturfing"-a strategy employed to promote a false sense of consensus around an idea. Few Twitter users were from the Chicago area; Twitter users from Chicago were significantly more likely than expected to tweet in support of the policy. Our findings may assist public health organizations to anticipate, recognize, and respond to coordinated social media campaigns.

Tweeting for and Against Public Health Policy: Response to the Chicago Department of Public Health's Electronic Cigarette Twitter Campaign

PubMed Central

Moreland-Russell, Sarah; Choucair, Bechara; Mansour, Raed; Staub, Mackenzie; Simmons, Kendall

2014-01-01

Background In January 2014, the Chicago City Council scheduled a vote on local regulation of electronic cigarettes as tobacco products. One week prior to the vote, the Chicago Department of Public Health (CDPH) released a series of messages about electronic cigarettes (e-cigarettes) through its Twitter account. Shortly after the messages, or tweets, were released, the department’s Twitter account became the target of a “Twitter bomb” by Twitter users sending more than 600 tweets in one week against the proposed regulation. Objective The purpose of our study was to examine the messages and tweet patterns in the social media response to the CDPH e-cigarette campaign. Methods We collected all tweets mentioning the CDPH in the week between the e-cigarette campaign and the vote on the new local e-cigarette policy. We conducted a content analysis of the tweets, used descriptive statistics to examine characteristics of involved Twitter users, and used network visualization and descriptive statistics to identify Twitter users prominent in the conversation. Results Of the 683 tweets mentioning CDPH during the week, 609 (89.2%) were anti-policy. More than half of anti-policy tweets were about use of electronic cigarettes for cessation as a healthier alternative to combustible cigarettes (358/609, 58.8%). Just over one-third of anti-policy tweets asserted that the health department was lying or disseminating propaganda (224/609, 36.8%). Approximately 14% (96/683, 14.1%) of the tweets used an account or included elements consistent with “astroturfing”—a strategy employed to promote a false sense of consensus around an idea. Few Twitter users were from the Chicago area; Twitter users from Chicago were significantly more likely than expected to tweet in support of the policy. Conclusions Our findings may assist public health organizations to anticipate, recognize, and respond to coordinated social media campaigns. PMID:25320863

H4: A challenging system for natural orbital functional approximations

NASA Astrophysics Data System (ADS)

Ramos-Cordoba, Eloy; Lopez, Xabier; Piris, Mario; Matito, Eduard

2015-10-01

The correct description of nondynamic correlation by electronic structure methods not belonging to the multireference family is a challenging issue. The transition of D2h to D4h symmetry in H4 molecule is among the most simple archetypal examples to illustrate the consequences of missing nondynamic correlation effects. The resurgence of interest in density matrix functional methods has brought several new methods including the family of Piris Natural Orbital Functionals (PNOF). In this work, we compare PNOF5 and PNOF6, which include nondynamic electron correlation effects to some extent, with other standard ab initio methods in the H4 D4h/D2h potential energy surface (PES). Thus far, the wrongful behavior of single-reference methods at the D2h-D4h transition of H4 has been attributed to wrong account of nondynamic correlation effects, whereas in geminal-based approaches, it has been assigned to a wrong coupling of spins and the localized nature of the orbitals. We will show that actually interpair nondynamic correlation is the key to a cusp-free qualitatively correct description of H4 PES. By introducing interpair nondynamic correlation, PNOF6 is shown to avoid cusps and provide the correct smooth PES features at distances close to the equilibrium, total and local spin properties along with the correct electron delocalization, as reflected by natural orbitals and multicenter delocalization indices.

Mixed Frames and Risky Decision-Making.

PubMed

Peng, Jiaxi; Zhang, Jiaxi; Sun, Hao; Zeng, Zhicong; Mai, Yuexia; Miao, Danmin

2017-01-01

By applying unitive vocabulary, "die" or "save," to respective frames of the Asian disease problem, Tversky and Kahneman were able to define framing effect. In this study, we preliminarily explored the effect of mixed frames, which are characterized by the use of different vocabulary in one frame. In study 1, we found that only the sure option description had significant effect on decision-making, while the effects of risky option descriptions were not significant, nor were interactions between descriptions. In study 2, the results suggested that after controlling the effects of the hedonic tone of the sure options, risky option description did not significantly predict decision-making. In study 3, we found that neither the sure-to-risky option presentation order nor presentation order within risky options had significant effect on decision-making. We thus concluded that sure option description can serve as the decision-making foundation (reference point) for decision-makers in mixed frames.

Recent Results for the ECHo Experiment

NASA Astrophysics Data System (ADS)

Hassel, C.; Blaum, K.; Goodacre, T. Day; Dorrer, H.; Düllmann, Ch. E.; Eberhardt, K.; Eliseev, S.; Enss, C.; Filianin, P.; Fäßler, A.; Fleischmann, A.; Gastaldo, L.; Goncharov, M.; Hengstler, D.; Jochum, J.; Johnston, K.; Keller, M.; Kempf, S.; Kieck, T.; Köster, U.; Krantz, M.; Marsh, B.; Mokry, C.; Novikov, Yu. N.; Ranitzsch, P. C. O.; Rothe, S.; Rischka, A.; Runke, J.; Saenz, A.; Schneider, F.; Scholl, S.; Schüssler, R. X.; Simkovic, F.; Stora, T.; Thörle-Pospiech, P.; Türler, A.; Veinhard, M.; Wegner, M.; Wendt, K.; Zuber, K.

2016-08-01

The Electron Capture in ^{163}Ho experiment, ECHo, is designed to investigate the electron neutrino mass in the sub-eV range by means of the analysis of the calorimetrically measured spectrum following the electron capture (EC) in ^{163}Ho. Arrays of low-temperature metallic magnetic calorimeters (MMCs), read-out by microwave SQUID multiplexing, will be used in this experiment. With a first MMC prototype having the ^{163}Ho source ion-implanted into the absorber, we performed the first high energy resolution measurement of the EC spectrum, which demonstrated the feasibility of such an experiment. In addition to the technological challenges for the development of MMC arrays, which preserve the single pixel performance in terms of energy resolution and bandwidth, the success of the experiment relies on the availability of large ultra-pure ^{163}Ho samples, on the precise description of the expected spectrum, and on the identification and reduction of background. We present preliminary results obtained with standard MMCs developed for soft X-ray spectroscopy, maXs-20, where the ^{163}Ho ion-implantation was performed using a high-purity ^{163}Ho source produced by advanced chemical and mass separation. With these measurements, we aim at determining an upper limit for the background level due to source contamination and provide a refined description of the calorimetrically measured spectrum. We discuss the plan for a medium scale experiment, ECHo-1k, in which about 1000 mathrm {Bq} of high-purity ^{163}Ho will be ion-implanted into detector arrays. With one year of measuring time, we will be able to achieve a sensitivity on the electron neutrino mass below 20 eV/c^2 (90 % C.L.), improving the present limit by more than one order of magnitude. This experiment will guide the necessary developments to reach the sub-eV sensitivity.

One-electron pseudo-potential investigation of NO(X2Π)-Arn clusters (n = 1,2,3,4)

NASA Astrophysics Data System (ADS)

Hammami, H.; Ben Mohamed, F. E.; Mohamed, D.; Ben El Hadj Rhouma, M.; Al Mogren, M. M.; Hochlaf, M.

2017-10-01

In this work, we investigate the minimal energy and low-lying isomers of the ground state of NOArn clusters using a hybrid pseudo-potential model, where a single electron quantum description is combined with the classical argon-argon pair potential and an expansion in terms of the Legendre polynomials. In such model, we use two centres of polarisation for NO+, where we considered for each nuclear configuration an analytic dipole polarisation for N+ and O+. The reliability of our model is checked by comparison of the NO(X2Π)-Ar potential energy surface with that deduced using the multireference configuration interaction (MRCI+Q) approach. The results of this formalism agree quite well with the MRCI ones over a wide range of nuclear arrangements.

An experimental comparison of the Marcus-Hush and Butler-Volmer descriptions of electrode kinetics applied to cyclic voltammetry. The one electron reductions of europium (III) and 2-methyl-2-nitropropane studied at a mercury microhemisphere electrode

NASA Astrophysics Data System (ADS)

Henstridge, Martin C.; Wang, Yijun; Limon-Petersen, Juan G.; Laborda, Eduardo; Compton, Richard G.

2011-11-01

We present a comparative experimental evaluation of the Butler-Volmer and Marcus-Hush models using cyclic voltammetry at a microelectrode. Numerical simulations are used to fit experimental voltammetry of the one electron reductions of europium (III) and 2-methyl-2-nitropropane, in water and acetonitrile, respectively, at a mercury microhemisphere electrode. For Eu (III) very accurate fits to experiment were obtained over a wide range of scan rates using Butler-Volmer kinetics, whereas the Marcus-Hush model was less accurate. The reduction of 2-methyl-2-nitropropane was well simulated by both models, however Marcus-Hush required a reorganisation energy lower than expected.

Collective behaviours: from biochemical kinetics to electronic circuits.

PubMed

Agliari, Elena; Barra, Adriano; Burioni, Raffaella; Di Biasio, Aldo; Uguzzoni, Guido

2013-12-10

In this work we aim to highlight a close analogy between cooperative behaviors in chemical kinetics and cybernetics; this is realized by using a common language for their description, that is mean-field statistical mechanics. First, we perform a one-to-one mapping between paradigmatic behaviors in chemical kinetics (i.e., non-cooperative, cooperative, ultra-sensitive, anti-cooperative) and in mean-field statistical mechanics (i.e., paramagnetic, high and low temperature ferromagnetic, anti-ferromagnetic). Interestingly, the statistical mechanics approach allows a unified, broad theory for all scenarios and, in particular, Michaelis-Menten, Hill and Adair equations are consistently recovered. This framework is then tested against experimental biological data with an overall excellent agreement. One step forward, we consistently read the whole mapping from a cybernetic perspective, highlighting deep structural analogies between the above-mentioned kinetics and fundamental bricks in electronics (i.e. operational amplifiers, flashes, flip-flops), so to build a clear bridge linking biochemical kinetics and cybernetics.

Description of quasiparticle and satellite properties via cumulant expansions of the retarded one-particle Green's function

DOE PAGES

Mayers, Matthew Z.; Hybertsen, Mark S.; Reichman, David R.

2016-08-22

A cumulant-based GW approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. We explore qualitative aspects of this method within a simple one-electron independent phonon model, where it is seen that the method preserves the energy moment of the spectral weight while also reproducing the exact Green's function in the weak-coupling limit. For the three-dimensional electron gas, this method predicts multiple satellites at the bottom of the band, albeit with inaccurate peak spacing. But, its quasiparticle properties and correlation energies are more accurate than bothmore » previous cumulant methods and standard G0W0. These results point to features that may be exploited within the framework of cumulant-based methods and suggest promising directions for future exploration and improvements of cumulant-based GW approaches.« less

Collective behaviours: from biochemical kinetics to electronic circuits

NASA Astrophysics Data System (ADS)

Agliari, Elena; Barra, Adriano; Burioni, Raffaella; di Biasio, Aldo; Uguzzoni, Guido

2013-12-01

In this work we aim to highlight a close analogy between cooperative behaviors in chemical kinetics and cybernetics; this is realized by using a common language for their description, that is mean-field statistical mechanics. First, we perform a one-to-one mapping between paradigmatic behaviors in chemical kinetics (i.e., non-cooperative, cooperative, ultra-sensitive, anti-cooperative) and in mean-field statistical mechanics (i.e., paramagnetic, high and low temperature ferromagnetic, anti-ferromagnetic). Interestingly, the statistical mechanics approach allows a unified, broad theory for all scenarios and, in particular, Michaelis-Menten, Hill and Adair equations are consistently recovered. This framework is then tested against experimental biological data with an overall excellent agreement. One step forward, we consistently read the whole mapping from a cybernetic perspective, highlighting deep structural analogies between the above-mentioned kinetics and fundamental bricks in electronics (i.e. operational amplifiers, flashes, flip-flops), so to build a clear bridge linking biochemical kinetics and cybernetics.

The Impact of Electronic Knowledge-Based Nursing Content and Decision-Support on Nursing-Sensitive Patient Outcomes

DTIC Science & Technology

2015-02-01

with a collection of information if it does not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ADDRESS. 1...the impact of an electronic innovation must include a description of the sociotechnical context as well as the process and outcome metrics for...dissemination, will have a positive effect on nursing knowledge, use of evidence-based practices, and the achievement of nurse-sensitive patient outcomes

Kondo Impurities Coupled to a Helical Luttinger Liquid: RKKY-Kondo Physics Revisited.

PubMed

Yevtushenko, Oleg M; Yudson, Vladimir I

2018-04-06

We show that the paradigmatic Ruderman-Kittel-Kasuya-Yosida (RKKY) description of two local magnetic moments coupled to propagating electrons breaks down in helical Luttinger liquids when the electron interaction is stronger than some critical value. In this novel regime, the Kondo effect overwhelms the RKKY interaction over all macroscopic interimpurity distances. This phenomenon is a direct consequence of the helicity (realized, for instance, at edges of a time-reversal invariant topological insulator) and does not take place in usual (nonhelical) Luttinger liquids.

Exploration Technology Developments Program's Radiation Hardened Electronics for Space Environments (RHESE) Project Overview

NASA Technical Reports Server (NTRS)

Keys, Andrew S.; Adams, James H.; Darty, Ronald C.; Patrick, Marshall C.; Johnson, Michael A.; Cressler, John D.

2008-01-01

Primary Objective: 1) A computational tool to accurately predict electronics performance in the presence of space radiation in support of spacecraft design: a) Total dose; b) Single Event Effects; and c) Mean Time Between Failure. (Developed as successor to CR ME96.) Secondary Objectives: 2) To provide a detailed description of the natural radiation environment in support of radiation health and instrument design: a) In deep space; b) Inside the magnetosphere; and c) Behind shielding.

Ion charge state distribution effects on elastic X-ray Thomson scattering

NASA Astrophysics Data System (ADS)

Iglesias, Carlos A.

2018-03-01

Analytic models commonly applied in elastic X-ray Thomson scattering cross-section calculations are used to generate results from a discrete ion charge distribution and an average charge description. Comparisons show that interchanging the order of the averaging procedure can appreciably alter the cross-section, especially for plasmas with partially filled K-shell bound electrons. In addition, two common approximations to describe the free electron density around an ion are shown to yield significantly different elastic X-ray Thomson scattering cross-sections.

Redesign of Library Workflows: Experimental Models for Electronic Resource Description.

ERIC Educational Resources Information Center

Calhoun, Karen

This paper explores the potential for and progress of a gradual transition from a highly centralized model for cataloging to an iterative, collaborative, and broadly distributed model for electronic resource description. The purpose is to alert library managers to some experiments underway and to help them conceptualize new methods for defining,…

An Electronic Finding Aid Using Extensible Markup Language (XML) and Encoded Archival Description (EAD).

ERIC Educational Resources Information Center

Chang, May

2000-01-01

Describes the development of electronic finding aids for archives at the University of Illinois, Urbana-Champaign that used XML (extensible markup language) and EAD (encoded archival description) to enable more flexible information management and retrieval than using MARC or a relational database management system. EAD template is appended.…

Safety leadership in the teaching laboratories of electrical and electronic engineering departments at Taiwanese Universities.

PubMed

Wu, Tsung-Chih

2008-01-01

Safety has always been one of the principal goals in teaching laboratories. Laboratories cannot serve their educational purpose when accidents occur. The leadership of department heads has a major impact on laboratory safety, so this study discusses the factors affecting safety leadership in teaching laboratories. This study uses a mail survey to explore the perceived safety leadership in electrical and electronic engineering departments at Taiwanese universities. An exploratory factor analysis shows that there are three main components of safety leadership, as measured on a safety leadership scale: safety controlling, safety coaching, and safety caring. The descriptive statistics also reveals that among faculty, the perception of department heads' safety leadership is in general positive. A two-way MANOVA shows that there are interaction effects on safety leadership between university size and instructor age; there are also interaction effects between presence of a safety committee and faculty gender and faculty age. It is therefore necessary to assess organizational factors when determining whether individual factors are the cause of differing perceptions among faculty members. The author also presents advice on improving safety leadership for department heads at small universities and at universities without safety committees.

Seebeck coefficient of one electron

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

Durrani, Zahid A. K., E-mail: z.durrani@imperial.ac.uk

2014-03-07

The Seebeck coefficient of one electron, driven thermally into a semiconductor single-electron box, is investigated theoretically. With a finite temperature difference ΔT between the source and charging island, a single electron can charge the island in equilibrium, directly generating a Seebeck effect. Seebeck coefficients for small and finite ΔT are calculated and a thermally driven Coulomb staircase is predicted. Single-electron Seebeck oscillations occur with increasing ΔT, as one electron at a time charges the box. A method is proposed for experimental verification of these effects.

Access to electronic health knowledge in five countries in Africa: a descriptive study.

PubMed

Smith, Helen; Bukirwa, Hasifa; Mukasa, Oscar; Snell, Paul; Adeh-Nsoh, Sylvester; Mbuyita, Selemani; Honorati, Masanja; Orji, Bright; Garner, Paul

2007-05-17

Access to medical literature in developing countries is helped by open access publishing and initiatives to allow free access to subscription only journals. The effectiveness of these initiatives in Africa has not been assessed. This study describes awareness, reported use and factors influencing use of on-line medical literature via free access initiatives. Descriptive study in four teaching hospitals in Cameroon, Nigeria, Tanzania and Uganda plus one externally funded research institution in The Gambia. Survey with postgraduate doctors and research scientists to determine Internet access patterns, reported awareness of on-line medical information and free access initiatives; semi structured interviews with a sub-sample of survey participants to explore factors influencing use. In the four African teaching hospitals, 70% of the 305 postgraduate doctors reported textbooks as their main source of information; 66% had used the Internet for health information in the last week. In two hospitals, Internet cafés were the main Internet access point. For researchers at the externally-funded research institution, electronic resources were their main source, and almost all had used the Internet in the last week. Across all 333 respondents, 90% had heard of PubMed, 78% of BMJ on line, 49% the Cochrane Library, 47% HINARI, and 19% BioMedCentral. HINARI use correlates with accessing the Internet on computers located in institutions. Qualitative data suggested there are difficulties logging into HINARI and that sometimes it is librarians that limit access to passwords. Text books remain an important resource for postgraduate doctors in training. Internet use is common, but awareness of free-access initiatives is limited. HINARI and other initiatives could be more effective with strong institutional endorsement and management to promote and ensure access.

Importance of σ Bonding Electrons for the Accurate Description of Electron Correlation in Graphene.

PubMed

Zheng, Huihuo; Gan, Yu; Abbamonte, Peter; Wagner, Lucas K

2017-10-20

Electron correlation in graphene is unique because of the interplay between the Dirac cone dispersion of π electrons and long-range Coulomb interaction. Because of the zero density of states at Fermi level, the random phase approximation predicts no metallic screening at long distance and low energy, so one might expect that graphene should be a poorly screened system. However, empirically graphene is a weakly interacting semimetal, which leads to the question of how electron correlations take place in graphene at different length scales. We address this question by computing the equal time and dynamic structure factor S(q) and S(q,ω) of freestanding graphene using ab initio fixed-node diffusion Monte Carlo simulations and the random phase approximation. We find that the σ electrons contribute strongly to S(q,ω) for relevant experimental values of ω even at distances up to around 80 Å. These findings illustrate how the emergent physics from underlying Coulomb interactions results in the observed weakly correlated semimetal.

On the inapplicability of electron-hopping models for the organic semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)

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

Gajdos, Fruzsina; Oberhofer, Harald; Dupuis, Michel

2013-03-21

Phenyl-C61-butyric Acid Methyl Ester (PCBM) is one of the most popular semiconductors in organic photovoltaic cells, but the electron transport mechanism in the microcrystalline domains of this material as well as its preferred packing structure remains unclear. Here we use density functional theory to calculate electronic coupling matrix elements, reorganization energies and activation energies for available experimental and model crystal structures. We find that the picture of an excess electron hopping from one fullerene to another does not apply for any of the crystalline phases, rendering traditional rate equations inappropriate. We also find that the cohesive energy increases in themore » order body-centred-cubic < hexagonal < simple cubic < monoclinic < triclinic, independently on the type of dispersion correction used. Our results indicate that the electron-ion dynamics needs to be solved explicitly in order to obtain a realistic description of charge transfer in this material. M.D. was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences and Biosciences. PNNL is a multiprogram national laboratory operated for DOE by Battelle.« less

A screened independent atom model for the description of ion collisions from atomic and molecular clusters

NASA Astrophysics Data System (ADS)

Lüdde, Hans Jürgen; Horbatsch, Marko; Kirchner, Tom

2018-05-01

We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical interpretation of the cluster cross section as an effective area composed of overlapping circular disks that are representative of the atomic contributions. The latter are calculated using a time-dependent density-functional-theory-based single-particle description with accurate exchange-only ground-state potentials. We find that the net capture and ionization cross sections in p-X n collisions are proportional to n α with 2/3 ≤ α ≤ 1. For capture from water clusters at 100 keV impact energy α is close to one, which is substantially different from the value α = 2/3 predicted by a previous theoretical work based on the simplest-level electron nuclear dynamics method. For ionization at 100 keV and for capture at lower energies we find smaller α values than for capture at 100 keV. This can be understood by considering the magnitude of the atomic cross sections and the resulting overlaps of the circular disks that make up the cluster cross section in our model. Results for neon and carbon clusters confirm these trends. Simple parametrizations are found which fit the cross sections remarkably well and suggest that they depend on the relevant bond lengths.

Is hydroxychloroquine effective in treating primary Sjogren's syndrome: a systematic review and meta-analysis.

PubMed

Wang, Shi-Qin; Zhang, Li-Wei; Wei, Pan; Hua, Hong

2017-05-12

To systematically review and assess the efficacy and safety of hydroxychloroquine (HCQ) for treating primary Sjogren's syndrome (pSS). Five electronic databases (Pubmed, EMBASE, Web of science, Ovid, Cochrane Library) were searched for randomized controlled trials and retrospective or prospective studies published in English that reported the effect of HCQ on pSS. The subjective symptoms (sicca symptoms, fatigue and pain) and the objective indexes (erythrocyte sedimentation rate and Schirmer test) were assessed as main outcome measures. A meta-analysis and descriptive study on the efficacy and safety of HCQ were conducted. The estimate of the effect of HCQ treatment was expressed as a proportion together with 95% confidence interval, and plotted on a forest plot. Four trials with totals of 215 SS patients, including two randomized controlled trials, one double blind crossover trial and one retrospective open-label study, were analyzed in this review. For dry mouth and dry eyes, the effectiveness of HCQ treatment was essentially the same as placebo treatment. For fatigue, the effectiveness of HCQ was lower than placebo. The efficacy of HCQ in treating pain associated with pSS was superior to that of the placebo. There was no significant difference between HCQ-treated groups and controls in terms of Schirmer test results, but HCQ could reduce the erythrocyte sedimentation rate compare with placebo. A descriptive safety assessment showed that gastrointestinal adverse effects were the most common adverse effects associated with HCQ. This systematic review showed that there is no significant difference between HCQ and placebo in the treatment of dry mouth and dry eye in pSS. Well-designed, randomized, controlled trials are needed to provide higher-quality evidence to confirm our findings, and future studies should focus on some other index or extraglandular measures, such as cutaneous manifestations, to further explore the therapeutic effect of HCQ in pSS.

The Longitudinal Associations between Perceived Descriptive Peer Norms and Eating and Drinking Behavior: An Initial Examination in Young Adults

PubMed Central

Jones, Andrew; Robinson, Eric

2017-01-01

Experimental and cross-sectional studies indicate that perceptions of the eating and drinking behavior of one's peers (perceived descriptive peer norms) are associated with the types, frequency and quantity of food, and beverages a person chooses to consume. At present, we know very little about the longitudinal association between perceived descriptive peer norms and future eating or drinking behavior. In this study, we examined whether perceived descriptive peer norms for different food/beverage types predicted frequency of consumption of food/beverages in university students. Three hundred and forty participants completed measures at baseline and follow-up for frequency of consumption of cakes/pastries, sugar containing beverages, and alcoholic beverages, as well as measures of perceived descriptive peer norms at both time points. Perceived descriptive peer norms predicted consumption of pastries/cakes at follow up when controlling for changes in these perceptions over time; believing that one's peers frequently consumed cakes/pastries was associated with an increased frequency of consumption over time, although the magnitude of this effect was small. There was no significant association between perceived descriptive peer norms and changes in frequency of consumption of sugar containing beverages or alcohol over time. In the present longitudinal study of young adults, beliefs about how often one's peers eat or drink specific food and beverages types had limited effect on future eating and drinking behavior. PMID:28167922

Physical Processes and Applications of the Monte Carlo Radiative Energy Deposition (MRED) Code

NASA Astrophysics Data System (ADS)

Reed, Robert A.; Weller, Robert A.; Mendenhall, Marcus H.; Fleetwood, Daniel M.; Warren, Kevin M.; Sierawski, Brian D.; King, Michael P.; Schrimpf, Ronald D.; Auden, Elizabeth C.

2015-08-01

MRED is a Python-language scriptable computer application that simulates radiation transport. It is the computational engine for the on-line tool CRÈME-MC. MRED is based on c++ code from Geant4 with additional Fortran components to simulate electron transport and nuclear reactions with high precision. We provide a detailed description of the structure of MRED and the implementation of the simulation of physical processes used to simulate radiation effects in electronic devices and circuits. Extensive discussion and references are provided that illustrate the validation of models used to implement specific simulations of relevant physical processes. Several applications of MRED are summarized that demonstrate its ability to predict and describe basic physical phenomena associated with irradiation of electronic circuits and devices. These include effects from single particle radiation (including both direct ionization and indirect ionization effects), dose enhancement effects, and displacement damage effects. MRED simulations have also helped to identify new single event upset mechanisms not previously observed by experiment, but since confirmed, including upsets due to muons and energetic electrons.

Self-consistent linear response for the spin-orbit interaction related properties

NASA Astrophysics Data System (ADS)

Solovyev, I. V.

2014-07-01

In many cases, the relativistic spin-orbit (SO) interaction can be regarded as a small perturbation to the electronic structure of solids and treated using regular perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron system and produce some additional contributions to the perturbation theory expansion, which arise from the electron-electron interactions in the same order of the SO coupling. In electronic structure calculations, it may even lead to the necessity of abandoning the perturbation theory and returning to the original self-consistent solution of Kohn-Sham-like equations with the effective potential v̂, incorporating simultaneously the effects of the electron-electron interactions and the SO coupling, even though the latter is small. In this work, we present the theory of self-consistent linear response (SCLR), which allows us to get rid of numerical self-consistency and formulate the last step fully analytically in the first order of the SO coupling. This strategy is applied to the unrestricted Hartree-Fock solution of an effective Hubbard-type model, derived from the first-principles electronic structure calculations in the basis of Wannier functions for the magnetically active states. We show that by using v̂, obtained in SCLR, one can successfully reproduce results of ordinary self-consistent calculations for the orbital magnetization and other properties, which emerge in the first order of the SO coupling. Particularly, SCLR appears to be an extremely useful approach for calculations of antisymmetric Dzyaloshinskii-Moriya (DM) interactions based on the magnetic force theorem, where only by using the total perturbation one can make a reliable estimate for the DM parameters. Furthermore, due to the powerful 2n+1 theorem, the SCLR theory allows us to obtain the total energy change up to the third order of the SO coupling, which can be used in calculations of magnetic anisotropy of compounds with low crystal symmetry. The fruitfulness of this approach for the analysis of complex magnetic structures is illustrated in a number of examples, including the quantitative description of the spin canting in YTiO3 and LaMnO3, formation of the spin-spiral order in BiFeO3, and the magnetic inversion symmetry breaking in BiMnO3, which gives rise to both ferroelectric activity and DM interactions, responsible for the ferromagnetism. In all these cases, the use of SCLR tremendously reduces the computational efforts related to the search for noncollinear magnetic structures in the ground state.

Microscopic theory for coupled atomistic magnetization and lattice dynamics

NASA Astrophysics Data System (ADS)

Fransson, J.; Thonig, D.; Bessarab, P. F.; Bhattacharjee, S.; Hellsvik, J.; Nordström, L.

2017-12-01

A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known interatomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double-antiferromagnetic materials, as well as charge density waves induced by a nonuniform spin structure, are given. In the final parts, coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and a damped driven mechanical oscillator for the ionic motion. It is important to notice, however, that these equations comprise contributions that couple these descriptions into one unified formulation. Finally, Kubo-like expressions for the discussed exchanges in terms of integrals over the electronic structure and, moreover, analogous expressions for the damping within and between the subsystems are provided. The proposed formalism and types of couplings enable a step forward in the microscopic first principles modeling of coupled spin and lattice quantities in a consistent format.

JSC earth resources data analysis capabilities available to EOD revision B

NASA Technical Reports Server (NTRS)

1974-01-01

A list and summary description of all Johnson Space Center electronic laboratory and photographic laboratory capabilities available to earth resources division personnel for processing earth resources data are provided. The electronic capabilities pertain to those facilities and systems that use electronic and/or photographic products as output. The photographic capabilities pertain to equipment that uses photographic images as input and electronic and/or table summarizes processing steps. A general hardware description is presented for each of the data processing systems, and the titles of computer programs are used to identify the capabilities and data flow.

Effect of chromium doping on the correlated electronic structure of V2O3

NASA Astrophysics Data System (ADS)

Grieger, Daniel; Lechermann, Frank

2014-09-01

The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. An explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Introducing chromium's additional electron to the system is shown to modify the overall many-body electronic structure substantially. Chromium doping increases electronic correlations which in addition induce charge transfers between Cr and the remaining V ions. Thereby the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.

Superconducting Polarons and Bipolarons

NASA Astrophysics Data System (ADS)

Alexandrov, A. S.

The seminal work by Bardeen, Cooper and Schrieffer (BCS) extended further by Eliashberg to the intermediate coupling regime solved one of the major scientific problems of Condensed Matter Physics in the last century. The BCS theory provides qualitative and in many cases quantitative descriptions of low-temperature superconducting metals and their alloys, and some novel high-temperature superconductors like magnesium diboride. The theory has been extended by us to the strong-coupling regime where carriers are small lattice polarons and bipolarons. Here I review the multi-polaron strong-coupling theory of superconductivity. Attractive electron correlations, prerequisite to any superconductivity, are caused by an almost unretarded electron-phonon (e-ph) interaction sufficient to overcome the direct Coulomb repulsion in this regime. Low energy physics is that of small polarons and bipolarons, which are real-space electron (hole) pairs dressed by phonons. They are itinerant quasiparticles existing in the Bloch states attemperatures below the characteristic phonon frequency. Since there is almost no retardation (i.e. no Tolmachev-Morel-Anderson logarithm) reducing the Coulomb repulsion, e-ph interactions should be relatively strong to overcome the direct Coulomb repulsion, so carriers mustbe polaronic to form pairs in novel superconductors. I identify the long-range Fröhlich electron-phonon interaction as the most essential for pairing in superconducting cuprates. A number of key observations have been predicted or explained with polarons and bipolarons including unusual isotope effects and upper critical fields, normal state (pseudo)gaps and kinetic properties, normal state diamagnetism, and giant proximity effects. These and many other observations provide strong evidence for a novel state of electronic matter in layered cuprates, which is a charged Bose-liquid of small mobile bipolarons.

'Soft' amplifier circuits based on field-effect ionic transistors.

PubMed

Boon, Niels; Olvera de la Cruz, Monica

2015-06-28

Soft materials can be used as the building blocks for electronic devices with extraordinary properties. We introduce a theoretical model for a field-effect transistor in which ions are the gated species instead of electrons. Our model incorporates readily-available soft materials, such as conductive porous membranes and polymer-electrolytes to represent a device that regulates ion currents and can be integrated as a component in larger circuits. By means of Nernst-Planck numerical simulations as well as an analytical description of the steady-state current we find that the responses of the system to various input voltages can be categorized into ohmic, sub-threshold, and active modes. This is fully analogous to what is known for the electronic field-effect transistor (FET). Pivotal FET properties such as the threshold voltage and the transconductance crucially depend on the half-cell redox potentials of the source and drain electrodes as well as on the polyelectrolyte charge density and the gate material work function. We confirm the analogy with the electronic FETs through numerical simulations of elementary amplifier circuits in which we successfully substitute the electronic transistor by an ionic transistor.

Energy Weighted Angular Correlations Between Hadrons Produced in Electron-Positron Annihilation.

NASA Astrophysics Data System (ADS)

Strharsky, Roger Joseph

Electron-positron annihilation at large center of mass energy produces many hadronic particles. Experimentalists then measure the energies of these particles in calorimeters. This study investigated correlations between the angular locations of one or two such calorimeters and the angular orientation of the electron beam in the laboratory frame of reference. The calculation of these correlations includes weighting by the fraction of the total center of mass energy which the calorimeter measures. Starting with the assumption that the reaction proceeeds through the intermediate production of a single quark/anti-quark pair, a simple statistical model was developed to provide a phenomenological description of the distribution of final state hadrons. The model distributions were then used to calculate the one- and two-calorimeter correlation functions. Results of these calculations were compared with available data and several predictions were made for those quantities which had not yet been measured. Failure of the model to reproduce all of the data was discussed in terms of quantum chromodynamics, a fundamental theory which includes quark interactions.

Cluster molecular orbital description of the electronic structures of mixed-valence iron oxides and silicates

USGS Publications Warehouse

Sherman, David M.

1986-01-01

A molecular orbital description, based on spin-unrestricted X??-scattered wave calculations, is given for the electronic structures of mixed valence iron oxides and silicates. The cluster calculations show that electron hopping and optical intervalence charge-transger result from weak FeFe bonding across shared edges of FeO6 coordination polyhedra. In agreement with Zener's double exchange model, FeFe bonding is found to stabilize ferromagnetic coupling between Fe2+ and Fe3+ cations. ?? 1986.

Order in dense hydrogen at low temperatures

PubMed Central

Edwards, B.; Ashcroft, N. W.

2004-01-01

By increase in density, impelled by pressure, the electronic energy bands in dense hydrogen attain significant widths. Nevertheless, arguments can be advanced suggesting that a physically consistent description of the general consequences of this electronic structure can still be constructed from interacting but state-dependent multipoles. These reflect, in fact self-consistently, a disorder-induced localization of electron states partially manifesting the effects of proton dynamics; they retain very considerable spatial inhomogeneity (as they certainly do in the molecular limit). This description, which is valid provided that an overall energy gap has not closed, leads at a mean-field level to the expected quadrupolar coupling, but also for certain structures to the eventual emergence of dipolar terms and their coupling when a state of broken charge symmetry is developed. A simple Hamiltonian incorporating these basic features then leads to a high-density, low-temperature phase diagram that appears to be in substantial agreement with experiment. In particular, it accounts for the fact that whereas the phase I–II phase boundary has a significant isotope dependence, the phase II–III boundary has very little. PMID:15028839

Photodissociation of the CH3O and CH3S radical molecules: An ab initio electronic structure study

PubMed Central

Bouallagui, A.; Zanchet, A.; Yazidi, O.; Jaïdane, N.; Bañares, L.; Senent, M.L.; García-Vela, A.

2018-01-01

The electronic states and the spin-orbit couplings between them involved in the photodissociation process of the radical molecules CH3X, CH3X → CH3 + X(X = O, S), taking place after the Ā(2A1) ← X̄(2E) transition, have been investigated using highly correlated ab initio techniques. A two-dimensional representation of both the potential-energy surfaces (PESs) and the couplings is generated. This description includes the C-X dissociative mode and the CH3 umbrella mode. Spin-orbit effects are found to play a relevant role on the shape of the excited state potential-energy surfaces, particularly in the CH3S case where the spin-orbit couplings are more than twice more intense than in CH3O. The potential surfaces and couplings reported here for the present set of electronic states allow for the first complete description of the above photodissociation process. The different photodissociation mechanisms are analyzed and discussed in the light of the results obtained. PMID:29143005

Implications of the effective one-component analysis of pair correlations in colloidal fluids with polydispersity

NASA Astrophysics Data System (ADS)

Pond, Mark J.; Errington, Jeffrey R.; Truskett, Thomas M.

2011-09-01

Partial pair-correlation functions of colloidal suspensions with continuous polydispersity can be challenging to characterize from optical microscopy or computer simulation data due to inadequate sampling. As a result, it is common to adopt an effective one-component description of the structure that ignores the differences between particle types. Unfortunately, whether this kind of simplified description preserves or averages out information important for understanding the behavior of the fluid depends on the degree of polydispersity and can be difficult to assess, especially when the corresponding multicomponent description of the pair correlations is unavailable for comparison. Here, we present a computer simulation study that examines the implications of adopting an effective one-component structural description of a polydisperse fluid. The square-well model that we investigate mimics key aspects of the experimental behavior of suspended colloids with short-range, polymer-mediated attractions. To characterize the partial pair-correlation functions and thermodynamic excess entropy of this system, we introduce a Monte Carlo sampling strategy appropriate for fluids with a large number of pseudo-components. The data from our simulations at high particle concentrations, as well as exact theoretical results for dilute systems, show how qualitatively different trends between structural order and particle attractions emerge from the multicomponent and effective one-component treatments, even with systems characterized by moderate polydispersity. We examine consequences of these differences for excess-entropy based scalings of shear viscosity, and we discuss how use of the multicomponent treatment reveals similarities between the corresponding dynamic scaling behaviors of attractive colloids and liquid water that the effective one-component analysis does not capture.

Time-dependent spin-density-functional-theory description of He+-He collisions

NASA Astrophysics Data System (ADS)

Baxter, Matthew; Kirchner, Tom; Engel, Eberhard

2017-09-01

Theoretical total cross-section results for all ionization and capture processes in the He+-He collision system are presented in the approximate impact energy range of 10-1000 keV/amu. Calculations were performed within the framework of time-dependent spin-density functional theory. The Krieger-Li-Iafrate approximation was used to determine an accurate exchange-correlation potential in the exchange-only limit. The results of two models, one where electron translation factors in the orbitals used to calculate the potential are ignored and another where partial electron translation factors are included, are compared with available experimental data as well as a selection of previous theoretical calculations.

Theoretical investigation of gas-surface interactions

NASA Technical Reports Server (NTRS)

Lee, Timothy J.

1989-01-01

Four reprints are presented from four projects which are to be published in a refereed journal. Two are of interest to us and are presented herein. One is a description of a very detailed theoretical study of four anionic hydrogen bonded complexes. The other is a detailed study of the first generally reliable diagnostic for determining the quality of results that may be expected from single reference based electron correlation methods.

Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy.

PubMed

McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S; Reimers, Jeffrey R

2015-10-14

Entanglement is sometimes regarded as the quintessential measure of the quantum nature of a system and its significance for the understanding of coupled electronic and vibrational motions in molecules has been conjectured. Previously, we considered the entanglement developed in a spatially localized diabatic basis representation of the electronic states, considering design rules for qubits in a low-temperature chemical quantum computer. We extend this to consider the entanglement developed during high-energy processes. We also consider the entanglement developed using adiabatic electronic basis, providing a novel way for interpreting effects of the breakdown of the Born-Oppenheimer (BO) approximation. We consider: (i) BO entanglement in the ground-state wavefunction relevant to equilibrium thermodynamics, (ii) BO entanglement associated with low-energy wavefunctions relevant to infrared and tunneling spectroscopies, (iii) BO entanglement in high-energy eigenfunctions relevant to chemical reaction processes, and (iv) BO entanglement developed during reactive wavepacket dynamics. A two-state single-mode diabatic model descriptive of a wide range of chemical phenomena is used for this purpose. The entanglement developed by BO breakdown correlates simply with the diameter of the cusp introduced by the BO approximation, and a hierarchy appears between the various BO-breakdown correction terms, with the first-derivative correction being more important than the second-derivative correction which is more important than the diagonal correction. This simplicity is in contrast to the complexity of BO-breakdown effects on thermodynamic, spectroscopic, and kinetic properties. Further, processes poorly treated at the BO level that appear adequately treated using the Born-Huang adiabatic approximation are found to have properties that can only be described using a non-adiabatic description. For the entanglement developed between diabatic electronic states and the nuclear motion, qualitatively differently behavior is found compared to traditional properties of the density matrix and hence entanglement provides new information about system properties. For chemical reactions, this type of entanglement simply builds up as the transition-state region is crossed. It is robust to small changes in parameter values and is therefore more attractive for making quantum qubits than is the related fragile ground-state entanglement, provided that coherent motion at the transition state can be sustained.

Nuclear spin relaxation in ligands outside of the first coordination sphere in a gadolinium (III) complex: Effects of intermolecular forces

NASA Astrophysics Data System (ADS)

Kruk, Danuta; Kowalewski, Jozef

2002-07-01

This article describes paramagnetic relaxation enhancement (PRE) in systems with high electron spin, S, where there is molecular interaction between a paramagnetic ion and a ligand outside of the first coordination sphere. The new feature of our treatment is an improved handling of the electron-spin relaxation, making use of the Redfield theory. Following a common approach, a well-defined second coordination sphere is assumed, and the PRE contribution from these more distant and shorter-lived ligands is treated in a way similar to that used for the first coordination sphere. This model is called "ordered second sphere," OSS. In addition, we develop here a formalism similar to that of Hwang and Freed [J. Chem. Phys. 63, 4017 (1975)], but accounting for the electron-spin relaxation effects. We denote this formalism "diffuse second sphere," DSS. The description of the dynamics of the intermolecular dipole-dipole interaction is based on the Smoluchowski equation, with a potential of mean force related to the radial distribution function. We have used a finite-difference method to calculate numerically a correlation function for translational motion, taking into account the intermolecular forces leading to an arbitrary radial distribution of the ligand protons. The OSS and DSS models, including the Redfield description of the electron-spin relaxation, were used to interpret the PRE in an aqueous solution of a slowly rotating gadolinium (III) complex (S=7/2) bound to a protein.

Variations in structures, processes and outcomes of community mental health teams for older people: a systematic review of the literature.

PubMed

Abendstern, M; Harrington, V; Brand, C; Tucker, S; Wilberforce, M; Challis, D

2012-01-01

In the UK and elsewhere, specialist community mental health teams (CMHTs) are central to the provision of comprehensive services for older people with mental ill health. Recent guidance documents suggest a core set of attributes that such teams should encompass. This article reports on a systematic literature review undertaken to collate existing evidence regarding the structures and processes of CMHTs for older people and to evaluate evidence linking approaches to effectiveness. Relevant publications were identified via systematic searches, both electronic and manual. Searches were limited to the UK for descriptions of organisation and practice but included international literature where comparisons between different CMHT arrangements were evaluated. Empirical, peer-reviewed studies from 1989 onward were included, extended to non peer-reviewed nationally or regionally representative reports, published after 1998, for the descriptive element. Forty-five studies met inclusion criteria of which seven provided comparative outcome data. All but one were UK based. The most robust evidence related to research conducted in exemplar teams. Limited evidence was found regarding the effectiveness of many of the core attributes recommended in policy directives although their presence was reported in much of the literature. The contrast between presentation and evaluation of attributes is stark. Whilst some gaps can be filled from related fields, further research is required that moves beyond description to evaluation of the impact of team design on service user outcomes in order to inform future policy directives and practice guidance. A framework for an evidence-based model of CMHTs for older people is provided.

The awareness and attitudes of students of one indian dental school toward information technology and its use to improve patient care.

PubMed

Jathanna, Vinod R; Jathanna, Ramya V; Jathanna, Roopalekha

2014-01-01

Many obstacles need to be overcome if digital and electronic technologies are to be fully integrated in the operation of dental clinics in some countries. These obstacles may be physical, technical, or psychosocial barriers in the form of perceptions and attitudes related to software incompatibilities, patient privacy, and interference with the patient-practitioner relationship. The objectives of the study are to assess the perceptions of Indian dental students of one school toward the usefulness of digital technologies in improving dental practice; their willingness to use digital and electronic technologies; the perceived obstacles to the use of digital and electronic technologies in dental care setups; and their attitudes toward Internet privacy issues. The study population consisted of 186 final year undergraduate dental students from the A. B. Shetty Memorial institute of Dental Sciences, Rajiv Gandhi University of Health Sciences, Mangalore, India. Survey data were analyzed descriptively . Most students indicated that information technology enhances patient satisfaction, the quality of dental record, diagnosis, treatment planning, and doctor-doctor communication. Cost of equipment and need for technical training were regarded as major obstacles by substantial proportions of respondents. Most dental students at our school feel that the information technology will support their decision making in diagnoses and devising effective treatment plans, which in turn increase patient satisfaction and quality of care. Students also perceived that lack of technical knowledge and the high cost of implementation are major barriers to developing information technology in India.

Deformed Calogero-Sutherland model and fractional quantum Hall effect

NASA Astrophysics Data System (ADS)

Atai, Farrokh; Langmann, Edwin

2017-01-01

The deformed Calogero-Sutherland (CS) model is a quantum integrable system with arbitrary numbers of two types of particles and reducing to the standard CS model in special cases. We show that a known collective field description of the CS model, which is based on conformal field theory (CFT), is actually a collective field description of the deformed CS model. This provides a natural application of the deformed CS model in Wen's effective field theory of the fractional quantum Hall effect (FQHE), with the two kinds of particles corresponding to electrons and quasi-hole excitations. In particular, we use known mathematical results about super-Jack polynomials to obtain simple explicit formulas for the orthonormal CFT basis proposed by van Elburg and Schoutens in the context of the FQHE.

On the correct implementation of Fermi-Dirac statistics and electron trapping in nonlinear electrostatic plane wave propagation in collisionless plasmas

NASA Astrophysics Data System (ADS)

Schamel, Hans; Eliasson, Bengt

2016-05-01

Quantum statistics and electron trapping have a decisive influence on the propagation characteristics of coherent stationary electrostatic waves. The description of these strictly nonlinear structures, which are of electron hole type and violate linear Vlasov theory due to the particle trapping at any excitation amplitude, is obtained by a correct reduction of the three-dimensional Fermi-Dirac distribution function to one dimension and by a proper incorporation of trapping. For small but finite amplitudes, the holes become of cnoidal wave type and the electron density is shown to be described by a ϕ ( x ) 1 / 2 rather than a ϕ ( x ) expansion, where ϕ ( x ) is the electrostatic potential. The general coefficients are presented for a degenerate plasma as well as the quantum statistical analogue to these steady state coherent structures, including the shape of ϕ ( x ) and the nonlinear dispersion relation, which describes their phase velocity.

David Shoenberg and the beauty of quantum oscillations

NASA Astrophysics Data System (ADS)

Pudalov, V. M.

2011-01-01

The quantum oscillation effect was discovered in Leiden in 1930, by W. J. de Haas and P. M. van Alphen when measuring magnetization, and by L. W. Shubnikov and de Haas when measuring magnetoresistance. Studying single crystals of bismuth, they observed oscillatory variations in the magnetization and magnetoresistance with magnetic field. Shoenberg, whose first research in Cambridge had been on bismuth, found that much stronger oscillations are observed when a bismuth sample is cooled to liquid helium temperature rather than liquid hydrogen, which had been used by de Haas. In 1938 Shoenberg went from Cambridge to Moscow to study these oscillations at Kapitza's Institute where liquid helium was available at that time. In 1947, J. Marcus observed similar oscillations in zinc and that persuaded Schoenberg to return to this research. After that, the dHvA effect became one of his main research topics. In particular, he developed techniques for quantitative measurement of this effect in many metals. A theoretical explanation of quantum oscillations was given by L. Onsager in 1952, and an analytical quantitative theory by I. M. Lifshitz and A. M. Kosevich in 1955. These theoretical advances seemed to provide a comprehensive description of the effect. Since then, quantum oscillations have been widely used as a tool for measuring Fermi surface extremal cross-sections and all-angle electron scattering times. In his pioneering experiments of the 1960's, Shoenberg revealed the richness and deep essence of the quantum oscillation effect and showed how the beauty of the effect is disclosed under nonlinear conditions imposed by interactions in the system under study. It was quite surprising that "magnetic interaction" conditions could cause the apparently weak quantum oscillation effect to have such strong consequences as breaking the sample into magnetic (now called "Shoenberg") domains and forming an inhomogeneous magnetic state. With his contributions to the field of quantum oscillations and superconductivity, Shoenberg is undoubtedly one of the 20th century's foremost scientists. We describe experiments to determine the quantitative parameters of electron-electron interactions in line with Shoenberg's idea that quasiparticle interaction parameters can be found by analyzing quantum oscillations as modified by interactions.

A comparative study of single-temperature and two-temperature accretion flows around black holes

NASA Astrophysics Data System (ADS)

Dihingia, Indu Kalpa; Das, Santabrata; Mandal, Samir

2018-02-01

We study the properties of sub-Keplerian accretion disk around a stationary black hole, considering bremsstrahlung, synchrotron and Comptonization of synchrotron photons as radiative cooling mechanisms active in the disk. We obtain the solutions of two-temperature global accretion flow (TTAF) and compare it with the results obtained from single-temperature (STAF) model. We observe that flow properties, in particular, the radial profile of electron and ion temperatures differ noticeably in the adopted models for flows with identical boundary conditions fixed at the outer edge of the disk. Since the electron temperature is one of the key factors to regulate the radiative processes, we argue that physically motivated description of electron temperature needs to be considered in studying the astrophysical phenomena around black holes.

Review of the Theoretical Description of Time-Resolved Angle-Resolved Photoemission Spectroscopy in Electron-Phonon Mediated Superconductors

DOE PAGES

Kemper, A. F.; Sentef, M. A.; Moritz, B.; ...

2017-07-13

Here. we review recent work on the theory for pump/probe photoemission spectroscopy of electron-phonon mediated superconductors in both the normal and the superconducting states. We describe the formal developments that allow one to solve the Migdal-Eliashberg theory in nonequilibrium for an ultrashort laser pumping field, and explore the solutions which illustrate the relaxation as energy is transferred from electrons to phonons. We also focus on exact results emanating from sum rules and approximate numerical results which describe rules of thumb for relaxation processes. Additionally, in the superconducting state, we describe how Anderson-Higgs oscillations can be excited due to the nonlinearmore » coupling with the electric field and describe mechanisms where pumping the system enhances superconductivity.« less

Review of the Theoretical Description of Time-Resolved Angle-Resolved Photoemission Spectroscopy in Electron-Phonon Mediated Superconductors

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

Kemper, A. F.; Sentef, M. A.; Moritz, B.

Here. we review recent work on the theory for pump/probe photoemission spectroscopy of electron-phonon mediated superconductors in both the normal and the superconducting states. We describe the formal developments that allow one to solve the Migdal-Eliashberg theory in nonequilibrium for an ultrashort laser pumping field, and explore the solutions which illustrate the relaxation as energy is transferred from electrons to phonons. We also focus on exact results emanating from sum rules and approximate numerical results which describe rules of thumb for relaxation processes. Additionally, in the superconducting state, we describe how Anderson-Higgs oscillations can be excited due to the nonlinearmore » coupling with the electric field and describe mechanisms where pumping the system enhances superconductivity.« less

Electron Technology: ELTE 2016

NASA Astrophysics Data System (ADS)

Pisarkiewicz, Tadeusz; Kucewicz, Wojciech

2016-12-01

In this paper we present a review of research results and technical accomplishments presented by researchers from technical universities, governmental institutes and research companies during the XIIth Scientific Conference Electron Technology, ELTE 2016. This review is based on materials presented at four topical conference sessions: Microelectronics and Nanoelectronics, Photonics, Materials and Technologies, and Microsystems and also on materials presented by invited speakers at two dedicated sessions. Oral sessions were accompanied by the poster sessions. In effect about 50 papers gathered in this volume reflect the topics discussed at the Conference. A short description of technological and measurement possibilities in the laboratories of Academic Centre for Materials and Nanotechnology and also in the Department of Electronics of the Faculty of Computer Science, Electronics and Telecommunications AGH UST are given.

Transition-matrix theory for two-photon ionization of rare-gas atoms and isoelectronic ions with application to argon

NASA Astrophysics Data System (ADS)

Starace, Anthony F.; Jiang, Tsin-Fu

1987-08-01

A transition-matrix theory for two-photon ionization processes in rare-gas atoms or isoelectronic ions is presented. Uncoupled ordinary differential equations are obtained for the radial functions needed to calculate the two-photon transition amplitude. The implications of these equations are discussed in detail. In particular, the role of correlations involving virtually excited electron pairs, which are known to be essential to the description of single-photon processes, is examined for multiphoton ionization processes. Additionally, electron scattering interactions between two electron-hole pairs are introduced into our transition amplitude in the boson approximation since these have been found important in two-photon ionization of xenon by L'Huillier and Wendin [J. Phys. B 20, L37 (1987)]. Application of our theory is made to two-photon ionization of the 3p subshell of argon below the one-photon ionization threshold. Our results are compared to previous calculations of McGuire [Phys. Rev. A 24, 835 (1981)], of Moccia, Rahman, and Rizzo [J. Phys. B 16, 2737 (1983)], and of Pindzola and Kelly [Phys. Rev. A 11, 1543 (1975)]. Results are presented for both circularly and linearly polarized photons. Among our findings are, firstly, that the electron scattering interactions, which have not been included in previous calculations for argon, produce a substantial reduction in the two-photon single-ionization cross section below the one-photon ionization threshold, which is in agreement with findings of L'Huillier and Wendin for xenon. Secondly, we find that de-excitation of virtually excited electron pairs by absorption of a photon is important for describing the interaction of the atom with the photon field, as in the case of single-photon ionization processes, but that further excitation of virtually excited electron pairs by the photon field has completely negligible effects, indicating a major simplification of the theory for higher-order absorption processes.

A study of density effects in plasmas using analytical approximations for the self-consistent potential

NASA Astrophysics Data System (ADS)

Poirier, M.

2015-06-01

Density effects in ionized matter require particular attention since they modify energies, wavefunctions and transition rates with respect to the isolated-ion situation. The approach chosen in this paper is based on the ion-sphere model involving a Thomas-Fermi-like description for free electrons, the bound electrons being described by a full quantum mechanical formalism. This permits to deal with plasmas out of thermal local equilibrium, assuming only a Maxwell distribution for free electrons. For H-like ions, such a theory provides simple and rather accurate analytical approximations for the potential created by free electrons. Emphasis is put on the plasma potential rather than on the electron density, since the energies and wavefunctions depend directly on this potential. Beyond the uniform electron gas model, temperature effects may be analyzed. In the case of H-like ions, this formalism provides analytical perturbative expressions for the energies, wavefunctions and transition rates. Explicit expressions are given in the case of maximum orbital quantum number, and compare satisfactorily with results from a direct integration of the radial Schrödinger equation. Some formulas for lower orbital quantum numbers are also proposed.

TORBEAM 2.0, a paraxial beam tracing code for electron-cyclotron beams in fusion plasmas for extended physics applications

NASA Astrophysics Data System (ADS)

Poli, E.; Bock, A.; Lochbrunner, M.; Maj, O.; Reich, M.; Snicker, A.; Stegmeir, A.; Volpe, F.; Bertelli, N.; Bilato, R.; Conway, G. D.; Farina, D.; Felici, F.; Figini, L.; Fischer, R.; Galperti, C.; Happel, T.; Lin-Liu, Y. R.; Marushchenko, N. B.; Mszanowski, U.; Poli, F. M.; Stober, J.; Westerhof, E.; Zille, R.; Peeters, A. G.; Pereverzev, G. V.

2018-04-01

The paraxial WKB code TORBEAM (Poli, 2001) is widely used for the description of electron-cyclotron waves in fusion plasmas, retaining diffraction effects through the solution of a set of ordinary differential equations. With respect to its original form, the code has undergone significant transformations and extensions, in terms of both the physical model and the spectrum of applications. The code has been rewritten in Fortran 90 and transformed into a library, which can be called from within different (not necessarily Fortran-based) workflows. The models for both absorption and current drive have been extended, including e.g. fully-relativistic calculation of the absorption coefficient, momentum conservation in electron-electron collisions and the contribution of more than one harmonic to current drive. The code can be run also for reflectometry applications, with relativistic corrections for the electron mass. Formulas that provide the coupling between the reflected beam and the receiver have been developed. Accelerated versions of the code are available, with the reduced physics goal of inferring the location of maximum absorption (including or not the total driven current) for a given setting of the launcher mirrors. Optionally, plasma volumes within given flux surfaces and corresponding values of minimum and maximum magnetic field can be provided externally to speed up the calculation of full driven-current profiles. These can be employed in real-time control algorithms or for fast data analysis.

Corpus-Based Approaches to Language Description for Specialized Academic Writing

ERIC Educational Resources Information Center

Flowerdew, John

2017-01-01

Language description is a fundamental requirement for second language (L2) syllabus design. The greatest advances in language description in recent decades have been done with the help of electronic corpora. Such language description is the theme of this article. The article first introduces some basic concepts and principles in corpus research.…

A classical treatment of the quadratic Zeeman effect in atomic hydrogen

NASA Astrophysics Data System (ADS)

Al-Laithy, M. A.; Farmer, C. M.; McDowell, M. R. C.

1985-03-01

A description of the non-relativistic classical motion of the electron of a hydrogen atom in the presence of a static magnetic field of arbitrary (non-relativistic) strength is given for arbitrary angular momentum. Applications are given to m = 0 and m = 3 at B = 26.877 kG.

Electrical and electronic waste: a global environmental problem.

PubMed

Ramesh Babu, Balakrishnan; Parande, Anand Kuber; Ahmed Basha, Chiya

2007-08-01

The production of electrical and electronic equipment (EEE) is one of the fastest growing global manufacturing activities. This development has resulted in an increase of waste electric and electronic equipment (WEEE). Rapid economic growth, coupled with urbanization and growing demand for consumer goods, has increased both the consumption of EEE and the production of WEEE, which can be a source of hazardous wastes that pose a risk to the environment and to sustainable economic growth. To address potential environmental problems that could stem from improper management of WEEE, many countries and organizations have drafted national legislation to improve the reuse, recycling and other forms of material recovery from WEEE to reduce the amount and types of materials disposed in landfills. Recycling of waste electric and electronic equipment is important not only to reduce the amount of waste requiring treatment, but also to promote the recovery of valuable materials. EEE is diverse and complex with respect to the materials and components used and waste streams from the manufacturing processes. Characterization of these wastes is of paramount importance for developing a cost-effective and environmentally sound recycling system. This paper offers an overview of electrical and e-waste recycling, including a description of how it is generated and classified, strategies and technologies for recovering materials, and new scientific developments related to these activities. Finally, the e-waste recycling industry in India is also discussed.

NLC Electrical

Science.gov Websites

Racks and Cable Plant Instrumentation Systems Tunnel Electronics Enclosures Low Level RF Beam Positron Electronics Vacuum Electronics (Summary) System Notes NLC Electrical System Work Package Task Descriptions

Test-electron analysis of the magnetic reconnection topology

NASA Astrophysics Data System (ADS)

Borgogno, D.; Perona, A.; Grasso, D.

2017-12-01

Three-dimensional (3D) investigations of the magnetic reconnection field topology in space and laboratory plasmas have identified the abidance of magnetic coherent structures in the stochastic region, which develop during the nonlinear stage of the reconnection process. Further analytical and numerical analyses highlighted the efficacy of some of these structures in limiting the magnetic transport. The question then arises as to what is the possible role played by these patterns in the dynamics of the plasma particles populating the chaotic region. In order to explore this aspect, we provide a detailed description of the nonlinear 3D magnetic field topology in a collisionless magnetic reconnection event with a strong guide field. In parallel, we study the evolution of a population of test electrons in the guiding-center approximation all along the reconnection process. In particular, we focus on the nonlinear spatial redistribution of the initially thermal electrons and show how the electron dynamics in the stochastic region depends on the sign and on the value of their velocities. While the particles with the highest positive speed populate the coherent current structures that survive in the chaotic sea, the presence of the manifolds calculated in the stochastic region defines the confinement area for the electrons with the largest negative velocity. These results stress the link between the magnetic topology and the electron motion and contribute to the overall picture of a non-stationary fluid magnetic reconnection description in a geometry proper to physical systems where the effects of the curvature can be neglected.

Equivalent Longitudinal Area Distributions of the B-58 and XB-70-1 Airplanes for Use in Wave Drag and Sonic Boom Calculations

NASA Technical Reports Server (NTRS)

Tinetti, Ana F.; Maglieri, Domenic J.; Driver, Cornelius; Bobbitt, Percy J.

2011-01-01

A detailed geometric description, in wave drag format, has been developed for the Convair B-58 and North American XB-70-1 delta wing airplanes. These descriptions have been placed on electronic files, the contents of which are described in this paper They are intended for use in wave drag and sonic boom calculations. Included in the electronic file and in the present paper are photographs and 3-view drawings of the two airplanes, tabulated geometric descriptions of each vehicle and its components, and comparisons of the electronic file outputs with existing data. The comparisons include a pictorial of the two airplanes based on the present geometric descriptions, and cross-sectional area distributions for both the normal Mach cuts and oblique Mach cuts above and below the vehicles. Good correlation exists between the area distributions generated in the late 1950s and 1960s and the present files. The availability of these electronic files facilitates further validation of sonic boom prediction codes through the use of two existing data bases on these airplanes, which were acquired in the 1960s and have not been fully exploited.

Data-Driven Information Extraction from Chinese Electronic Medical Records

PubMed Central

Zhao, Tianwan; Ge, Chen; Gao, Weiguo; Wei, Jia; Zhu, Kenny Q.

2015-01-01

Objective This study aims to propose a data-driven framework that takes unstructured free text narratives in Chinese Electronic Medical Records (EMRs) as input and converts them into structured time-event-description triples, where the description is either an elaboration or an outcome of the medical event. Materials and Methods Our framework uses a hybrid approach. It consists of constructing cross-domain core medical lexica, an unsupervised, iterative algorithm to accrue more accurate terms into the lexica, rules to address Chinese writing conventions and temporal descriptors, and a Support Vector Machine (SVM) algorithm that innovatively utilizes Normalized Google Distance (NGD) to estimate the correlation between medical events and their descriptions. Results The effectiveness of the framework was demonstrated with a dataset of 24,817 de-identified Chinese EMRs. The cross-domain medical lexica were capable of recognizing terms with an F1-score of 0.896. 98.5% of recorded medical events were linked to temporal descriptors. The NGD SVM description-event matching achieved an F1-score of 0.874. The end-to-end time-event-description extraction of our framework achieved an F1-score of 0.846. Discussion In terms of named entity recognition, the proposed framework outperforms state-of-the-art supervised learning algorithms (F1-score: 0.896 vs. 0.886). In event-description association, the NGD SVM is superior to SVM using only local context and semantic features (F1-score: 0.874 vs. 0.838). Conclusions The framework is data-driven, weakly supervised, and robust against the variations and noises that tend to occur in a large corpus. It addresses Chinese medical writing conventions and variations in writing styles through patterns used for discovering new terms and rules for updating the lexica. PMID:26295801

Data-Driven Information Extraction from Chinese Electronic Medical Records.

PubMed

Xu, Dong; Zhang, Meizhuo; Zhao, Tianwan; Ge, Chen; Gao, Weiguo; Wei, Jia; Zhu, Kenny Q

2015-01-01

This study aims to propose a data-driven framework that takes unstructured free text narratives in Chinese Electronic Medical Records (EMRs) as input and converts them into structured time-event-description triples, where the description is either an elaboration or an outcome of the medical event. Our framework uses a hybrid approach. It consists of constructing cross-domain core medical lexica, an unsupervised, iterative algorithm to accrue more accurate terms into the lexica, rules to address Chinese writing conventions and temporal descriptors, and a Support Vector Machine (SVM) algorithm that innovatively utilizes Normalized Google Distance (NGD) to estimate the correlation between medical events and their descriptions. The effectiveness of the framework was demonstrated with a dataset of 24,817 de-identified Chinese EMRs. The cross-domain medical lexica were capable of recognizing terms with an F1-score of 0.896. 98.5% of recorded medical events were linked to temporal descriptors. The NGD SVM description-event matching achieved an F1-score of 0.874. The end-to-end time-event-description extraction of our framework achieved an F1-score of 0.846. In terms of named entity recognition, the proposed framework outperforms state-of-the-art supervised learning algorithms (F1-score: 0.896 vs. 0.886). In event-description association, the NGD SVM is superior to SVM using only local context and semantic features (F1-score: 0.874 vs. 0.838). The framework is data-driven, weakly supervised, and robust against the variations and noises that tend to occur in a large corpus. It addresses Chinese medical writing conventions and variations in writing styles through patterns used for discovering new terms and rules for updating the lexica.

Effect of spin-orbit and on-site Coulomb interactions on the electronic structure and lattice dynamics of uranium monocarbide

NASA Astrophysics Data System (ADS)

Wdowik, U. D.; Piekarz, P.; Legut, D.; Jagło, G.

2016-08-01

Uranium monocarbide, a potential fuel material for the generation IV reactors, is investigated within density functional theory. Its electronic, magnetic, elastic, and phonon properties are analyzed and discussed in terms of spin-orbit interaction and localized versus itinerant behavior of the 5 f electrons. The localization of the 5 f states is tuned by varying the local Coulomb repulsion interaction parameter. We demonstrate that the theoretical electronic structure, elastic constants, phonon dispersions, and their densities of states can reproduce accurately the results of x-ray photoemission and bremsstrahlung isochromat measurements as well as inelastic neutron scattering experiments only when the 5 f states experience the spin-orbit interaction and simultaneously remain partially localized. The partial localization of the 5 f electrons could be represented by a moderate value of the on-site Coulomb interaction parameter of about 2 eV. The results of the present studies indicate that both strong electron correlations and spin-orbit effects are crucial for realistic theoretical description of the ground-state properties of uranium carbide.

Self-management Experiences of Older Korean Women With Urinary Incontinence: A Descriptive Qualitative Study Using Focus Groups.

PubMed

Park, Sunah; Yeoum, SoonGyo; Kim, Yoonjung; Kwon, Hye Jin

The purpose of this study was to explore the self-management experiences of Korean women with urinary incontinence (UI). Descriptive, qualitative study using focus groups. Twenty-two community-dwelling women, 65 years and older, participated in 3 focus-group interviews. Participants were recruited from 2 elderly halls and 1 senior welfare center in South Korea. Three focus group interviews comprising 6 to 8 individuals were conducted in a quiet venue at the elderly hall or senior welfare center. Two investigators performed the interviews; one acted as moderator and one as notetaker; interviews began with scripted open-ended questions. All interviews were electronically recorded and transcribed verbatim. Using an inductive thematic approach, data were first analyzed by the first and second authors; and all 4 authors contributed to coding and agreed on final themes. Korean women perceived UI as a loss of dignity, an odor problem, an uncontrollable disease, and a life impairment. Thematic analysis revealed 4 themes regarding the self-management experience of UI: preserving self-respect in the sociocultural environment, deodorizing the smell, keeping the secret of uncontrollability, and adjusting to an impaired life. Women in this study used various daily-living strategies to manage UI, but they mainly implemented strategies to keep UI a secret, including restrictions in activities of daily living. Educational approaches are needed to inform women with UI about more effective management skills.

Determining the level of awareness of the physicians in using the variety of electronic information resources and the effecting factors.

PubMed

Papi, Ahmad; Ghazavi, Roghayeh; Moradi, Salimeh

2015-01-01

Understanding of the medical society's from the types of information resources for quick and easy access to information is an imperative task in medical researches and management of the treatment. The present study was aimed to determine the level of awareness of the physicians in using various electronic information resources and the factors affecting it. This study was a descriptive survey. The data collection tool was a researcher-made questionnaire. The study population included all the physicians and specialty physicians of the teaching hospitals affiliated to Isfahan University of Medical Sciences and numbered 350. The sample size based on Morgan's formula was set at 180. The content validity of the tool was confirmed by the library and information professionals and the reliability was 95%. Descriptive statistics were used including the SPSS software version 19. On reviewing the need of the physicians to obtain the information on several occasions, the need for information in conducting the researches was reported by the maximum number of physicians (91.9%) and the usage of information resources, especially the electronic resources, formed 65.4% as the highest rate with regard to meeting the information needs of the physicians. Among the electronic information databases, the maximum awareness was related to Medline with 86.5%. Among the various electronic information resources, the highest awareness (43.3%) was related to the E-journals. The highest usage (36%) was also from the same source. The studied physicians considered the most effective deterrent in the use of electronic information resources as being too busy and lack of time. Despite the importance of electronic information resources for the physician's community, there was no comprehensive knowledge of these resources. This can lead to less usage of these resources. Therefore, careful planning is necessary in the hospital libraries in order to introduce the facilities and full capabilities of the mentioned resources and methods of information retrieval.

A 50/50 electronic beam splitter in graphene nanoribbons as a building block for electron optics.

PubMed

Lima, Leandro R F; Hernández, Alexis R; Pinheiro, Felipe A; Lewenkopf, Caio

2016-12-21

Based on the investigation of the multi-terminal conductance of a system composed of two graphene nanoribbons, in which one is on top of the other and rotated by [Formula: see text], we propose a setup for a 50/50 electronic beam splitter that neither requires large magnetic fields nor ultra low temperatures. Our findings are based on an atomistic tight-binding description of the system and on the Green function method to compute the Landauer conductance. We demonstrate that this system acts as a perfect 50/50 electronic beam splitter, in which its operation can be switched on and off by varying the doping (Fermi energy). We show that this device is robust against thermal fluctuations and long range disorder, as zigzag valley chiral states of the nanoribbons are protected against backscattering. We suggest that the proposed device can be applied as the fundamental element of the Hong-Ou-Mandel interferometer, as well as a building block of many devices in electron optics.

A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity.

PubMed

Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

2015-10-14

While diabatic approaches are ubiquitous for the understanding of electron-transfer reactions and have been mooted as being of general relevance, alternate applications have not been able to unify the same wide range of observed spectroscopic and kinetic properties. The cause of this is identified as the fundamentally different orbital configurations involved: charge-transfer phenomena involve typically either 1 or 3 electrons in two orbitals whereas most reactions are typically closed shell. As a result, two vibrationally coupled electronic states depict charge-transfer scenarios whereas three coupled states arise for closed-shell reactions of non-degenerate molecules and seven states for the reactions implicated in the aromaticity of benzene. Previous diabatic treatments of closed-shell processes have considered only two arbitrarily chosen states as being critical, mapping these states to those for electron transfer. We show that such effective two-state diabatic models are feasible but involve renormalized electronic coupling and vibrational coupling parameters, with this renormalization being property dependent. With this caveat, diabatic models are shown to provide excellent descriptions of the spectroscopy and kinetics of the ammonia inversion reaction, proton transfer in N2H7(+), and aromaticity in benzene. This allows for the development of a single simple theory that can semi-quantitatively describe all of these chemical phenomena, as well as of course electron-transfer reactions. It forms a basis for understanding many technologically relevant aspects of chemical reactions, condensed-matter physics, chemical quantum entanglement, nanotechnology, and natural or artificial solar energy capture and conversion.

Photon mirror acceleration in the quantum regime

NASA Astrophysics Data System (ADS)

Mendonça, J. T.; Fedele, R.

2014-12-01

Reflection of an electron beam by an intense laser pulse is considered. This is the so-called photon mirror configuration for laser acceleration in vacuum, where the energy of the incident electron beam is nearly double-Doppler shifted due to reflection on the laser pulse front. A wave-electron optical description for electron reflection and resonant backscattering, due to both linear electric field force and quadratic ponderomotive force, is provided beyond the paraxial approximation. This is done by assuming that the single electron of the beam is spin-less and therefore its motion can be described by a quantum scalar field whose spatiotemporal evolution is governed by the Klein-Gordon equation (Klein-Gordon field). Our present model, not only confirms the classical results but also shows the occurrence of purely quantum effects, such as partial reflection of the incident electron beam and enhanced backscattering due to Bragg resonance.

Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe2

NASA Astrophysics Data System (ADS)

Hellgren, Maria; Baima, Jacopo; Bianco, Raffaello; Calandra, Matteo; Mauri, Francesco; Wirtz, Ludger

2017-10-01

We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2 . In contrast to local approximations in density functional theory, the explicit inclusion of exact, nonlocal exchange captures the effects of the electron-electron interaction needed to both separate the Ti -d states from the Se -p states and stabilize the charge-density-wave (CDW) (or low-T ) phase through the formation of a p -d hybridized state. We further show that this leads to an enhanced electron-phonon coupling that can drive the transition even if a small gap opens in the high-T phase. Finally, we demonstrate that the hybrid functionals can generate a CDW phase where the electronic bands, the geometry, and the phonon frequencies are in agreement with experiments.

VHDL Descriptions for the FPGA Implementation of PWL-Function-Based Multi-Scroll Chaotic Oscillators

PubMed Central

2016-01-01

Nowadays, chaos generators are an attractive field for research and the challenge is their realization for the development of engineering applications. From more than three decades ago, chaotic oscillators have been designed using discrete electronic devices, very few with integrated circuit technology, and in this work we propose the use of field-programmable gate arrays (FPGAs) for fast prototyping. FPGA-based applications require that one be expert on programming with very-high-speed integrated circuits hardware description language (VHDL). In this manner, we detail the VHDL descriptions of chaos generators for fast prototyping from high-level programming using Python. The cases of study are three kinds of chaos generators based on piecewise-linear (PWL) functions that can be systematically augmented to generate even and odd number of scrolls. We introduce new algorithms for the VHDL description of PWL functions like saturated functions series, negative slopes and sawtooth. The generated VHDL-code is portable, reusable and open source to be synthesized in an FPGA. Finally, we show experimental results for observing 2, 10 and 30-scroll attractors. PMID:27997930

VHDL Descriptions for the FPGA Implementation of PWL-Function-Based Multi-Scroll Chaotic Oscillators.

PubMed

Tlelo-Cuautle, Esteban; Quintas-Valles, Antonio de Jesus; de la Fraga, Luis Gerardo; Rangel-Magdaleno, Jose de Jesus

2016-01-01

Nowadays, chaos generators are an attractive field for research and the challenge is their realization for the development of engineering applications. From more than three decades ago, chaotic oscillators have been designed using discrete electronic devices, very few with integrated circuit technology, and in this work we propose the use of field-programmable gate arrays (FPGAs) for fast prototyping. FPGA-based applications require that one be expert on programming with very-high-speed integrated circuits hardware description language (VHDL). In this manner, we detail the VHDL descriptions of chaos generators for fast prototyping from high-level programming using Python. The cases of study are three kinds of chaos generators based on piecewise-linear (PWL) functions that can be systematically augmented to generate even and odd number of scrolls. We introduce new algorithms for the VHDL description of PWL functions like saturated functions series, negative slopes and sawtooth. The generated VHDL-code is portable, reusable and open source to be synthesized in an FPGA. Finally, we show experimental results for observing 2, 10 and 30-scroll attractors.

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems.

PubMed

Ramos, Pablo; Pavanello, Michele

2014-06-10

In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear dynamics on one side and poor quality of the parameters needed by model Hamiltonians and nonadiabatic dynamics alike (such as couplings and site energies) on the other are the two main difficulties for an appropriate description of the charge transfer phenomena. In this work, we present an application of a previously benchmarked and linear-scaling subsystem density functional theory (DFT) method for the calculation of couplings, site energies, and superexchange decay factors (β) of several biological donor-acceptor dyads, as well as double stranded DNA oligomers composed of up to five base pairs. The calculations are all-electron and provide a clear view of the role of the environment on superexchange couplings in DNA-they follow experimental trends and confirm previous semiempirical calculations. The subsystem DFT method is proven to be an excellent tool for long-range, bridge-mediated coupling and site energy calculations of embedded molecular systems.

Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2

NASA Astrophysics Data System (ADS)

Molina-Sánchez, Alejandro; Sangalli, Davide; Wirtz, Ludger; Marini, Andrea

2017-08-01

In single-layer WSe$_2$, a paradigmatic semiconducting transition metal dichalcogenide, a circularly polarized laser field can selectively excite electronic transitions in one of the inequivalent $K^{\\pm}$ valleys. Such selective valley population corresponds to a pseudospin polarization. This can be used as a degree of freedom in a valleytronic device provided that the time scale for its depolarization is sufficiently large. Yet, the mechanism behind the valley depolarization still remains heavily debated. Recent time-dependent Kerr experiments have provided an accurate way to visualize the valley dynamics by measuring the rotation of a linearly polarized probe pulse applied after a circularly polarized pump pulse. We present here a clear, accurate and parameter-free description of the valley dynamics. By using an atomistic, ab initio, approach we fully disclose the elemental mechanisms that dictate the depolarization effects. Our results are in excellent agreement with recent time-dependent Kerr experiments. We explain the Kerr dynamics and its temperature dependence in terms of electron-phonon mediated processes that induce spin-flip inter-valley transitions.

Low-Energy Electrons Emitted in Ion Collisions with Thin Foils

NASA Astrophysics Data System (ADS)

Kraemer, Michael; Kozhuharov, Christophor; Durante, Marco; Hagmann, Siegbert; Kraft, Gerhard; Lineva, Natallia

The realistic description of radiation damage after charged particle passage is an ongoing issue for both radiotherapy as well as space applications. In both areas of applied radiological science, living as well as nonliving matter is exposed to ionizing radiation, and it is of vital interest to predict the responses of structures like cells, detectors or electronic devices. In ion beam radiotherapy, for example, the Local Effect Model (LEM) is being used to calculate radiobiological effects with so far unprecedented versatility. This has been shown in the GSI radiotherapy pilot project and consequently this model has become the "industry standard" for treatment planning in subsequent commercial ion radiotherapy sites. The model has also been extended to nonliving matter, i.e. to describe the response of solid state detectors such as TLDs and films. A prerequisite for this model (and possibly similar ones) is the proper description of microscopic track structure and energy deposition. In particular, the area at a very low distance (¡20 nm) from the ion path needs special attention due to the locally very high dose and the rather limited experimental evidence for the shape of the dose distribution. The dose distribution at low distances is inevitably associated with the creation and transport of low-energy (sub-keV) electrons. While some data, elementary cross sections as well as dose distributions, exist for gaseous media, i.e. under single collision conditions, experimental data for the condensed phase are scarce. We have, therefore, launched a project aimed at systematic research of the energy and angular distributions of low-energy (sub-keV) electrons emitted from solids. These investigations com-prise creation as well as transport of low-energy electrons under multiple collision conditions and hence require accounting for the properties of the target, both bulk and surface, i.e. for the inherent inhomogeneity of the thickness and for the surface roughness. To this end, electron spectra were measured from collisions of 3.6 and 11.4 MeV/u carbon ions impinging on thin (4 to 40ug/cm**2) C, Ni, Ag, and Au targets. The results were compared with simple conventional theories as well as with dedicated TRAX Monte Carlo simulations taking transport through the material into account. We will discuss the importance of the projectile electrons as well as the instantaneous charge state of the projectile within the target material. These investigations were complemented with protons in comparison with singly charged H3 molecules as projectiles. The fact that the ratio of the cross sections for electron production is not unity and slightly increases with the electron energy supports the emphasis that we put on the importance of the projectile electrons and on the knowledge of the instantaneous charge state. The spectra further exhibit two structures that belong to the KLL-Auger lines of carbon and oxygen. The C-line originates from the target surface and from the adsorbed carbon; the O-line originates entirely from the adsorbed oxygen molecules. It appears that the line structure can be explained by the back-diffusion of the Auger electrons.

Combined multireference configuration interaction/ molecular dynamics approach for calculating solvatochromic shifts: application to the n(O) --> pi* electronic transition of formaldehyde.

PubMed

Xu, ZongRong; Matsika, Spiridoula

2006-11-02

A combined quantum mechanics/molecular mechanics method is described here for considering the solvatochromic shift of excited states in solution. The quantum mechanical solute is described using high level multireference configuration interaction methods (MRCI), while molecular dynamics is used for obtaining the structure of the solvent around the solute. The electrostatic effect of the solvent is included in the quantum description of the solute in an averaged way. This method is used to study solvent effects on the n(O) --> pi* electronic transition of formaldehyde in aqueous solution. The effects of solute polarization, basis sets, and dynamical correlation on the solvatochromic shift, and on dipole moments, have been investigated.

Collisional-Radiative Modeling of Free-Burning Arc Plasma in Argon

DTIC Science & Technology

2013-06-01

temeratures of electrons and heavy particles was demonstrated. The plasma chemistry is important but yet just one element of the complex arc...description. Therefore, the present work is aimed at the analysis of the plasma chemistry in a way that the model enables a deeper look into the polulations... PLASMA CHEMISTRY The present study aims at analyzing the collisional and radiative processes in argon with a view toward application to non

From quantum to classical interactions between a free electron and a surface

NASA Astrophysics Data System (ADS)

Beierle, Peter James

Quantum theory is often cited as being one of the most empirically validated theories in terms of its predictive power and precision. These attributes have led to numerous scientific discoveries and technological advancements. However, the precise relationship between quantum and classical physics remains obscure. The prevailing description is known as decoherence theory, where classical physics emerges from a more general quantum theory through environmental interaction. Sometimes referred to as the decoherence program, it does not solve the quantum measurement problem. We believe experiments performed between the microscopic and macroscopic world may help finish the program. The following considers a free electron that interacts with a surface (the environment), providing a controlled decoherence mechanism. There are non-decohering interactions to be examined and quantified before the weaker decohering effects are filtered out. In the first experiment, an electron beam passes over a surface that's illuminated by low-power laser light. This induces a surface charge redistribution causing the electron deflection. This phenomenon's parameters are investigated. This system can be well understood in terms of classical electrodynamics, and the technological applications of this electron beam switch are considered. Such phenomena may mask decoherence effects. A second experiment tests decoherence theory by introducing a nanofabricated diffraction grating before the surface. The electron undergoes diffraction through the grating, but as the electron passes over the surface it's predicted by various physical models that the electron will lose its wave interference property. Image charge based models, which predict a larger loss of contrast than what is observed, are falsified (despite experiencing an image charge force). A theoretical study demonstrates how a loss of contrast may not be due to the irreversible process decoherence, but dephasing (a reversible process due to randomization of the wavefunction's phase). To resolve this ambiguity, a correlation function on an ensemble of diffraction patterns is analyzed after an electron undergoes either process in a path integral calculation. The diffraction pattern is successfully recovered for dephasing, but not for decoherence, thus verifying it as a potential tool in experimental studies to determine the nature of the observed process.

Modeling Electron Transport within the Framework of Hydrodynamic Description of Hall Thrusters (Preprint)

DTIC Science & Technology

2008-06-16

Framework of Hydrodynamic Description of Hall Thrusters (Preprint) 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) M . keidar (The George...within the framework of hydrodynamic description of Hall thrusters (PREPRINT) M . Keidar 1 and L. Brieda 2 1) Department of Mechanical and...the electron current density: y yw y m ew y w z w ew dV V y kT mV kT e kT e kT m B E nj y )sin() 2 exp()exp()exp( 2 2 2 2 2/1 0 (2) In this case, a

Effect of electron-electron scattering on the conductance of a quantum wire studied with the Boltzman transport equation

NASA Astrophysics Data System (ADS)

Lyo, S. K.; Huang, Danhong

2006-05-01

Electron-electron scattering conserves total momentum and does not dissipate momentum directly in a low-density system where the umklapp process is forbidden. However, it can still affect the conductance through the energy relaxation of the electrons. We show here that this effect can be studied with arbitrary accuracy in a multisublevel one-dimensional (1D) single quantum wire system in the presence of roughness and phonon scattering using a formally exact solution of the Boltzmann transport equation. The intrasubband electron-electron scattering is found to yield no net effect on the transport of electrons in 1D with only one sublevel occupied. For a system with a multilevel occupation, however, we find a significant effect of intersublevel electron-electron scattering on the temperature and density dependence of the resistance at low temperatures.

Effects of curved midline and varying width on the description of the effective diffusivity of Brownian particles

NASA Astrophysics Data System (ADS)

Chávez, Yoshua; Chacón-Acosta, Guillermo; Dagdug, Leonardo

2018-05-01

Axial diffusion in channels and tubes of smoothly-varying geometry can be approximately described as one-dimensional diffusion in the entropy potential with a position-dependent effective diffusion coefficient, by means of the modified Fick–Jacobs equation. In this work, we derive analytical expressions for the position-dependent effective diffusivity for two-dimensional asymmetric varying-width channels, and for three-dimensional curved midline tubes, formed by straight walls. To this end, we use a recently developed theoretical framework using the Frenet–Serret moving frame as the coordinate system (2016 J. Chem. Phys. 145 074105). For narrow tubes and channels, an effective one-dimensional description reducing the diffusion equation to a Fick–Jacobs-like equation in general coordinates is used. From this last equation, one can calculate the effective diffusion coefficient applying Neumann boundary conditions.

Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

PubMed Central

Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

2012-01-01

The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

Cavity QED with hybrid nanocircuits: from atomic-like physics to condensed matter phenomena

NASA Astrophysics Data System (ADS)

Cottet, Audrey; Dartiailh, Matthieu C.; Desjardins, Matthieu M.; Cubaynes, Tino; Contamin, Lauriane C.; Delbecq, Matthieu; Viennot, Jérémie J.; Bruhat, Laure E.; Douçot, Benoit; Kontos, Takis

2017-11-01

Circuit QED techniques have been instrumental in manipulating and probing with exquisite sensitivity the quantum state of superconducting quantum bits coupled to microwave cavities. Recently, it has become possible to fabricate new devices in which the superconducting quantum bits are replaced by hybrid mesoscopic circuits combining nanoconductors and metallic reservoirs. This mesoscopic QED provides a new experimental playground to study the light-matter interaction in electronic circuits. Here, we present the experimental state of the art of mesoscopic QED and its theoretical description. A first class of experiments focuses on the artificial atom limit, where some quasiparticles are trapped in nanocircuit bound states. In this limit, the circuit QED techniques can be used to manipulate and probe electronic degrees of freedom such as confined charges, spins, or Andreev pairs. A second class of experiments uses cavity photons to reveal the dynamics of electron tunneling between a nanoconductor and fermionic reservoirs. For instance, the Kondo effect, the charge relaxation caused by grounded metallic contacts, and the photo-emission caused by voltage-biased reservoirs have been studied. The tunnel coupling between nanoconductors and fermionic reservoirs also enable one to obtain split Cooper pairs, or Majorana bound states. Cavity photons represent a qualitatively new tool to study these exotic condensed matter states.

Cavity QED with hybrid nanocircuits: from atomic-like physics to condensed matter phenomena.

PubMed

Cottet, Audrey; Dartiailh, Matthieu C; Desjardins, Matthieu M; Cubaynes, Tino; Contamin, Lauriane C; Delbecq, Matthieu; Viennot, Jérémie J; Bruhat, Laure E; Douçot, Benoit; Kontos, Takis

2017-11-01

Circuit QED techniques have been instrumental in manipulating and probing with exquisite sensitivity the quantum state of superconducting quantum bits coupled to microwave cavities. Recently, it has become possible to fabricate new devices in which the superconducting quantum bits are replaced by hybrid mesoscopic circuits combining nanoconductors and metallic reservoirs. This mesoscopic QED provides a new experimental playground to study the light-matter interaction in electronic circuits. Here, we present the experimental state of the art of mesoscopic QED and its theoretical description. A first class of experiments focuses on the artificial atom limit, where some quasiparticles are trapped in nanocircuit bound states. In this limit, the circuit QED techniques can be used to manipulate and probe electronic degrees of freedom such as confined charges, spins, or Andreev pairs. A second class of experiments uses cavity photons to reveal the dynamics of electron tunneling between a nanoconductor and fermionic reservoirs. For instance, the Kondo effect, the charge relaxation caused by grounded metallic contacts, and the photo-emission caused by voltage-biased reservoirs have been studied. The tunnel coupling between nanoconductors and fermionic reservoirs also enable one to obtain split Cooper pairs, or Majorana bound states. Cavity photons represent a qualitatively new tool to study these exotic condensed matter states.

Role of nuclear reactions on stellar evolution of intermediate-mass stars

NASA Astrophysics Data System (ADS)

Möller, H.; Jones, S.; Fischer, T.; Martínez-Pinedo, G.

2018-01-01

The evolution of intermediate-mass stars (8 - 12 solar masses) represents one of the most challenging subjects in nuclear astrophysics. Their final fate is highly uncertain and strongly model dependent. They can become white dwarfs, they can undergo electron-capture or core-collapse supernovae or they might even proceed towards explosive oxygen burning and a subsequent thermonuclear explosion. We believe that an accurate description of nuclear reactions is crucial for the determination of the pre-supernova structure of these stars. We argue that due to the possible development of an oxygen-deflagration, a hydrodynamic description has to be used. We implement a nuclear reaction network with ∼200 nuclear species into the implicit hydrodynamic code AGILE. The reaction network considers all relevant nuclear electron captures and beta-decays. For selected relevant nuclear species, we include a set of updated reaction rates, for which we discuss the role for the evolution of the stellar core, at the example of selected stellar models. We find that the final fate of these intermediate-mass stars depends sensitively on the density threshold for weak processes that deleptonize the core.

Self Understanding: Quality Education Program Study. Booklet 1 (Description) and Booklet 1-A (Needs Assessment).

ERIC Educational Resources Information Center

Bucks County Public Schools, Doylestown, PA.

Categories of effective and ineffective behavior in regard to Goal One of the Quality Education Program (regarding student self-esteem and understanding) are listed. Both the rationales for areas of effective student behavior and the categories of teacher strategies are also included. (See TM 001 375 for project description.) (MS)

Cerium; crystal structure and position in the periodic table.

PubMed

Johansson, Börje; Luo, Wei; Li, Sa; Ahuja, Rajeev

2014-09-17

The properties of the cerium metal have intrigued physicists and chemists for many decades. In particular a lot of attention has been directed towards its high pressure behavior, where an isostructural volume collapse (γ phase → α phase) has been observed. Two main models of the electronic aspect of this transformation have been proposed; one where the 4f electron undergoes a change from being localized into an itinerant metallic state, and one where the focus is on the interaction between the 4f electron and the conduction electrons, often referred to as the Kondo volume collapse model. However, over the years it has been repeatedly questioned whether the cerium collapse really is isostructural. Most recently, detailed experiments have been able to remove this worrisome uncertainty. Therefore the isostructural aspect of the α-γ transition has now to be seriously addressed in the theoretical modeling, something which has been very much neglected. A study of this fundamental characteristic of the cerium volume collapse is made in present paper and we show that the localized [rlhar2 ] delocalized 4f electron picture provides an adequate description of this unique behavior. This agreement makes it possible to suggest that an appropriate crossroad position for cerium in The Periodic Table.

Cerium; Crystal Structure and Position in The Periodic Table

PubMed Central

Johansson, Börje; Luo, Wei; Li, Sa; Ahuja, Rajeev

2014-01-01

The properties of the cerium metal have intrigued physicists and chemists for many decades. In particular a lot of attention has been directed towards its high pressure behavior, where an isostructural volume collapse (γ phase → α phase) has been observed. Two main models of the electronic aspect of this transformation have been proposed; one where the 4f electron undergoes a change from being localized into an itinerant metallic state, and one where the focus is on the interaction between the 4f electron and the conduction electrons, often referred to as the Kondo volume collapse model. However, over the years it has been repeatedly questioned whether the cerium collapse really is isostructural. Most recently, detailed experiments have been able to remove this worrisome uncertainty. Therefore the isostructural aspect of the α-γ transition has now to be seriously addressed in the theoretical modeling, something which has been very much neglected. A study of this fundamental characteristic of the cerium volume collapse is made in present paper and we show that the localized ⇌ delocalized 4f electron picture provides an adequate description of this unique behavior. This agreement makes it possible to suggest that an appropriate crossroad position for cerium in The Periodic Table. PMID:25227991

Developing a model for the adequate description of electronic communication in hospitals.

PubMed

Saboor, Samrend; Ammenwerth, Elske

2011-01-01

Adequate information and communication systems (ICT) can help to improve the communication in hospitals. Changes to the ICT-infrastructure of hospitals must be planed carefully. In order to support a comprehensive planning, we presented a classification of 81 common errors of the electronic communication on the MIE 2008 congress. Our objective now was to develop a data model that defines specific requirements for an adequate description of electronic communication processes We first applied the method of explicating qualitative content analysis on the error categorization in order to determine the essential process details. After this, we applied the method of subsuming qualitative content analysis on the results of the first step. A data model for the adequate description of electronic communication. This model comprises 61 entities and 91 relationships. The data model comprises and organizes all details that are necessary for the detection of the respective errors. It can be for either used to extend the capabilities of existing modeling methods or as a basis for the development of a new approach.

Stimulated scattering of electromagnetic waves carrying orbital angular momentum in quantum plasmas.

PubMed

Shukla, P K; Eliasson, B; Stenflo, L

2012-07-01

We investigate stimulated scattering instabilities of coherent circularly polarized electromagnetic (CPEM) waves carrying orbital angular momentum (OAM) in dense quantum plasmas with degenerate electrons and nondegenerate ions. For this purpose, we employ the coupled equations for the CPEM wave vector potential and the driven (by the ponderomotive force of the CPEM waves) equations for the electron and ion plasma oscillations. The electrons are significantly affected by the quantum forces (viz., the quantum statistical pressure, the quantum Bohm potential, as well as the electron exchange and electron correlations due to electron spin), which are included in the framework of the quantum hydrodynamical description of the electrons. Furthermore, our investigation of the stimulated Brillouin instability of coherent CPEM waves uses the generalized ion momentum equation that includes strong ion coupling effects. The nonlinear equations for the coupled CPEM and quantum plasma waves are then analyzed to obtain nonlinear dispersion relations which exhibit stimulated Raman, stimulated Brillouin, and modulational instabilities of CPEM waves carrying OAM. The present results are useful for understanding the origin of scattered light off low-frequency density fluctuations in high-energy density plasmas where quantum effects are eminent.

Time-dependent one-dimensional simulation of atmospheric dielectric barrier discharge in N2/O2/H2O using COMSOL Multiphysics

NASA Astrophysics Data System (ADS)

Sohbatzadeh, F.; Soltani, H.

2018-04-01

The results of time-dependent one-dimensional modelling of a dielectric barrier discharge (DBD) in a nitrogen-oxygen-water vapor mixture at atmospheric pressure are presented. The voltage-current characteristics curves and the production of active species are studied. The discharge is driven by a sinusoidal alternating high voltage-power supply at 30 kV with frequency of 27 kHz. The electrodes and the dielectric are assumed to be copper and quartz, respectively. The current discharge consists of an electrical breakdown that occurs in each half-period. A detailed description of the electron attachment and detachment processes, surface charge accumulation, charged species recombination, conversion of negative and positive ions, ion production and losses, excitations and dissociations of molecules are taken into account. Time-dependent one-dimensional electron density, electric field, electric potential, electron temperature, densities of reactive oxygen species (ROS) and reactive nitrogen species (RNS) such as: O, O-, O+, {O}2^{ - } , {O}2^{ + } , O3, {N}, {N}2^{ + } , N2s and {N}2^{ - } are simulated versus time across the gas gap. The results of this work could be used in plasma-based pollutant degradation devices.

The equation-of-motion coupled cluster method for triple electron attached states

NASA Astrophysics Data System (ADS)

Musiał, Monika; Olszówka, Marta; Lyakh, Dmitry I.; Bartlett, Rodney J.

2012-11-01

The initial implementation of the triple electron attachment (TEA) equation-of-motion (EOM) coupled cluster (CC) method is presented, aiming at the description of electronic states with three open shell electrons outside a suitably chosen closed shell vacuum. In particular, such an approach can be used for describing dissociation of chemical bonds predominantly formed by three valence electrons, for example, in LiC and NaC molecules. Both ground and excited states are considered while rigorously maintaining the correct spin value. The preliminary results show a correct asymptotic behavior of the dissociation curves. At the same time, we emphasize that a chemically accurate description will require an extension of the minimal TEA-EOM-CC model introduced here, analogous to those already used in the double ionization potential and double electron attachment methods.

Time-resolved VUV spectroscopy in the EXTRAP-T2 reversed field pinch

NASA Astrophysics Data System (ADS)

Hedqvist, Anders; Rachlew-Källne, Elisabeth

1998-09-01

Time-resolved VUV spectroscopy has been used to investigate the effects of impurities in a reversed field pinch operating with a resistive shell. Results of electron temperature, impurity ion densities, particle confinement time and 0741-3335/40/9/004/img1 together with a description of the interpretation and the equipment are presented.

One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: Analysis of basic electronic effects

NASA Astrophysics Data System (ADS)

Gräfenstein, Jürgen; Cremer, Dieter

2004-12-01

For the first time, the nuclear magnetic resonance (NMR) spin-spin coupling mechanism is decomposed into one-electron and electron-electron interaction contributions to demonstrate that spin-information transport between different orbitals is not exclusively an electron-exchange phenomenon. This is done using coupled perturbed density-functional theory in conjunction with the recently developed J-OC-PSP [=J-OC-OC-PSP: Decomposition of J into orbital contributions using orbital currents and partial spin polarization)] method. One-orbital contributions comprise Ramsey response and self-exchange effects and the two-orbital contributions describe first-order delocalization and steric exchange. The two-orbital effects can be characterized as external orbital, echo, and spin transport contributions. A relationship of these electronic effects to zeroth-order orbital theory is demonstrated and their sign and magnitude predicted using simple models and graphical representations of first order orbitals. In the case of methane the two NMR spin-spin coupling constants result from totally different Fermi contact coupling mechanisms. 1J(C,H) is the result of the Ramsey response and the self-exchange of the bond orbital diminished by external first-order delocalization external one-orbital effects whereas 2J(H,H) spin-spin coupling is almost exclusively mitigated by a two-orbital steric exchange effect. From this analysis, a series of prediction can be made how geometrical deformations, electron lone pairs, and substituent effects lead to a change in the values of 1J(C,H) and 2J(H,H), respectively, for hydrocarbons.

Chirp effects on impulsive vibrational spectroscopy: a multimode perspective.

PubMed

Wand, Amir; Kallush, Shimshon; Shoshanim, Ofir; Bismuth, Oshrat; Kosloff, Ronnie; Ruhman, Sanford

2010-03-07

The well-documented propensity of negatively-chirped pulses to enhance resonant impulsive Raman scattering has been rationalized in terms of a one pulse pump-dump sequence which "follows" the evolution of the excited molecules and dumps them back at highly displaced configurations. The aim of this study was to extend the understanding of this effect to molecules with many displaced vibrational modes in the presence of condensed surroundings. In particular, to define an optimally chirped pulse, to investigate what exactly it "follows" and to discover how this depends on the molecule under study. To this end, linear chirp effects on vibrational coherences in poly-atomics are investigated experimentally and theoretically. Chirped pump-impulsive probe experiments are reported for Sulforhodamine-B ("Kiton Red"), Betaine-30 and Oxazine-1 in ethanol solutions with <10 fs resolution. Numerical simulations, including numerous displaced modes and electronic dephasing, are conducted to reproduce experimental results. Through semi-quantitative reproduction of experimental results in all three systems we show that the effect of group velocity dispersion (GVD) on the buildup of ground state wave-packets depends on the pulse spectrum, on the displacements of vibrational modes upon excitation, on the detuning of the excitation pulses from resonance, and on electronic dephasing rates. Akin to scenarios described for frequency-domain resonance Raman, within the small-displacement regime each mode responds to excitation chirp independently and the optimal GVD is mode-specific. Highly-displaced modes entangle the dynamics of excitation in different modes, requiring a multi-dimensional description of the response. Rapid photochemistry and ultrafast electronic dephasing narrow the window of opportunity for coherent manipulations, leading to a reduced and similar optimal chirp for different modes. Finally, non-intuitive coherent aspects of chirp "following" are predicted in the small-displacement and slow-dephasing regime, which remain to be observed in experiment.

Electron acceleration in the Solar corona - 3D PiC code simulations of guide field reconnection

NASA Astrophysics Data System (ADS)

Alejandro Munoz Sepulveda, Patricio

2017-04-01

The efficient electron acceleration in the solar corona detected by means of hard X-ray emission is still not well understood. Magnetic reconnection through current sheets is one of the proposed production mechanisms of non-thermal electrons in solar flares. Previous works in this direction were based mostly on test particle calculations or 2D fully-kinetic PiC simulations. We have now studied the consequences of self-generated current-aligned instabilities on the electron acceleration mechanisms by 3D magnetic reconnection. For this sake, we carried out 3D Particle-in-Cell (PiC) code numerical simulations of force free reconnecting current sheets, appropriate for the description of the solar coronal plasmas. We find an efficient electron energization, evidenced by the formation of a non-thermal power-law tail with a hard spectral index smaller than -2 in the electron energy distribution function. We discuss and compare the influence of the parallel electric field versus the curvature and gradient drifts in the guiding-center approximation on the overall acceleration, and their dependence on different plasma parameters.

Perpendicular dynamics of runaway electrons in tokamak plasmas

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

Fernandez-Gomez, I.; Martin-Solis, J. R.; Sanchez, R.

2012-10-15

In this paper, it will be shown that the runaway phenomenon in tokamak plasmas cannot be reduced to a one-dimensional problem, based on the competence between electric field acceleration and collisional friction losses in the parallel direction. A Langevin approach, including collisional diffusion in velocity space, will be used to analyze the two-dimensional runaway electron dynamics. An investigation of the runaway probability in velocity space will yield a criterion for runaway, which will be shown to be consistent with the results provided by the more simple test particle description of the runaway dynamics [Fuchs et al., Phys. Fluids 29, 2931more » (1986)]. Electron perpendicular collisional scattering will be found to play an important role, relaxing the conditions for runaway. Moreover, electron pitch angle scattering perpendicularly broadens the runaway distribution function, increasing the electron population in the runaway plateau region in comparison with what it should be expected from electron acceleration in the parallel direction only. The perpendicular broadening of the runaway distribution function, its dependence on the plasma parameters, and the resulting enhancement of the runaway production rate will be discussed.« less

First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments.

PubMed

Deutsch, Maxime; Gillon, Béatrice; Claiser, Nicolas; Gillet, Jean-Michel; Lecomte, Claude; Souhassou, Mohamed

2014-05-01

Since the 1980s it has been possible to probe crystallized matter, thanks to X-ray or neutron scattering techniques, to obtain an accurate charge density or spin distribution at the atomic scale. Despite the description of the same physical quantity (electron density) and tremendous development of sources, detectors, data treatment software etc., these different techniques evolved separately with one model per experiment. However, a breakthrough was recently made by the development of a common model in order to combine information coming from all these different experiments. Here we report the first experimental determination of spin-resolved electron density obtained by a combined treatment of X-ray, neutron and polarized neutron diffraction data. These experimental spin up and spin down densities compare very well with density functional theory (DFT) calculations and also confirm a theoretical prediction made in 1985 which claims that majority spin electrons should have a more contracted distribution around the nucleus than minority spin electrons. Topological analysis of the resulting experimental spin-resolved electron density is also briefly discussed.

Analysis of quantum semiconductor heterostructures by ballistic electron emission spectroscopy

NASA Astrophysics Data System (ADS)

Guthrie, Daniel K.

1998-09-01

The microelectronics industry is diligently working to achieve the goal of gigascale integration (GSI) by early in the 21st century. For the past twenty-five years, progress toward this goal has been made by continually scaling down device technology. Unfortunately, this trend cannot continue to the point of producing arbitrarily small device sizes. One possible solution to this problem that is currently under intensive study is the relatively new area of quantum devices. Quantum devices represent a new class of microelectronic devices that operate by utilizing the wave-like nature (reflection, refraction, and confinement) of electrons together with the laws of quantum mechanics to construct useful devices. One difficulty associated with these structures is the absence of measurement techniques that can fully characterize carrier transport in such devices. This thesis addresses this need by focusing on the study of carrier transport in quantum semiconductor heterostructures using a relatively new and versatile measurement technique known as ballistic electron emission spectroscopy (BEES). To achieve this goal, a systematic approach that encompasses a set of progressively more complex structures is utilized. First, the simplest BEES structure possible, the metal/semiconductor interface, is thoroughly investigated in order to provide a foundation for measurements on more the complex structures. By modifying the semiclassical model commonly used to describe the experimental BEES spectrum, a very complete and accurate description of the basic structure has been achieved. Next, a very simple semiconductor heterostructure, a Ga1-xAlxAs single-barrier structure, was measured and analyzed. Low-temperature measurements on this structure were used to investigate the band structure and electron-wave interference effects in the Ga1-xAlxAs single barrier structure. These measurements are extended to a simple quantum device by designing, measuring, and analyzing a set of complementary electron-wave Fabry-Perot quantum interference filters which included both a half- and a quarter-electron-wavelength resonant device. High-resolution, low noise, BEES spectra obtained on these devices at low-temperature were used to measure the zero-bias electron transmittance as a function of injected energy for these resonant devices. Finally, by analyzing BEES spectra taken at various spatial locations, one monolayer variations in the thickness of a buried quantum well have been detected.

Quantitative determination of the clustered silicon concentration in substoichiometric silicon oxide layer

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

Spinella, Corrado; Bongiorno, Corrado; Nicotra, Giuseppe

2005-07-25

We present an analytical methodology, based on electron energy loss spectroscopy (EELS) and energy-filtered transmission electron microscopy, which allows us to quantify the clustered silicon concentration in annealed substoichiometric silicon oxide layers, deposited by plasma-enhanced chemical vapor deposition. The clustered Si volume fraction was deduced from a fit to the experimental EELS spectrum using a theoretical description proposed to calculate the dielectric function of a system of spherical particles of equal radii, located at random in a host material. The methodology allowed us to demonstrate that the clustered Si concentration is only one half of the excess Si concentration dissolvedmore » in the layer.« less

Historical perspective on computer development and glossary of terms.

PubMed

Honeyman, J C; Dwyer, S J

1993-01-01

This article contains a concise history of the development of mechanical and electronic computers, descriptions of the milestones in software development, discussion of the introduction and adoption of computers in radiology, and a glossary of computer terms used frequently in radiology. One of the earliest devices designed to mechanize calculations was the calculating clock, built in 1623. The first programmable electronic computer, the ENIAC (electronic numerical integration and computer), was completed in 1945 at the University of Pennsylvania. Software has developed from early machine language through fourth-generation languages and graphic user interfaces used today. The computer was introduced to radiology initially in the 1960s in nuclear medicine and is now incorporated in many digital imaging modalities throughout radiology. The development of picture archiving and communication systems has resulted in the implementation of several totally digital departments of radiology.

Electron Collision Processes with Carbon Dioxide: Resolving Long-Standing Paradoxes

NASA Astrophysics Data System (ADS)

Rescigno, T. N.; Haxton, D. J.; McCurdy, C. W.

2012-10-01

The principal features of low-energy electron-CO2 collisions have been known and studied for over forty years. The scattering is characterized by a rapid rise in the total cross section below 1 eV, anomalous threshold behavior for excitation of symmetric stretch and bending vibrational modes, resonant vibrational excitation near 4 eV with weak ``boomerang'' structure in the excitation cross sections and dissociative electron attachment cross sections leading to CO + O^- which peak near 4 eV and 8 eV and have angular distributions which show large deviations from axial recoil. The nuclear dynamics associated with all these features is intrinsically polyatomic in nature and cannot be described with one-dimensional models. The present study provides a consistent description of all these phenomena and resolves a number long-standing paradoxes and misconceptions found in the extant literature.

1999 NSREC Short Course: Proton Effects and Test Issues for Satellite Designers: Displacement Effects. Section 4

NASA Technical Reports Server (NTRS)

Marshall, Cheryl J.; Marshall, Paul W.

1999-01-01

This portion of the Short Course is divided into two segments to separately address the two major proton-related effects confronting satellite designers: ionization effects and displacement damage effects. While both of these topics are deeply rooted in "traditional" descriptions of space radiation effects, there are several factors at play to cause renewed concern for satellite systems being designed today. For example, emphasis on Commercial Off-The-Shelf (COTS) technologies in both commercial and government systems increases both Total Ionizing Dose (TID) and Single Event Effect (SEE) concerns. Scaling trends exacerbate the problems, especially with regard to SEEs where protons can dominate soft error rates and even cause destructive failure. In addition, proton-induced displacement damage at fluences encountered in natural space environments can cause degradation in modern bipolar circuitry as well as in many emerging electronic and opto-electronic technologies.

Many-body dispersion effects in the binding of adsorbates on metal surfaces

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

Maurer, Reinhard J.; Ruiz, Victor G.; Tkatchenko, Alexandre

2015-09-14

A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic–inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding ofmore » adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate–surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches.« less

Collective behaviours: from biochemical kinetics to electronic circuits

PubMed Central

Agliari, Elena; Barra, Adriano; Burioni, Raffaella; Di Biasio, Aldo; Uguzzoni, Guido

2013-01-01

In this work we aim to highlight a close analogy between cooperative behaviors in chemical kinetics and cybernetics; this is realized by using a common language for their description, that is mean-field statistical mechanics. First, we perform a one-to-one mapping between paradigmatic behaviors in chemical kinetics (i.e., non-cooperative, cooperative, ultra-sensitive, anti-cooperative) and in mean-field statistical mechanics (i.e., paramagnetic, high and low temperature ferromagnetic, anti-ferromagnetic). Interestingly, the statistical mechanics approach allows a unified, broad theory for all scenarios and, in particular, Michaelis-Menten, Hill and Adair equations are consistently recovered. This framework is then tested against experimental biological data with an overall excellent agreement. One step forward, we consistently read the whole mapping from a cybernetic perspective, highlighting deep structural analogies between the above-mentioned kinetics and fundamental bricks in electronics (i.e. operational amplifiers, flashes, flip-flops), so to build a clear bridge linking biochemical kinetics and cybernetics. PMID:24322327

Role of spin-orbit coupling in the electronic structure of Ir O2

NASA Astrophysics Data System (ADS)

Das, Pranab Kumar; Sławińska, Jagoda; Vobornik, Ivana; Fujii, Jun; Regoutz, Anna; Kahk, Juhan M.; Scanlon, David O.; Morgan, Benjamin J.; McGuinness, Cormac; Plekhanov, Evgeny; Di Sante, Domenico; Huang, Ying-Sheng; Chen, Ruei-San; Rossi, Giorgio; Picozzi, Silvia; Branford, William R.; Panaccione, Giancarlo; Payne, David J.

2018-06-01

The delicate interplay of electronic charge, spin, and orbital degrees of freedom is in the heart of many novel phenomena across the transition metal oxide family. Here, by combining high-resolution angle-resolved photoemission spectroscopy and first principles calculations (with and without spin-orbit coupling), the electronic structure of the rutile binary iridate, Ir O2 , is investigated. The detailed study of electronic bands measured on a high-quality single crystalline sample and use of a wide range of photon energy provide a huge improvement over the previous studies. The excellent agreement between theory and experimental results shows that the single-particle DFT description of Ir O2 band structure is adequate, without the need of invoking any treatment of correlation effects. Although many observed features point to a 3D nature of the electronic structure, clear surface effects are revealed. The discussion of the orbital character of the relevant bands crossing the Fermi level sheds light on spin-orbit-coupling-driven phenomena in this material, unveiling a spin-orbit-induced avoided crossing, a property likely to play a key role in its large spin Hall effect.

Eulerian simulations of collisional effects on electrostatic plasma waves

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

Pezzi, Oreste; Valentini, Francesco; Perrone, Denise

2013-09-15

The problem of collisions in a plasma is a wide subject with a huge historical literature. In fact, the description of realistic plasmas is a tough problem to attack, both from the theoretical and the numerical point of view. In this paper, a Eulerian time-splitting algorithm for the study of the propagation of electrostatic waves in collisional plasmas is presented. Collisions are modeled through one-dimensional operators of the Fokker-Planck type, both in linear and nonlinear forms. The accuracy of the numerical code is discussed by comparing the numerical results to the analytical predictions obtained in some limit cases when tryingmore » to evaluate the effects of collisions in the phenomenon of wave plasma echo and collisional dissipation of Bernstein-Greene-Kruskal waves. Particular attention is devoted to the study of the nonlinear Dougherty collisional operator, recently used to describe the collisional dissipation of electron plasma waves in a pure electron plasma column [M. W. Anderson and T. M. O'Neil, Phys. Plasmas 14, 112110 (2007)]. Finally, for the study of collisional plasmas, a recipe to set the simulation parameters in order to prevent the filamentation problem can be provided, by exploiting the property of velocity diffusion operators to smooth out small velocity scales.« less

New constraints for low-momentum electronic excitations in condensed matter: fundamental consequences from classical and quantum dielectric theory.

PubMed

Chantler, C T; Bourke, J D

2015-11-18

We present new constraints for the transportation behaviour of low-momentum electronic excitations in condensed matter systems, and demonstrate that these have both a fundamental physical interpretation and a significant impact on the description of low-energy inelastic electron scattering. The dispersion behaviour and characteristic lifetime properties of plasmon and single-electron excitations are investigated using popular classical, semi-classical and quantum dielectric models. We find that, irrespective of constrained agreement to the well known high-momentum and high-energy Bethe ridge limit, standard descriptions of low-momentum electron excitations are inconsistent and unphysical. These observations have direct impact on calculations of transport properties such as inelastic mean free paths, stopping powers and escape depths of charged particles in condensed matter systems.

Splitting of electrons and violation of the Luttinger sum rule

NASA Astrophysics Data System (ADS)

Quinn, Eoin

2018-03-01

We obtain a controlled description of a strongly correlated regime of electronic behavior. We begin by arguing that there are two ways to characterize the electronic degree of freedom, either by the canonical fermion algebra or the graded Lie algebra su (2 |2 ) . The first underlies the Fermi liquid description of correlated matter, and we identify a regime governed by the latter. We exploit an exceptional central extension of su (2 |2 ) to employ a perturbative scheme recently developed by Shastry and obtain a series of successive approximations for the electronic Green's function. We then focus on the leading approximation, which reveals a splitting in two of the electronic dispersion. The Luttinger sum rule is violated, and a Mott metal-insulator transition is exhibited. We offer a perspective.

Effects of perceived descriptive norms on corrupt intention: The mediating role of moral disengagement.

PubMed

Zhao, Huanhuan; Zhang, Heyun; Xu, Yan

2017-01-31

The present study attempts to examine the effect of perceived descriptive norms on corrupt intention (e.g., bribe-taking intention) and then further explore the psychological mechanism underlying this effect. Based on social cognitive theory, we established a mediation model in which moral disengagement partially mediated the link between perceived descriptive norms and corrupt intention. In Study 1, participants (N = 690) completed a series of questionnaires, and the results demonstrated that, while perceived descriptive norms were positively associated with corrupt intention, it was partially mediated by moral disengagement. In Study 2, we conducted a priming experiment (N = 161) to test the causal relationship and psychological mechanism between perceived descriptive norms and corrupt intention. The results revealed that perceived descriptive norms triggered the propensity of individuals to morally disengage, which in turn, partially increased their corrupt intention. This study not only extends previous research by providing evidence that moral disengagement may be one of the reasons why perceived descriptive norms facilitate corrupt intention, but also suggests that reshaping normative beliefs and preventing the moral disengagement of individuals may be the effective ways to curb corrupt behaviours. © 2017 International Union of Psychological Science.

3d-4f magnetic interaction with density functional theory plus u approach: local Coulomb correlation and exchange pathways.

PubMed

Zhang, Yachao; Yang, Yang; Jiang, Hong

2013-12-12

The 3d-4f exchange interaction plays an important role in many lanthanide based molecular magnetic materials such as single-molecule magnets and magnetic refrigerants. In this work, we study the 3d-4f magnetic exchange interactions in a series of Cu(II)-Gd(III) (3d(9)-4f(7)) dinuclear complexes based on the numerical atomic basis-norm-conserving pseudopotential method and density functional theory plus the Hubbard U correction approach (DFT+U). We obtain improved description of the 4f electrons by including the semicore 5s5p states in the valence part of the Gd-pseudopotential. The Hubbard U correction is employed to treat the strongly correlated Cu-3d and Gd-4f electrons, which significantly improve the agreement of the predicted exchange constants, J, with experiment, indicating the importance of accurate description of the local Coulomb correlation. The high efficiency of the DFT+U approach enables us to perform calculations with molecular crystals, which in general improve the agreement between theory and experiment, achieving a mean absolute error smaller than 2 cm(-1). In addition, through analyzing the physical effects of U, we identify two magnetic exchange pathways. One is ferromagnetic and involves an interaction between the Cu-3d, O-2p (bridge ligand), and the majority-spin Gd-5d orbitals. The other one is antiferromagnetic and involves Cu-3d, O-2p, and the empty minority-spin Gd-4f orbitals, which is suppressed by the planar Cu-O-O-Gd structure. This study demonstrates the accuracy of the DFT+U method for evaluating the 3d-4f exchange interactions, provides a better understanding of the exchange mechanism in the Cu(II)-Gd(III) complexes, and paves the way for exploiting the magnetic properties of the 3d-4f compounds containing lanthanides other than Gd.

Equivalent circuit-level model of quantum cascade lasers with integrated hot-electron and hot-phonon effects

NASA Astrophysics Data System (ADS)

Yousefvand, H. R.

2017-12-01

We report a study of the effects of hot-electron and hot-phonon dynamics on the output characteristics of quantum cascade lasers (QCLs) using an equivalent circuit-level model. The model is developed from the energy balance equation to adopt the electron temperature in the active region levels, the heat transfer equation to include the lattice temperature, the nonequilibrium phonon rate to account for the hot phonon dynamics and simplified two-level rate equations to incorporate the carrier and photon dynamics in the active region. This technique simplifies the description of the electron-phonon interaction in QCLs far from the equilibrium condition. Using the presented model, the steady and transient responses of the QCLs for a wide range of sink temperatures (80 to 320 K) are investigated and analysed. The model enables us to explain the operating characteristics found in QCLs. This predictive model is expected to be applicable to all QCL material systems operating in pulsed and cw regimes.

Computed versus measured ion velocity distribution functions in a Hall effect thruster

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

Garrigues, L.; CNRS, LAPLACE, F-31062 Toulouse; Mazouffre, S.

2012-06-01

We compare time-averaged and time-varying measured and computed ion velocity distribution functions in a Hall effect thruster for typical operating conditions. The ion properties are measured by means of laser induced fluorescence spectroscopy. Simulations of the plasma properties are performed with a two-dimensional hybrid model. In the electron fluid description of the hybrid model, the anomalous transport responsible for the electron diffusion across the magnetic field barrier is deduced from the experimental profile of the time-averaged electric field. The use of a steady state anomalous mobility profile allows the hybrid model to capture some properties like the time-averaged ion meanmore » velocity. Yet, the model fails at reproducing the time evolution of the ion velocity. This fact reveals a complex underlying physics that necessitates to account for the electron dynamics over a short time-scale. This study also shows the necessity for electron temperature measurements. Moreover, the strength of the self-magnetic field due to the rotating Hall current is found negligible.« less

Discriminating aging and protein-to-fat ratio in Cheddar cheese using sensory analysis and a potentiometric electronic tongue.

PubMed

Lipkowitz, Jackie B; Ross, Carolyn F; Diako, Charles; Smith, Denise M

2018-03-01

The objectives of this study were to evaluate the flavor and taste attributes of full-fat Cheddar cheeses with different protein-to-fat ratios (PFR) over aging time using a descriptive sensory analysis panel and a consumer panel, and to correlate these attributes with instrumental parameters obtained by the potentiometric electronic tongue. Three Cheddar cheese formulations (PFR of 0.74, 0.85, and 1.01) were produced in triplicate and composition was verified. Cheese was aged at 7.2°C and evaluated at 2, 5, 8, 10, 11, and 12 mo by a trained panel (n = 10) for 8 flavor and 5 taste attributes and using an electronic tongue for 7 nonvolatile taste attributes. Cheese aged for 12 mo was also evaluated by a consumer sensory panel for liking and intensity attributes. Principal component analysis was performed to discriminate cheese based on aging time and PFR, whereas correlation between sensory and instrumental attributes was assessed using partial least squares regression. Descriptive sensory analysis of flavor and taste attributes differentiated Cheddar cheeses over aging time, but not among PFR formulations. The electronic tongue distinguished changes among cheese samples due to PFR formulation and aging time. The electronic tongue proved successful in characterizing the nonvolatile flavor components in Cheddar cheese and correlated with taste perceptions measured by descriptive sensory analysis. Consumer evaluations showed distinctive attribute profiles for the 3 PFR Cheddar cheese formulations. Overall, higher fat content was associated with increased flavor intensities in Cheddar cheese and drove consumer acceptability and purchase intent ratings. The electronic tongue detected smaller changes in tastes (bitter, metallic, salty, sour, spicy, sweet, and umami) of the 3 PFR formulations over time when compared with the trained panelists, who detected no differences, suggesting that the electronic tongue may be more sensitive to tastants than humans and may have the capability for early detection or identification of problems in a batch of cheese during aging. Results suggest taste quality of cheese may be monitored using the electronic tongue with greater sensitivity than a trained panel, and may be more objective, rapid, and cost effective than human panelists. Copyright © 2018 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Ultrafast absorption of intense x rays by nitrogen molecules

NASA Astrophysics Data System (ADS)

Buth, Christian; Liu, Ji-Cai; Chen, Mau Hsiung; Cryan, James P.; Fang, Li; Glownia, James M.; Hoener, Matthias; Coffee, Ryan N.; Berrah, Nora

2012-06-01

We devise a theoretical description for the response of nitrogen molecules (N2) to ultrashort and intense x rays from the free electron laser Linac Coherent Light Source (LCLS). We set out from a rate-equation description for the x-ray absorption by a nitrogen atom. The equations are formulated using all one-x-ray-photon absorption cross sections and the Auger and radiative decay widths of multiply-ionized nitrogen atoms. Cross sections are obtained with a one-electron theory and decay widths are determined from ab initio computations using the Dirac-Hartree-Slater (DHS) method. We also calculate all binding and transition energies of nitrogen atoms in all charge states with the DHS method as the difference of two self-consistent field (SCF) calculations (ΔSCF method). To describe the interaction with N2, a detailed investigation of intense x-ray-induced ionization and molecular fragmentation are carried out. As a figure of merit, we calculate ion yields and the average charge state measured in recent experiments at the LCLS. We use a series of phenomenological models of increasing sophistication to unravel the mechanisms of the interaction of x rays with N2: a single atom, a symmetric-sharing model, and a fragmentation-matrix model are developed. The role of the formation and decay of single and double core holes, the metastable states of N_2^{2+}, and molecular fragmentation are explained.

Unraveling resistive versus collisional contributions to relativistic electron beam stopping power in cold-solid and in warm-dense plasmas

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

Vauzour, B.; Laboratoire d'Optique Appliquée, ENSTA-CNRS-Ecole Polytechnique, UMR 7639, 91761 Palaiseau; Debayle, A.

2014-03-15

We present results on laser-driven relativistic electron beam propagation through aluminum samples, which are either solid and cold or compressed and heated by laser-induced shock. A full numerical description of fast electron generation and transport is found to reproduce the experimental absolute K{sub α} yield and spot size measurements for varying target thicknesses, and to sequentially quantify the collisional and resistive electron stopping powers. The results demonstrate that both stopping mechanisms are enhanced in compressed Al samples and are attributed to the increase in the medium density and resistivity, respectively. For the achieved time- and space-averaged electronic current density, 〈j{submore » h}〉∼8×10{sup 10} A/cm{sup 2} in the samples, the collisional and resistive stopping powers in warm and compressed Al are estimated to be 1.5 keV/μm and 0.8 keV/μm, respectively. By contrast, for cold and solid Al, the corresponding estimated values are 1.1 keV/μm and 0.6 keV/μm. Prospective numerical simulations involving higher j{sub h} show that the resistive stopping power can reach the same level as the collisional one. In addition to the effects of compression, the effect of the transient behavior of the resistivity of Al during relativistic electron beam transport becomes progressively more dominant, and for a significantly high current density, j{sub h}∼10{sup 12} A/cm{sup 2}, cancels the difference in the electron resistive stopping power (or the total stopping power in units of areal density) between solid and compressed samples. Analytical calculations extend the analysis up to j{sub h}=10{sup 14} A/cm{sup 2} (representative of the full-scale fast ignition scenario of inertial confinement fusion), where a very rapid transition to the Spitzer resistivity regime saturates the resistive stopping power, averaged over the electron beam duration, to values of ∼1 keV/μm.« less

Dirac electrons in quantum rings

NASA Astrophysics Data System (ADS)

Gioia, L.; Zülicke, U.; Governale, M.; Winkler, R.

2018-05-01

We consider quantum rings realized in materials where the dynamics of charge carriers mimics that of two-dimensional (2D) Dirac electrons. A general theoretical description of the ring-subband structure is developed that applies to a range of currently available 2D systems, including graphene, transition-metal dichalcogenides, and narrow-gap semiconductor quantum wells. We employ the scattering-matrix approach to calculate the electronic two-terminal conductance through the ring and investigate how it is affected by Dirac-electron interference. The interplay of pseudospin chirality and hard-wall confinement is found to distinctly affect the geometric phase that is experimentally accessible in mesoscopic-conductance measurements. We derive an effective Hamiltonian for the azimuthal motion of charge carriers in the ring that yields deeper insight into the physical origin of the observed transport effects, including the unique behavior exhibited by the lowest ring subband in the normal and topological (i.e., band-inverted) regimes. Our paper provides a unified approach to characterizing confined Dirac electrons, which can be used to explore the design of valley- and spintronic devices based on quantum interference and the confinement-tunable geometric phase.

Converting sunlight into audible sound by means of the photoacoustic effect: The Heliophone.

PubMed

Roozen, N B; Glorieux, C; Liu, L; Rychtáriková, M; Van der Donck, T; Jacobs, A

2016-09-01

One hundred and thirty-five years after Alexander Graham Bell and his assistant Charles Sumner Tainter explored the photoacoustic effect, and about 40 years after Rosencwaig and Gersho modeled the effect in a photoacoustic cell configuration, the phenomenon is revisited in a "Heliophone" device that converts sunlight into sound. The light is focused on a carbon blackened copper coated Kapton foil in an acoustic cell by means of a compound parabolic collimator, and its intensity is modulated by a mechanical chopper. A horn is employed to make the sound audible without electronic amplification. The description of the photoacoustic effect that was introduced by Rosencwaig and Gersho is extended to a cell-horn configuration, in which the periodically heated air above the foil acts as an oscillating piston, driving acoustic waves in the horn. The pressure in the cavity-horn assembly is calculated by considering the air layer piston as an equivalent volume velocity source. The importance of the carbon black (soot) layer to enhance light absorption, but above all to enhance the photothermal excitation efficiency, is elucidated by means of an experimentally supported physical model.

Accurate atomistic first-principles calculations of electronic stopping

DOE PAGES

Schleife, André; Kanai, Yosuke; Correa, Alfredo A.

2015-01-20

In this paper, we show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate nonadiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad hoc parameters such as effective charges, or assumptions about the dielectric function. Finally, our work clearlymore » shows that this atomistic first-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling versus off-channeling) in a wide range of projectile velocities.« less

Spin-orbit coupled systems in the atomic limit: rhenates, osmates, iridates

NASA Astrophysics Data System (ADS)

Paramekanti, Arun; Singh, David J.; Yuan, Bo; Casa, Diego; Said, Ayman; Kim, Young-June; Christianson, A. D.

2018-06-01

Motivated by RIXS experiments on a wide range of complex heavy oxides, including rhenates, osmates, and iridates, we discuss the theory of RIXS for site-localized t2 g orbital systems with strong spin-orbit coupling. For such systems, we present exact diagonalization results for the spectrum at different electron fillings, showing that it accesses "single-particle" and "multiparticle" excitations. This leads to a simple picture for the energies and intensities of the RIXS spectra in Mott insulators such as double perovskites which feature highly localized electrons, and yields estimates of the spin-orbit coupling and Hund's coupling in correlated 5 d oxides. We present new higher resolution RIXS data at the Re L3 edge in Ba2YReO6 which finds a previously unresolved peak splitting, providing further confirmation of our theoretical predictions. Using ab initio electronic structure calculations on Ba2M ReO6 (with M =Re , Os, Ir) we show that while the atomic limit yields a reasonable effective Hamiltonian description of the experimental observations, effects such as t2 g-eg interactions and hybridization with oxygen are important. Our ab initio estimate for the strength of the intersite exchange coupling shows that, compared to the d3 systems, the exchange is one or two orders of magnitude weaker in the d2 and d4 materials, which may partly explain the suppression of long-range magnetic order in the latter compounds. As a way to interpolate between the site-localized picture and our electronic structure band calculations, we discuss the spin-orbital levels of the M O6 cluster. This suggests a possible role for intracluster excitons in Ba2YIrO6 which may lead to a weak breakdown of the atomic Jeff=0 picture and to small magnetic moments.

Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

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

Zhang, Yachao, E-mail: yczhang@nano.gznc.edu.cn

2014-12-07

A first-principles study of critical temperatures (T{sub c}) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the T{sub c} of a pair of iron(II) SCO molecular crystals (αmore » and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔE{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T{sub c} by exploiting the ΔH/T − T and ΔS − T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.« less

1,3-Diphenylisobenzofuran: a Model Chromophore for Singlet Fission

DOE PAGES

Johnson, Justin C.; Michl, Josef

2017-09-11

In this review we first provide an introductory description of the singlet fission phenomenon and then describe the ground and electronically excited states of the parent 1,3-diphenylisobenzofuran chromophore (1) and about a dozen of its derivatives. A discussion of singlet fission in thin polycrystalline layers of these materials follows. The highest quantum yield of triplet formation by singlet fission, 200% at 80 K, is found in one of the two known crystal modification of the parent. In the other modification and in many derivatives, excimer formation competes successfully and triplet yields are low. A description of solution photophysics of covalentmore » dimers is described in the next section. Triplet yields are very low, but interesting phenomena are uncovered. One is an observation of a separated-charges (charge-transfer) intermediate in highly polar solvents. The other is an observation of excitation isomerism in both singlet and triplet states, where in one isomer the excitation is delocalized over both halves of the covalent dimer, whereas in the other it is localized on one of the halves. Finally, in the last section we present the operation of a simple device illustrating the use of triplets generated by singlet fission for charge separation.« less

Kappa-Electrons Downstream of the Solar Wind Termination Shock

NASA Astrophysics Data System (ADS)

Fahr, H. J.

2017-12-01

A theoretical description of the solar wind electron distribution function downstream of the termination shock under the influence of the shock-induced injection of overshooting KeV-energetic electrons will be presented. A kinetic phasespace transport equation in the bulk frame of the heliosheath plasma flow is developed for the solar wind electrons, taking into account shock-induced electron injection, convective changes, magnetic cooling processes and whistler wave-induced energy diffusion. Assuming that the local electron distribution under the prevailing Non-LTE conditions can be represented by a local kappa function with a local kappa parameter that varies with the streamline coordinates, we determine the parameters of the resulting, initial kappa distribution for the downstream electrons. From this initial function spectral electron fluxes can be derived and can be compared with those measured by the VOYAGER-1 spacecraft in the range between 40 to 70 KeV. It can then be shown that with kappa values around kappa = 6 one can in fact fit these data very satisfactorily. In addition it is shown that for isentropic electron flows kappa-distributed electrons have to undergo simultaneous changes of both parameters, i.e. kappa and theta, of the electron kappa function. It is also shown then that under the influence of energy sinks and sources the electron flux becomes non-isentropic with electron entropies changing along the streamline.

Impact of finite temperatures on the transport properties of Gd from first principles

NASA Astrophysics Data System (ADS)

Chadova, K.; Mankovsky, S.; Minár, J.; Ebert, H.

2017-03-01

Finite-temperature effects have a pronounced impact on the transport properties of solids. In magnetic systems, besides the scattering of conduction electrons by impurities and phonons, an additional scattering source coming from the magnetic degrees of freedom must be taken into account. A first-principle scheme which treats all these scattering effects on equal footing was recently suggested within the framework of the multiple scattering formalism. Employing the alloy analogy model treated by means of the CPA, thermal lattice vibrations and spin fluctuations are effectively taken into account. In the present work the temperature dependence of the longitudinal resistivity and the anomalous Hall effect in the strongly correlated metal Gd is considered. The comparison with experiments demonstrates that the proposed numerical scheme does provide an adequate description of the electronic transport at finite temperatures.

A room with a viewpoint revisited: descriptive norms and hotel guests' towel reuse behavior.

PubMed

Bohner, Gerd; Schlüter, Lena E

2014-01-01

Field experiments on descriptive norms as a means to increase hotel guests' towel reuse [1] were replicated and extended. In two hotels in Germany (Study 1: N = 724; Study 2: N = 204), descriptive norm messages suggesting that 75% of guests had reused their towels, or a standard message appealing to environmental concerns, were placed in guests' bathrooms. Descriptive norm messages varied in terms of proximity of the reference group ("hotel guests" vs. "guests in this room") and temporal proximity (currently vs. two years previous). Reuse of towels was unobtrusively recorded. Results showed that reuse rates were high overall and that both standard and descriptive norm messages increased reuse rates compared to a no-message baseline. However, descriptive norm messages were not more effective than the standard message, and effects of proximity were inconsistent across studies. Discussion addresses cultural and conceptual issues in comparing the present findings with previous ones.

Charge Catastrophe and Dielectric Breakdown During Exposure of Organic Thin Films to Low-Energy Electron Radiation

NASA Astrophysics Data System (ADS)

Thete, A.; Geelen, D.; van der Molen, S. J.; Tromp, R. M.

2017-12-01

The effects of exposure to ionizing radiation are central in many areas of science and technology, including medicine and biology. Absorption of UV and soft-x-ray photons releases photoelectrons, followed by a cascade of lower energy secondary electrons with energies down to 0 eV. While these low energy electrons give rise to most chemical and physical changes, their interactions with soft materials are not well studied or understood. Here, we use a low energy electron microscope to expose thin organic resist films to electrons in the range 0-50 eV, and to analyze the energy distribution of electrons returned to the vacuum. We observe surface charging that depends strongly and nonlinearly on electron energy and electron beam current, abruptly switching sign during exposure. Charging can even be sufficiently severe to induce dielectric breakdown across the film. We provide a simple but comprehensive theoretical description of these phenomena, identifying the presence of a cusp catastrophe to explain the sudden switching phenomena seen in the experiments. Surprisingly, the films undergo changes at all incident electron energies, starting at ˜0 eV .

A Crystal Field Approach to Orbitally Degenerate SMMs: Beyond the Spin-Only Hamiltonian

NASA Astrophysics Data System (ADS)

Bhaskaran, Lakshmi; Marriott, Katie; Murrie, Mark; Hill, Stephen

Single-Molecule Magnets (SMMs) with large magnetization reversal barriers are promising candidates for high-density information storage. Recently, a large uniaxial magnetic anisotropy was observed for a mononuclear trigonal bipyramidal (TBP) [NiIICl3(Me-abco)2] SMM. High-field EPR studies analyzed on the basis of a spin-only Hamiltonian give ¦D¦>400 cm-1, which is close to the spin-orbit coupling parameter λ = 668 cm-1 for NiII, suggesting an orbitally degenerate ground state. The spin-only description is ineffective in this limit, necessitating the development of a model that includes the orbital moment. Here we describe a phenomenological approach that takes into account a full description of crystal field, electron-electron repulsion and spin-orbit coupling effects on the ground state of a NiII ion in a TBP coordination geometry. The model is in good agreement with the high-field EPR experiments, validating its use for spectroscopic studies of orbitally degenerate molecular nanomagnets. This work was supported by the NSF (DMR-1309463).

When less is more: the consequences of affective primacy for subliminal priming effects.

PubMed

Stapel, Diederik A; Koomen, Willem

2005-09-01

This research investigates the consequences of the notion that one can distinguish early-evaluative (when exposure is short) and late-descriptive reactions (when exposure is long) to subliminally primed trait concepts. In three studies, it was found that the evaluative effects instigated by short exposure to primed concepts were bigger than the evaluative + descriptive effects instigated by long exposure: Less is more. Only when exposure was short, target interpretations were accompanied by evaluative inferences (Studies 1 and 3). Similarly, only when exposure was short, descriptively inapplicable trait primes affected the interpretation of an ambiguous target (Studies 2 and 3).

Impurity effects on electrical conductivity of doped bilayer graphene in the presence of a bias voltage

NASA Astrophysics Data System (ADS)

E, Lotfi; H, Rezania; B, Arghavaninia; M, Yarmohammadi

2016-07-01

We address the electrical conductivity of bilayer graphene as a function of temperature, impurity concentration, and scattering strength in the presence of a finite bias voltage at finite doping, beginning with a description of the tight-binding model using the linear response theory and Green’s function approach. Our results show a linear behavior at high doping for the case of high bias voltage. The effects of electron doping on the electrical conductivity have been studied via changing the electronic chemical potential. We also discuss and analyze how the bias voltage affects the temperature behavior of the electrical conductivity. Finally, we study the behavior of the electrical conductivity as a function of the impurity concentration and scattering strength for different bias voltages and chemical potentials respectively. The electrical conductivity is found to be monotonically decreasing with impurity scattering strength due to the increased scattering among electrons at higher impurity scattering strength.

Operation and Maintenance Manual, TECS 18.

DTIC Science & Technology

1978-11-01

width modulated variable output voltage and frequency using a three-phase transistor bridge circuit . Reduced power line electromagnetic interference...Description 3-1 Section II. Circuit Fundamentals 3-1 Section III. System Description 3-2 CHAPTER 4. Protection and Maintenance 4-1 Section I. Internal...Number I-la TECS 18 Electronic Module Location-Evaporator Side 1-3 1-lb TECS 18 Electronic Module Location-Condenser Side 1-4 1-2 Remote Control Panel 1-5

Measurement of two-photon exchange effect by comparing elastic e ± p cross sections

DOE PAGES

Rimal, D.; Adikaram, D.; Raue, B. A.; ...

2017-06-01

Here, the electromagnetic form factors of the proton measured by unpolarized and polarized electron scattering experiments show a significant disagreement that grows with the squared four momentum transfer (more » $$Q^{2}$$). Calculations have shown that the two measurements can be largely reconciled by accounting for the contributions of two-photon exchange (TPE). TPE effects are not typically included in the standard set of radiative corrections since theoretical calculations of the TPE effects are highly model dependent, and, until recently, no direct evidence of significant TPE effects has been observed. We measured the ratio of positron-proton to electron-proton elastic-scattering cross sections in order to determine the TPE contribution to elastic electron-proton scattering and thereby resolve the proton electric form factor discrepancy. We produced a mixed simultaneous electron-positron beam in Jefferson Lab's Hall B by passing the 5.6 GeV primary electron beam through a radiator to produce a bremsstrahlung photon beam and then passing the photon beam through a convertor to produce electron/positron pairs. The mixed electron-positron (lepton) beam with useful energies from approximately 0.85 to 3.5 GeV then struck a 30-cm long liquid hydrogen (LH$$_2$$) target located within the CEBAF Large Acceptance Spectrometer (CLAS). By detecting both the scattered leptons and the recoiling protons we identified and reconstructed elastic scattering events and determined the incident lepton energy. A detailed description of the experiment is presented.« less

[Epilepsy and videogame: which physiopathological mechanisms to expect?].

PubMed

Masnou, P; Nahum-Moscovoci, L

1999-04-01

Video games may induce epileptic seizures in some subjects. Most of them have photosensitive epilepsy. The triggering factors are multiple: characteristics of the softwares, effects of the electronic screen and interactivity. The wide diffusion of the video games explain the large number of descriptions of videogame induced seizures. Historical aspects and an analysis of the underlying mechanisms of videogame induced seizures are presented.

Quasi-parallel whistler mode waves observed by THEMIS during near-earth dipolarizations

NASA Astrophysics Data System (ADS)

Le Contel, O.; Roux, A.; Jacquey, C.; Robert, P.; Berthomier, M.; Chust, T.; Grison, B.; Angelopoulos, V.; Sibeck, D.; Chaston, C. C.; Cully, C. M.; Ergun, B.; Glassmeier, K.-H.; Auster, U.; McFadden, J.; Carlson, C.; Larson, D.; Bonnell, J. W.; Mende, S.; Russell, C. T.; Donovan, E.; Mann, I.; Singer, H.

2009-06-01

We report on quasi-parallel whistler emissions detected by the near-earth satellites of the THEMIS mission before, during, and after local dipolarization. These emissions are associated with an electron temperature anisotropy α=T⊥e/T||e>1 consistent with the linear theory of whistler mode anisotropy instability. When the whistler mode emissions are observed the measured electron anisotropy varies inversely with β||e (the ratio of the electron parallel pressure to the magnetic pressure) as predicted by Gary and Wang (1996). Narrow band whistler emissions correspond to the small α existing before dipolarization whereas the broad band emissions correspond to large α observed during and after dipolarization. The energy in the whistler mode is leaving the current sheet and is propagating along the background magnetic field, towards the Earth. A simple time-independent description based on the Liouville's theorem indicates that the electron temperature anisotropy decreases with the distance along the magnetic field from the equator. Once this variation of α is taken into account, the linear theory predicts an equatorial origin for the whistler mode. The linear theory is also consistent with the observed bandwidth of wave emissions. Yet, the anisotropy required to be fully consistent with the observations is somewhat larger than the measured one. Although the discrepancy remains within the instrumental error bars, this could be due to time-dependent effects which have been neglected. The possible role of the whistler waves in the substorm process is discussed.

Integrating an Academic Electronic Health Record: Challenges and Success Strategies.

PubMed

Herbert, Valerie M; Connors, Helen

2016-08-01

Technology is increasing the complexity in the role of today's nurse. Healthcare organizations are integrating more health information technologies and relying on the electronic health record for data collection, communication, and decision making. Nursing faculty need to prepare graduates for this environment and incorporate an academic electronic health record into a nursing curriculum to meet student-program outcomes. Although the need exists for student preparation, some nursing programs are struggling with implementation, whereas others have been successful. To better understand these complexities, this project was intended to identify current challenges and success strategies of effective academic electronic health record integration into nursing curricula. Using Rogers' 1962 Diffusion of Innovation theory as a framework for technology adoption, a descriptive survey design was used to gain insights from deans and program directors of nursing schools involved with the national Health Informatics & Technology Scholars faculty development program or Cerner's Academic Education Solution Consortium, working to integrate an academic electronic health record in their respective nursing schools. The participants' experiences highlighted approaches used by these schools to integrate these technologies. Data from this project provide nursing education with effective strategies and potential challenges that should be addressed for successful academic electronic health record integration.

Radiation transport in kinetic simulations and the influence of photoemission on electron current in self-sustaining discharges

DOE PAGES

Fierro, Andrew S.; Moore, Christopher Hudson; Scheiner, Brett; ...

2017-01-12

A kinetic description for electronic excitation of helium for principal quantum number nmore » $$\\leqslant $$ 4 has been included into a particle-in-cell (PIC) simulation utilizing direct simulation Monte Carlo (DSMC) for electron-neutral interactions. The excited electronic levels radiate state-dependent photons with wavelengths from the extreme ultraviolet (EUV) to visible regimes. Photon wavelengths are chosen according to a Voigt distribution accounting for the natural, pressure, and Doppler broadened linewidths. This method allows for reconstruction of the emission spectrum for a non-thermalized electron energy distribution function (EEDF) and investigation of high energy photon effects on surfaces, specifically photoemission. A parallel plate discharge with a fixed field (i.e. space charge neglected) is used to investigate the effects of including photoemission for a Townsend discharge. When operating at a voltage near the self-sustaining discharge threshold, it is observed that the electron current into the anode is higher when including photoemission from the cathode than without even when accounting for self-absorption from ground state atoms. As a result, the photocurrent has been observed to account for as much as 20% of the total current from the cathode under steady-state conditions.« less

Low energy electrons and swift ion track structure in PADC

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

Fromm, Michel; Quinto, Michele A.; Weck, Philippe F.

The current work aims at providing an accurate description of the ion track-structure in poly-allyl dyglycol carbonate (PADC) by using an up-to-date Monte-Carlo code-called TILDA-V (a French acronym for Transport d’Ions Lourds Dans l’Aqua & Vivo). In this simulation the ion track-structure in PADC is mainly described in terms of ejected electrons with a particular attention done to the Low Energy Electrons (LEEs). After a brief reminder of the most important channels through which LEEs are prone to break a chemical bond, we will report on the simulated energetic distributions of LEEs along an ion track in PADC for particularmore » incident energies located on both sides of the Bragg-peak position. Lastly, based on the rare data dealing with LEEs interaction with polymers or organic molecules, we will emphasise the role played by the LEEs in the formation of a latent track in PADC, and more particularly the one played by the sub-ionization electrons.« less

Quantum-mechanical predictions of electron-induced ionization cross sections of DNA components

NASA Astrophysics Data System (ADS)

Champion, Christophe

2013-05-01

Ionization of biomolecules remains still today rarely investigated on both the experimental and the theoretical sides. In this context, the present work appears as one of the first quantum mechanical approaches providing a multi-differential description of the electron-induced ionization process of the main DNA components for impact energies ranging from the target ionization threshold up to about 10 keV. The cross section calculations are here performed within the 1st Born approximation framework in which the ejected electron is described by a Coulomb wave whereas the incident and the scattered electrons are both described by a plane wave. The biological targets of interest, namely, the DNA nucleobases and the sugar-phosphate backbone, are here described by means of the GAUSSIAN 09 system using the restricted Hartree-Fock method with geometry optimization. The theoretical predictions also obtained have shown a reasonable agreement with the experimental total ionization cross sections while huge discrepancies have been pointed out with existing theoretical models, mainly developed within a semi-classical framework.

Low energy electrons and swift ion track structure in PADC

DOE PAGES

Fromm, Michel; Quinto, Michele A.; Weck, Philippe F.; ...

2015-05-27

The current work aims at providing an accurate description of the ion track-structure in poly-allyl dyglycol carbonate (PADC) by using an up-to-date Monte-Carlo code-called TILDA-V (a French acronym for Transport d’Ions Lourds Dans l’Aqua & Vivo). In this simulation the ion track-structure in PADC is mainly described in terms of ejected electrons with a particular attention done to the Low Energy Electrons (LEEs). After a brief reminder of the most important channels through which LEEs are prone to break a chemical bond, we will report on the simulated energetic distributions of LEEs along an ion track in PADC for particularmore » incident energies located on both sides of the Bragg-peak position. Lastly, based on the rare data dealing with LEEs interaction with polymers or organic molecules, we will emphasise the role played by the LEEs in the formation of a latent track in PADC, and more particularly the one played by the sub-ionization electrons.« less

Effective field theory models for nonviolent information transfer from black holes

NASA Astrophysics Data System (ADS)

Giddings, Steven B.; Shi, Yinbo

2014-06-01

Transfer of quantum information from the interior of a black hole to its atmosphere is described, in models based on effective field theory. This description illustrates that such transfer need not be violent to the semiclassical geometry or to infalling observers, and in particular can avoid producing a singular horizon or "firewall". One can specifically quantify the rate of information transfer and show that a rate necessary to unitarize black hole evaporation produces a relatively mild modification to the stress tensor near the horizon. In an exterior description of the transfer, the new interactions responsible for it are approximated by "effective sources" acting on fields in the black hole atmosphere. If the necessary interactions couple to general modes in the black hole atmosphere, one also finds a straightforward mechanism for information transfer rates to increase when a black hole is mined, avoiding paradoxical behavior. Correspondence limits are discussed, in the presence of such new interactions, for both small black holes and large ones; the near-horizon description of the latter is approximately that of Rindler space.

Unified first principles description from warm dense matter to ideal ionized gas plasma: electron-ion collisions induced friction.

PubMed

Dai, Jiayu; Hou, Yong; Yuan, Jianmin

2010-06-18

Electron-ion interactions are central to numerous phenomena in the warm dense matter (WDM) regime and at higher temperature. The electron-ion collisions induced friction at high temperature is introduced in the procedure of ab initio molecular dynamics using the Langevin equation based on density functional theory. In this framework, as a test for Fe and H up to 1000 eV, the equation of state and the transition of electronic structures of the materials with very wide density and temperature can be described, which covers a full range of WDM up to high energy density physics. A unified first principles description from condensed matter to ideal ionized gas plasma is constructed.

7 CFR 245.6 - Application, eligibility and certification of children for free and reduced price meals and free...

Code of Federal Regulations, 2012 CFR

2012-01-01

...) General requirements—content of application and descriptive materials. Each local educational agency, as... availability. In addition to the distribution of applications and descriptive materials in paper form as.... Descriptive materials may also be made available electronically by the local educational agency. (4...

7 CFR 245.6 - Application, eligibility and certification of children for free and reduced price meals and free...

Code of Federal Regulations, 2013 CFR

2013-01-01

...) General requirements—content of application and descriptive materials. Each local educational agency, as... availability. In addition to the distribution of applications and descriptive materials in paper form as.... Descriptive materials may also be made available electronically by the local educational agency. (4...

7 CFR 245.6 - Application, eligibility and certification of children for free and reduced price meals and free...

Code of Federal Regulations, 2014 CFR

2014-01-01

...) General requirements—content of application and descriptive materials. Each local educational agency, as... availability. In addition to the distribution of applications and descriptive materials in paper form as.... Descriptive materials may also be made available electronically by the local educational agency. (4...

Reduced electronic correlation effects in half substituted Ba(Fe1-xCox)2As2

NASA Astrophysics Data System (ADS)

Liu, Z.-H.; Yaresko, A. N.; Li, Y.; Evtushinsky, D. V.; Dai, P.-C.; Borisenko, S. V.

2018-06-01

We report a comprehensive study of the tridimensional nature and orbital character of the low-energy electronic structure in 50% Cobalt doped Ba(Fe1-xCox)2As2 (d6.5), by using polarization- and photon energy-dependent angle-resolved photoemission spectroscopy. An extra electron-like Fermi surface is observed around the Brillouin zone boundary compared with isoelectronic KyFe2-xSe2 (d6.5). The bands near the Fermi level (EF) are mainly derived from Fe/Co 3d t2g orbitals, revealing visible dispersions along the kz direction. In combination with the local density approximation and the dynamical mean-field theory calculations, we find that the As 4p bands are non-renormalized and the whole 3d band needs to be renormalized by a "single" factor of ˜1.6, indicating moderate electronic correlation effects. The "single" factor description of the correlation strength among the different 3d orbitals is also in sharp contrast to orbital-dependent correlation effects in BaFe2As2. Our findings indicate a remarkable reduction of correlation effects with little difference among 3d orbitals in BaFeCoAs2, due to the increased filling of the electronic 3d shell in the presence of significant Hund's coupling. The results support that the electronic correlation effects and multiple orbital physics play an important role in the superconductivity of the 122 system and in other ferropnictides.

Microscopic description of orbital-selective spin ordering in BaMn2As2

NASA Astrophysics Data System (ADS)

Craco, L.; Carara, S. S.

2018-05-01

Using generalized gradient approximation+dynamical mean-field theory, we provide a microscopic description of orbital-selective spin ordering in the tetragonal manganese pnictide BaMn2As2 . We demonstrate the coexistence of local moments and small band-gap electronic states in the parent compound. We also explore the role played by electron/hole doping, showing that the Mott insulating state is rather robust to small removal of electron charge carriers similar to cuprate oxide superconductors. Good qualitative accord between theory and angle-resolved photoemission as well as electrical transport provides support to our view of orbital-selective spin ordering in BaMn2As2 . Our proposal is expected to be an important step to understanding the emergent correlated electronic structure of materials with persisting ordered localized moments coexisting with Coulomb reconstructed nonmagnetic electronic states.

Observation of pseudogap in MgB2

NASA Astrophysics Data System (ADS)

Patil, S.; Medicherla, V. R. R.; Ali, Khadiza; Singh, R. S.; Manfrinetti, P.; Wrubl, F.; Dhar, S. K.; Maiti, Kalobaran

2017-11-01

We investigate the electronic structure of a specially prepared highly dense conventional high temperature superconductor, MgB2, employing high resolution photoemission spectroscopy. The spectral evolution close to the Fermi energy is commensurate to BCS descriptions as expected. However, the spectra in the wider energy range reveal the emergence of a pseudogap much above the superconducting transition temperature indicating an apparent departure from the BCS scenario. The energy scale of the pseudogap is comparable to the energy of the E2g phonon mode responsible for superconductivity in MgB2 and the pseudogap can be attributed to the effect of electron-phonon coupling on the electronic structure. These results reveal a scenario of the emergence of the superconducting gap within an electron-phonon coupling induced pseudogap and have significant implications in the study of high temperature superconductors.

Properties of coupled-cluster equations originating in excitation sub-algebras

NASA Astrophysics Data System (ADS)

Kowalski, Karol

2018-03-01

In this paper, we discuss properties of single-reference coupled cluster (CC) equations associated with the existence of sub-algebras of excitations that allow one to represent CC equations in a hybrid fashion where the cluster amplitudes associated with these sub-algebras can be obtained by solving the corresponding eigenvalue problem. For closed-shell formulations analyzed in this paper, the hybrid representation of CC equations provides a natural way for extending active-space and seniority number concepts to provide an accurate description of electron correlation effects. Moreover, a new representation can be utilized to re-define iterative algorithms used to solve CC equations, especially for tough cases defined by the presence of strong static and dynamical correlation effects. We will also explore invariance properties associated with excitation sub-algebras to define a new class of CC approximations referred to in this paper as the sub-algebra-flow-based CC methods. We illustrate the performance of these methods on the example of ground- and excited-state calculations for commonly used small benchmark systems.

Asymptotics of surface-plasmon redshift saturation at subnanometric separations

NASA Astrophysics Data System (ADS)

Schnitzer, Ory; Giannini, Vincenzo; Craster, Richard V.; Maier, Stefan A.

2016-01-01

Many promising nanophotonics endeavors hinge upon the unique plasmonic properties of nanometallic structures with narrow nonmetallic gaps, which support superconcentrated bonding modes that singularly redshift with decreasing separations. In this Rapid Communication, we present a descriptive physical picture, complemented by elementary asymptotic formulas, of a nonlocal mechanism for plasmon redshift saturation at subnanometric gap widths. Thus, by considering the electron-charge and field distributions in the close vicinity of the metal-vacuum interface, we show that nonlocality is asymptotically manifested as an effective potential discontinuity. For bonding modes in the near-contact limit, the latter discontinuity is shown to be effectively equivalent to a widening of the gap. As a consequence, the resonance-frequency near-contact asymptotics are a renormalization of the corresponding local ones. Specifically, the renormalization furnishes an asymptotic plasmon-frequency lower bound that scales with the 1 /4 power of the Fermi wavelength. We demonstrate these remarkable features in the prototypical cases of nanowire and nanosphere dimers, showing agreement between our elementary expressions and previously reported numerical computations.

Exchange and correlation in positronium-molecule scattering

NASA Astrophysics Data System (ADS)

Fabrikant, I. I.; Wilde, R. S.

2018-05-01

Exchange and correlations play a particularly important role in positronium (Ps) collisions with atoms and molecules, since the static potential for Ps interaction with a neutral system is zero. Theoretical description of both effects is a very challenging task. In the present work we use the free-electron-gas model to describe exchange and correlations in Ps collisions with molecules similar to the approach widely used in the theory of electron-molecule collisions. The results for exchange and correlation energies are presented as functions of the Fermi momentum of the electron gas and the Ps incident energy. Using the Thomas-Fermi model, these functions can be converted into exchange and correlation potentials for Ps interaction with molecules as functions of the distance between the projectile and the target.

Practicality of electronic beam steering for MST/ST radars, part 6.2A

NASA Technical Reports Server (NTRS)

Clark, W. L.; Green, J. L.

1984-01-01

Electronic beam steering is described as complex and expensive. The Sunset implementation of electronic steering is described, and it is demonstrated that such systems are cost effective, versatile, and no more complex than fixed beam alternatives, provided three or more beams are needed. The problem of determining accurate meteorological wind components in the presence of spatial variation is considered. A cost comparison of steerable and fixed systems allowing solution of this problem is given. The concepts and relations involved in phase steering are given, followed by the description of the Sunset ST radar steering system. The implications are discussed, references to the competing SAD method are provided, and a recommendation concerning the design of the future Doppler ST/MST systems is made.

Conduction band fluctuation scattering due to alloy clustering in barrier layers in InAlN/GaN heterostructures

NASA Astrophysics Data System (ADS)

Li, Qun; Chen, Qian; Chong, Jing

2017-12-01

In InAlN/GaN heterostructures, alloy clustering-induced InAlN conduction band fluctuations interact with electrons penetrating into the barrier layers and thus affect the electron transport. Based on the statistical description of InAlN compositional distribution, a theoretical model of the conduction band fluctuation scattering (CBFS) is presented. The model calculations show that the CBFS-limited mobility decreases with increasing two-dimensional electron gas sheet density and is inversely proportional to the squared standard deviation of In distribution. The AlN interfacial layer can effectively suppress the CBFS via decreasing the penetration probability. This model is directed towards understanding the transport properties in heterostructure materials with columnar clusters.

Effects of Number Scaling on Entangled States in Quantum Mechanics

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

Benioff, Paul

A summary of number structure scaling is followed by a description of the effects of number scaling in nonrelativistic quantum mechanics. The description extends earlier work to include the effects on the states of two or more interacting particles. Emphasis is placed on the effects on entangled states. The resulting scaling field is generalized to describe the effects on these states. It is also seen that one can use fiber bundles with fibers associated with single locations of the underlying space to describe the effects of scaling on arbitrary numbers of particles.

Inelastic vibrational bulk and surface losses of swift electrons in ionic nanostructures

NASA Astrophysics Data System (ADS)

Hohenester, Ulrich; Trügler, Andreas; Batson, Philip E.; Lagos, Maureen J.

2018-04-01

In a recent paper [Lagos et al., Nature (London) 543, 533 (2017), 10.1038/nature21699] we have used electron energy loss spectroscopy with sub-10 meV energy and atomic spatial resolution to map optical and acoustic, bulk and surface vibrational modes in magnesium oxide nanocubes. We found that a local dielectric description works well for the simulation of aloof geometries, similar to related work for surface plasmons and surface plasmon polaritons, while for intersecting geometries such a description fails to reproduce the rich spectral features associated with excitation of bulk acoustic and optical phonons. To account for scatterings with a finite momentum exchange, in this paper we investigate molecular and lattice dynamics simulations of bulk losses in magnesium-oxide nanocubes using a rigid-ion description and investigate the loss spectra for intersecting electron beams. From our analysis we can evaluate the capability of electron energy loss spectroscopy for the investigation of phonon modes at the nanoscale, and we discuss shortcomings of our simplified approach as well as directions for future investigations.

Studying effects of non-equilibrium radiative transfer via HPC

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

Holladay, Daniel

This report presents slides on Ph.D. Research Goals; Local Thermodynamic Equilibrium (LTE) Implications; Calculating an Opacity; Opacity: Pictographic Representation; Opacity: Pictographic Representation; Opacity: Pictographic Representation; Collisional Radiative Modeling; Radiative and Collisional Excitation; Photo and Electron Impact Ionization; Autoionization; The Rate Matrix; Example: Total Photoionization rate; The Rate Coefficients; inlinlte version 1.1; inlinlte: Verification; New capabilities: Rate Matrix – Flexibility; Memory Option Comparison; Improvements over previous DCA solver; Inter- and intra-node load balancing; Load Balance – Full Picture; Load Balance – Full Picture; Load Balance – Internode; Load Balance – Scaling; Description; Performance; xRAGE Simulation; Post-process @ 2hr; Post-process @ 4hr;more » Post-process @ 8hr; Takeaways; Performance for 1 realization; Motivation for QOI; Multigroup Er; Transport and NLTE large effects (1mm, 1keV); Transport large effect, NLTE lesser (1mm, 750eV); Blastwave Diagnostici – Description & Performance; Temperature Comparison; NLTE has effect on dynamics at wall; NLTE has lesser effect in the foam; Global Takeaways; The end.« less

Kinetic damping in the spectra of the spherical impedance probe

NASA Astrophysics Data System (ADS)

Oberrath, J.

2018-04-01

The impedance probe is a measurement device to measure plasma parameters, such as electron density. It consists of one electrode connected to a network analyzer via a coaxial cable and is immersed into a plasma. A bias potential superposed with an alternating potential is applied to the electrode and the response of the plasma is measured. Its dynamical interaction with the plasma in an electrostatic, kinetic description can be modeled in an abstract notation based on functional analytic methods. These methods provide the opportunity to derive a general solution, which is given as the response function of the probe–plasma system. It is defined by the matrix elements of the resolvent of an appropriate dynamical operator. Based on the general solution, a residual damping for vanishing pressure can be predicted and can only be explained by kinetic effects. In this paper, an explicit response function of the spherical impedance probe is derived. Therefore, the resolvent is determined by its algebraic representation based on an expansion in orthogonal basis functions. This allows one to compute an approximated response function and its corresponding spectra. These spectra show additional damping due to kinetic effects and are in good agreement with former kinetically determined spectra.

Characterization and Reactivity of a Terminal Nickel(III)-Oxygen Adduct

PubMed Central

Pirovano, Paolo; Farquhar, Erik R.; Swart, Marcel; Fitzpatrick, Anthony J.; Morgan, Grace G.; McDonald, Aidan R.

2015-01-01

High-valent terminal metal-oxygen adducts are hypothesized to be the potent oxidising reactants in late transition metal oxidation catalysis. In particular, examples of high-valent terminal nickel-oxygen adducts are sparse, meaning there is a dearth in the understanding of such oxidants. In this study, a monoanionic NiII-bicarbonate complex was found to react in a 1:1 ratio with the one-electron oxidant tris(4-bromophenyl)ammoniumyl hexachloroantimonate, yielding a thermally unstable intermediate in high yield (~95%). Electronic absorption, electronic paramagnetic resonance and X-ray absorption spectroscopies and density functional theory calculations confirm its description as a low-spin (S = ½), square planar NiIII-oxygen adduct. This rare example of a high-valent terminal nickel-oxygen complex performs oxidations of organic substrates, including 2,6-ditertbutylphenol and triphenylphosphine, which are indicative of hydrogen atom abstraction and oxygen atom transfer reactivity, respectively. PMID:25612563

Electronic Structural Analysis of Copper(II)–TEMPO/ABNO Complexes Provides Evidence for Copper(I)–Oxoammonium Character

DOE PAGES

Walroth, Richard C.; Miles, Kelsey C.; Lukens, James T.; ...

2017-09-18

Copper/aminoxyl species are proposed as key intermediates in aerobic alcohol oxidation. Several possible electronic structural descriptions of these species are possible, and here we probe this issue by examining four crystallographically characterized Cu/aminoxyl halide complexes by Cu K-edge, Cu L 2,3- edge, and Cl K-edge X-ray absorption spectroscopy. The mixing coefficients between Cu, aminoxyl, and halide orbitals are determined via these techniques with support from density functional theory. The emergent electronic structure picture reveals that Cu coordination confers appreciable oxoammonium character to the aminoxyl ligand. The computational methodology is extended to one of the putative intermediates invoked in catalytic Cu/aminoxyl-drivenmore » alcohol oxidation reactions, with similar findings. On the whole, the results have important implications for the mechanism of alcohol oxidation and the underlying basis for cooperativity in this co- catalyst system.« less

Characterization and Reactivity of a Terminal Nickel(III)-Oxygen Adduct

DOE PAGES

Pirovano, Paolo; Farquhar, Erik R.; Swart, Marcel; ...

2015-01-22

Here, high-valent terminal metal–oxygen adducts are hypothesized to be the potent oxidizing reactants in late transition metal oxidation catalysis. In particular, examples of high-valent terminal nickel–oxygen adducts are scarce, meaning there is a dearth in the understanding of such oxidants. A monoanionic Ni II-bicarbonate complex has been found to react in a 1:1 ratio with the one-electron oxidant tris(4-bromophenyl)ammoniumyl hexachloroantimonate, yielding a thermally unstable intermediate in high yield (ca. 95%). Electronic absorption, electronic paramagnetic resonance, and X-ray absorption spectroscopies and density functional theory calculations confirm its description as a low-spin (S=1/2), square planar Ni III–oxygen adduct. Moreover, this rare examplemore » of a high-valent terminal nickel–oxygen complex performs oxidations of organic substrates, including 2,6-di-tert-butylphenol and triphenylphosphine, which are indicative of hydrogen atom abstraction and oxygen atom transfer reactivity, respectively.« less

Atomic structure solution of the complex quasicrystal approximant Al77Rh15Ru8 from electron diffraction data.

PubMed

Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa

2014-12-01

The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions.

Role of Magnetic Reconnection in Heating Astrophysical Plasmas

NASA Astrophysics Data System (ADS)

Hammoud, M. M.; El Eid, M.; Darwish, M.; Dayeh, M. A.

2017-12-01

The description of plasma in the context of a fluid model reveals the important phenomenon of magnetic reconnection (MGR). This process is thought to be the cause of particle heating and acceleration in various astrophysical phenomena. Examples are geomagnetic storms, solar flares, or heating the solar corona, which is the focus of the present contribution. The magnetohydrodynamic approach (MHD) provides a basic description of MGR. However, the simulation of this process is rather challenging. Although it is not yet established whether waves or reconnection play the dominant role in heating the solar atmosphere, the present goal is to examine the tremendous increase of the temperature between the solar chromosphere and the corona in a very narrow transition region. Since we are dealing with very-high temperature plasma, the modeling of such heating process seems to require a two-fluid description consisting of ions and electrons. This treatment is an extension of the one-fluid model of resistive MHD that has been recently developed by [Hammoud et al., 2017] using the modern numerical openfoam toolbox. In this work, we outline the two-fluid approach using coronal conditions, show evidence of MGR in the two-fluid description, and investigate the temperature increase as a result of this MGR process.

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

Tsai, C. -Y.; Derbenev, Ya. S.; Douglas, D.

For a high-brightness electron beam with low energy and high bunch charge traversing a recirculation beamline, coherent synchrotron radiation and space charge effect may result in the microbunching instability (MBI). Both tracking simulation and Vlasov analysis for an early design of Circulator Cooler Ring for the Jefferson Lab Electron Ion Collider reveal significant MBI. It is envisioned these could be substantially suppressed by using a magnetized beam. In this work, we extend the existing Vlasov analysis, originally developed for a non-magnetized beam, to the description of transport of a magnetized beam including relevant collective effects. As a result, the newmore » formulation will be further employed to confirm prediction of microbunching suppression for a magnetized beam transport in a recirculating machine design.« less

Innovative technologies in course Electrical engineering and electronics

NASA Astrophysics Data System (ADS)

Kuznetsov, E. V.; Kiselev, V. I.; Kulikova, E. A.

2017-11-01

Department of Electrical Engineering and Nondestructive Testing, NRU “MPEI”, has been working on development Electronic Learning Resources (ELRs) in course Electrical Engineering and Electronics for several years. This work have been focused on education intensification and effectiveness while training bachelors in nonelectrical specializations including students from Thermal and Atomic Power Engineering Institute. The developed ELRs are united in a tutorial module consisting of three parts (Electrical Circuits, Electrical Machines, Basics of Electronics): electronic textbook and workbook (ETW); virtual laboratory sessions (VLS); training sessions (ETS); personal tasks (PT); testing system that contains electronic tests in all course subjects and built-in verification of a student’s work results in ETW, VLS, ETS, PT. The report presents samples of different ELRs in html format and MathCAD, MatLAB Simulink applications, copyrighted programs in Java2, Delphi, VB6, C++. The report also contains the experience description, advantages and disadvantages of the new technologies. It is mentioned that ELRs provide new opportunities in course studying.

Autotronics. Florida Vocational Program Guide.

ERIC Educational Resources Information Center

University of South Florida, Tampa. Dept. of Adult and Vocational Education.

The program guide for autotronics (electronics mechanic) courses in Florida identifies primary considerations for the organization, operation, and evaluation of a vocational education program. Following an occupational description for the job title for electronics mechanic (including communication technician and electronics technician), and its…

Users' acceptance and attitude in regarding electronic medical record at central polyclinic of oil industry in Isfahan, Iran.

PubMed

Tavakoli, Nahid; Shahin, Arash; Jahanbakhsh, Maryam; Mokhtari, Habibollah; Rafiei, Maryam

2013-01-01

Simultaneous with the rapid changes in the technology and information systems, hospitals interest in using them. One of the most common systems in hospitals is electronic medical record (EMR) whose one of uses is providing better health care quality via health information technology. Prior to its use, attempts should be put to identifying factors affecting the acceptance, attitude and utilizing of this technology. The current article aimed to study the effective factors of EMR acceptance by technology acceptance model (TAM) at central polyclinic of Oil Industry in Isfahan. This was a practical, descriptive and regression study. The population research were all EMR users at polyclinic of Oil Industry in 2012 and its sampling was simple random with 62 users. The tool of data collection was a research-made questionnaire based on TAM. The validity of questionnaire has been assigned through the strategy of content validity and health information technology experts' views and its reliability by test-retest. The system users have positive attitude toward using EMR (56.6%). Also, users are not very satisfied with effective external (38.14%) and behavioral factors (47.8%) upon using the system. Perceived ease-of-use (PEU) and perceived usefulness (PU) were at a good level. Lack of relative satisfaction with using of EMR derives from factors such as appearance, screen, data and information quality and terminology. In this study, it is suggested to improve the system and the efficiency of the users through software' external factors development. So that PEU and users' attitude to be changed and moved in positive manner.

Effect of audience response system technology on learning outcomes in health students and professionals: an updated systematic review.

PubMed

Atlantis, Evan; Cheema, Birinder S

2015-03-01

: Audience response system (ARS) technology is a recent innovation that is increasingly being used by health educators to improve learning outcomes. Equivocal results from previous systematic review research provide weak support for the use of ARS for improving learning outcomes at both short and long terms. This review sought to update and critically review the body of controlled experimental evidence on the use of ARS technology on learning outcomes in health students and professionals. This review searched using all identified keywords both electronic databases (CINAHL, Embase, ERIC, Medline, Science Direct, Scopus, and Web of Science) and reference lists of retrieved articles to find relevant published studies for review, from 2010 to April 2014. A descriptive synthesis of important study characteristics and effect estimates for learning outcomes was done. Three controlled trials in 321 participants from the United States were included for review. ARS knowledge retention scores were lower than the control group in one study, higher than control group provided that immediate feedback was given about each question in one study, and equivalent between intervention and control groups in another study. There is an absence of good quality evidence on effectiveness of ARS technologies for improving learning outcomes in health students and professionals.

Lifestyle interventions targeting body weight changes during the menopause transition: a systematic review.

PubMed

Jull, Janet; Stacey, Dawn; Beach, Sarah; Dumas, Alex; Strychar, Irene; Ufholz, Lee-Anne; Prince, Stephanie; Abdulnour, Joseph; Prud'homme, Denis

2014-01-01

To determine the effectiveness of exercise and/or nutrition interventions and to address body weight changes during the menopause transition. A systematic review of the literature was conducted using electronic databases, grey literature, and hand searching. Two independent researchers screened for studies using experimental designs to evaluate the impact of exercise and/or nutrition interventions on body weight and/or central weight gain performed during the menopausal transition. Studies were quality appraised using Cochrane risk of bias. Included studies were analyzed descriptively. Of 3,564 unique citations screened, 3 studies were eligible (2 randomized controlled trials, and 1 pre/post study). Study quality ranged from low to high risk of bias. One randomized controlled trial with lower risk of bias concluded that participation in an exercise program combined with dietary interventions might mitigate body adiposity increases, which is normally observed during the menopause transition. The other two studies with higher risk of bias suggested that exercise might attenuate weight loss or weight gain and change abdominal adiposity patterns. High quality studies evaluating the effectiveness of interventions targeting body weight changes in women during their menopause transition are needed. Evidence from one higher quality study indicates an effective multifaceted intervention for women to minimize changes in body adiposity.

Lifestyle Interventions Targeting Body Weight Changes during the Menopause Transition: A Systematic Review

PubMed Central

Jull, Janet; Stacey, Dawn; Beach, Sarah; Dumas, Alex; Strychar, Irene; Ufholz, Lee-Anne; Prince, Stephanie; Abdulnour, Joseph; Prud'homme, Denis

2014-01-01

Objective. To determine the effectiveness of exercise and/or nutrition interventions and to address body weight changes during the menopause transition. Methods. A systematic review of the literature was conducted using electronic databases, grey literature, and hand searching. Two independent researchers screened for studies using experimental designs to evaluate the impact of exercise and/or nutrition interventions on body weight and/or central weight gain performed during the menopausal transition. Studies were quality appraised using Cochrane risk of bias. Included studies were analyzed descriptively. Results. Of 3,564 unique citations screened, 3 studies were eligible (2 randomized controlled trials, and 1 pre/post study). Study quality ranged from low to high risk of bias. One randomized controlled trial with lower risk of bias concluded that participation in an exercise program combined with dietary interventions might mitigate body adiposity increases, which is normally observed during the menopause transition. The other two studies with higher risk of bias suggested that exercise might attenuate weight loss or weight gain and change abdominal adiposity patterns. Conclusions. High quality studies evaluating the effectiveness of interventions targeting body weight changes in women during their menopause transition are needed. Evidence from one higher quality study indicates an effective multifaceted intervention for women to minimize changes in body adiposity. PMID:24971172

The Compact Ignition Tokamak and electron cyclotron heating: Description of need; assessment of prospects

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

Ignat, D.W.; Cohn, D.R.; Woskov, P.P.

1989-01-01

The CIT will benefit from auxiliary heating of 10 to 40 MW. The schedules of both the CIT construction project and the operating plan contain adequate time to develop and implement ECH systems based on the gyrotron and the induction free electron laser (IFEL). Each approach has advantages and is the object of R and D at the level of many millions of dollars per year. While the gyrotron is further advanced in terms of power and pulse length achieved, rapid progress is scheduled for the IFEL, including experiments on tokamaks. Plans of CIT, gyrotron, and IFEL make 1992 anmore » appropriate time frame to commit to one or both systems. 12 refs., 8 figs., 2 tabs.« less

Limitation of the synchrotron radiation

NASA Astrophysics Data System (ADS)

Zhang, Jialu; Yang, Jianming

2001-06-01

In recent years, owing to the great success of the synchrotron radiation in contemporary astrophysical research, the abusive use of synchrotron radiation has been emerged. In this paper, we show that the traditional idea, "electrons with a power-law energy distribution certainly yield a power-law radiation spectrum", should be changed. If the magnetic field of the radiation region is not flat and straight, the synchro-curvature radiation, instead of the synchrotron radiation, should be used to get a real description. In a curved magnetic field, the resulting spectrum of electrons could obviously distinct from a power-law one. This means that the way of only adding many other mechanisms to a pure power-law spectrum to get the expected spectrum might not be reasonable.

Non-resonant multipactor--A statistical model

NASA Astrophysics Data System (ADS)

Rasch, J.; Johansson, J. F.

2012-12-01

High power microwave systems operating in vacuum or near vacuum run the risk of multipactor breakdown. In order to avoid multipactor, it is necessary to make theoretical predictions of critical parameter combinations. These treatments are generally based on the assumption of electrons moving in resonance with the electric field while traversing the gap between critical surfaces. Through comparison with experiments, it has been found that only for small system dimensions will the resonant approach give correct predictions. Apparently, the resonance is destroyed due to the statistical spread in electron emission velocity, and for a more valid description it is necessary to resort to rather complicated statistical treatments of the electron population, and extensive simulations. However, in the limit where resonance is completely destroyed it is possible to use a much simpler treatment, here called non-resonant theory. In this paper, we develop the formalism for this theory, use it to calculate universal curves for the existence of multipactor, and compare with previous results. Two important effects that leads to an increase in the multipactor threshold in comparison with the resonant prediction are identified. These are the statistical spread of impact speed, which leads to a lower average electron impact speed, and the impact of electrons in phase regions where the secondary electrons are immediately reabsorbed, leading to an effective removal of electrons from the discharge.

The thermodynamical foundation of electronic conduction in solids

NASA Astrophysics Data System (ADS)

Bringuier, E.

2018-03-01

In elementary textbooks, the microscopic justification of Ohm’s local law in a solid medium starts with Drude’s classical model of electron transport and next discusses the quantum-dynamical and statistical amendments. In this paper, emphasis is laid instead upon the thermodynamical background motivated by the Joule-Lenz heating effect accompanying conduction and the fact that the conduction electrons are thermalized at the lattice temperature. Both metals and n-type semiconductors are considered; but conduction under a magnetic field is not. Proficiency in second-year thermodynamics and vector analysis is required from an undergraduate university student in physics so that the content of the paper can be taught to third-year students. The necessary elements of quantum mechanics are posited in this paper without detailed justification. We start with the equilibrium-thermodynamic notion of the chemical potential of the electron gas, the value of which distinguishes metals from semiconductors. Then we turn to the usage of the electrochemical potential in the description of near-equilibrium electron transport. The response of charge carriers to the electrochemical gradient involves the mobility, which is the reciprocal of the coefficient of the effective friction force opposing the carrier drift. Drude’s calculation of mobility is restated with the dynamical requirements of quantum physics. Where the carrier density is inhomogeneous, there appears diffusion, the coefficient of which is thermodynamically related to the mobility. Next, it is remarked that the release of heat was ignored in Drude’s original model. In this paper, the flow of Joule heat is handled thermodynamically within an energy balance where the voltage generator, the conduction electrons and the host lattice are involved in an explicit way. The notion of dissipation is introduced as the rate of entropy creation in a steady state. The body of the paper is restricted to the case of one homogeneous temperature. The generalisation of the thermodynamical framework to an inhomogeneous temperature field is sketched in an appendix. A fluid-mechanical picture of electronic conduction is obtained as a by-product of that framework.

Quality of nursing documentation: Paper-based health records versus electronic-based health records.

PubMed

Akhu-Zaheya, Laila; Al-Maaitah, Rowaida; Bany Hani, Salam

2018-02-01

To assess and compare the quality of paper-based and electronic-based health records. The comparison examined three criteria: content, documentation process and structure. Nursing documentation is a significant indicator of the quality of patient care delivery. It can be either paper-based or organised within the system known as the electronic health records. Nursing documentation must be completed at the highest standards, to ensure the safety and quality of healthcare services. However, the evidence is not clear on which one of the two forms of documentation (paper-based versus electronic health records is more qualified. A retrospective, descriptive, comparative design was used to address the study's purposes. A convenient number of patients' records, from two public hospitals, were audited using the Cat-ch-Ing audit instrument. The sample size consisted of 434 records for both paper-based health records and electronic health records from medical and surgical wards. Electronic health records were better than paper-based health records in terms of process and structure. In terms of quantity and quality content, paper-based records were better than electronic health records. The study affirmed the poor quality of nursing documentation and lack of nurses' knowledge and skills in the nursing process and its application in both paper-based and electronic-based systems. Both forms of documentation revealed drawbacks in terms of content, process and structure. This study provided important information, which can guide policymakers and administrators in identifying effective strategies aimed at enhancing the quality of nursing documentation. Policies and actions to ensure quality nursing documentation at the national level should focus on improving nursing knowledge, competencies, practice in nursing process, enhancing the work environment and nursing workload, as well as strengthening the capacity building of nursing practice to improve the quality of nursing care and patients' outcomes. © 2017 John Wiley & Sons Ltd.

Nurses' Experiences of an Initial and Reimplemented Electronic Health Record Use.

PubMed

Chang, Chi-Ping; Lee, Ting-Ting; Liu, Chia-Hui; Mills, Mary Etta

2016-04-01

The electronic health record is a key component of healthcare information systems. Currently, numerous hospitals have adopted electronic health records to replace paper-based records to document care processes and improve care quality. Integrating healthcare information system into traditional nursing daily operations requires time and effort for nurses to become familiarized with this new technology. In the stages of electronic health record implementation, smooth adoption can streamline clinical nursing activities. In order to explore the adoption process, a descriptive qualitative study design and focus group interviews were conducted 3 months after and 2 years after electronic health record system implementation (system aborted 1 year in between) in one hospital located in southern Taiwan. Content analysis was performed to analyze the interview data, and six main themes were derived, in the first stage: (1) liability, work stress, and anticipation for electronic health record; (2) slow network speed, user-unfriendly design for learning process; (3) insufficient information technology/organization support; on the second stage: (4) getting used to electronic health record and further system requirements, (5) benefits of electronic health record in time saving and documentation, (6) unrealistic information technology competence expectation and future use. It concluded that user-friendly design and support by informatics technology and manpower backup would facilitate this adoption process as well.

User-Centered Design, Experience, and Usability of an Electronic Consent User Interface to Facilitate Informed Decision-Making in an HIV Clinic.

PubMed

Ramos, S Raquel

2017-11-01

Health information exchange is the electronic accessibility and transferability of patient medical records across various healthcare settings and providers. In some states, patients have to formally give consent to allow their medical records to be electronically shared. The purpose of this study was to apply a novel user-centered, multistep, multiframework approach to design and test an electronic consent user interface, so patients with HIV can make more informed decisions about electronically sharing their health information. This study consisted of two steps. Step 1 was a cross-sectional, descriptive, qualitative study that used user-centric design interviews to create the user interface. This informed Step 2. Step 2 consisted of a one group posttest to examine perceptions of usefulness, ease of use, preference, and comprehension of a health information exchange electronic consent user interface. More than half of the study population had college experience, but challenges remained with overall comprehension regarding consent. The user interface was not independently successful, suggesting that in addition to an electronic consent user interface, human interaction may also be necessary to address the complexities associated with consenting to electronically share health information. Comprehension is key factor in the ability to make informed decisions.

Modeling and simulation of biological systems using SPICE language

PubMed Central

Lallement, Christophe; Haiech, Jacques

2017-01-01

The article deals with BB-SPICE (SPICE for Biochemical and Biological Systems), an extension of the famous Simulation Program with Integrated Circuit Emphasis (SPICE). BB-SPICE environment is composed of three modules: a new textual and compact description formalism for biological systems, a converter that handles this description and generates the SPICE netlist of the equivalent electronic circuit and NGSPICE which is an open-source SPICE simulator. In addition, the environment provides back and forth interfaces with SBML (System Biology Markup Language), a very common description language used in systems biology. BB-SPICE has been developed in order to bridge the gap between the simulation of biological systems on the one hand and electronics circuits on the other hand. Thus, it is suitable for applications at the interface between both domains, such as development of design tools for synthetic biology and for the virtual prototyping of biosensors and lab-on-chip. Simulation results obtained with BB-SPICE and COPASI (an open-source software used for the simulation of biochemical systems) have been compared on a benchmark of models commonly used in systems biology. Results are in accordance from a quantitative viewpoint but BB-SPICE outclasses COPASI by 1 to 3 orders of magnitude regarding the computation time. Moreover, as our software is based on NGSPICE, it could take profit of incoming updates such as the GPU implementation, of the coupling with powerful analysis and verification tools or of the integration in design automation tools (synthetic biology). PMID:28787027

76 FR 61136 - Agency Information Collection Activities; New Information Collection Request: Commercial Driver...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-03

...,'' submissions; 75 minutes for paper and 70 minutes for electronic Driver Survey and Job Descriptive Index from... paper Driver Survey and Job Descriptive Index x 75 minutes per driver / 60 minutes + 200 CMV drivers completing paper Driver Survey and Job Descriptive Index x 70 minutes per driver / 60 minutes = 26,466 hours...

Investigation of microgravity effects on solidification phenomena of selected materials

NASA Technical Reports Server (NTRS)

Maag, Carl R.; Hansen, Patricia A.

1992-01-01

A Get Away Special (GAS) experiment payload to investigate microgravity effects on solidification phenomena of selected experimental samples has been designed for flight. It is intended that the first flight of the assembly will (1) study the p-n junction characteristics for advancing semiconductor device applications, (2) study the effects of gravity-driven convection on the growth of HgCd crystals, (3) compare the textures of the sample which crystallizes in microgravity with those found in chondrite meteorites, and (4) modify glass optical characteristics through divalent oxygen exchange. The space flight experiment consists of many small furnaces. While the experiment payload is in the low gravity environment of orbital flight, the payload controller will sequentially activate the furnaces to heat samples to their melt state and then allow cooling to resolidification in a controlled fashion. The materials processed in the microgravity environment of space will be compared to the same materials processed on earth in a one-gravity environment. This paper discusses the design of all subassemblies (furnance, electronics, and power systems) in the experiment. A complete description of the experimental materials is also presented.

Modeling of non-thermal plasma in flammable gas mixtures

NASA Astrophysics Data System (ADS)

Napartovich, A. P.; Kochetov, I. V.; Leonov, S. B.

2008-07-01

An idea of using plasma-assisted methods of fuel ignition is based on non-equilibrium generation of chemically active species that speed up the combustion process. It is believed that gain in energy consumed for combustion acceleration by plasmas is due to the non-equilibrium nature of discharge plasma, which allows radicals to be produced in an above-equilibrium amount. Evidently, the size of the effect is strongly dependent on the initial temperature, pressure, and composition of the mixture. Of particular interest is comparison between thermal ignition of a fuel-air mixture and non-thermal plasma initiation of the combustion. Mechanisms of thermal ignition in various fuel-air mixtures have been studied for years, and a number of different mechanisms are known providing an agreement with experiments at various conditions. The problem is -- how to conform thermal chemistry approach to essentially non-equilibrium plasma description. The electric discharge produces much above-equilibrium amounts of chemically active species: atoms, radicals and ions. The point is that despite excess concentrations of a number of species, total concentration of these species is far below concentrations of the initial gas mixture. Therefore, rate coefficients for reactions of these discharge produced species with other gas mixture components are well known quantities controlled by the translational temperature, which can be calculated from the energy balance equation taking into account numerous processes initiated by plasma. A numerical model was developed combining traditional approach of thermal combustion chemistry with advanced description of the plasma kinetics based on solution of electron Boltzmann equation. This approach allows us to describe self-consistently strongly non-equilibrium electric discharge in chemically unstable (ignited) gas. Equations of pseudo-one-dimensional gas dynamics were solved in parallel with a system of thermal chemistry equations, kinetic equations for charged particles (electrons, positive and negative ions), and with the electric circuit equation. The electric circuit comprises power supply, ballast resistor connected in series with the discharge and capacity. Rate coefficients for electron-assisted reactions were calculated from solving the two-term spherical harmonic expansion of the Boltzmann equation. Such an approach allows us to describe influence of thermal chemistry reactions (burning) on the discharge characteristics. Results of comparison between the discharge and thermal ignition effects for mixtures of hydrogen or ethylene with dry air will be reported. Effects of acceleration of ignition by discharge plasma will be analyzed. In particular, the role of singlet oxygen produced effectively in the discharge in ignition speeding up will be discussed.

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

Michael E. McIlwain; Nick Thompson; Da Gao

Considerable interest is given to the excellent scintillation properties of cerium doped lanthanum chloride (LaCl3) and lanthanum bromide (LaBr3). The scintillation efficiencies are much greater than other materials, even those containing cerium. This high efficiency is attributed to the high mobility of electrons and holes, unique placement of the cerium 5d states within the band gap, and energy of the band gap. To better understand the scintillation process and better define the nature of the Self Trapped Exciton (STE) within these unique scintillation materials, density functional theory (DFT), and Ab-inito (HF-MP2) calculations are reported. DFT calculations have yielded a qualitativemore » description of the orbital composition and energy distribution of the band structure in the crystalline material. MP2 and single configuration interaction calculations have provided quantitative values for the band gap and provided energies for the possible range of excited states created following hole and electron creation. Based on this theoretical treatment, one possible description of the STE is the combination of Vk center (Br2-1) and LaBr+1 species that recombine to form a distorted geometry LaBr3* (triplet state). Depending on the distance between the LaBr and Br2, the STE emission band can be reproduced.« less

Multipolar electrostatics.

PubMed

Cardamone, Salvatore; Hughes, Timothy J; Popelier, Paul L A

2014-06-14

Atomistic simulation of chemical systems is currently limited by the elementary description of electrostatics that atomic point-charges offer. Unfortunately, a model of one point-charge for each atom fails to capture the anisotropic nature of electronic features such as lone pairs or π-systems. Higher order electrostatic terms, such as those offered by a multipole moment expansion, naturally recover these important electronic features. The question remains as to why such a description has not yet been widely adopted by popular molecular mechanics force fields. There are two widely-held misconceptions about the more rigorous formalism of multipolar electrostatics: (1) Accuracy: the implementation of multipole moments, compared to point-charges, offers little to no advantage in terms of an accurate representation of a system's energetics, structure and dynamics. (2) Efficiency: atomistic simulation using multipole moments is computationally prohibitive compared to simulation using point-charges. Whilst the second of these may have found some basis when computational power was a limiting factor, the first has no theoretical grounding. In the current work, we disprove the two statements above and systematically demonstrate that multipole moments are not discredited by either. We hope that this perspective will help in catalysing the transition to more realistic electrostatic modelling, to be adopted by popular molecular simulation software.

Ultraviolet Free Electron Laser Facility preliminary design report

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

Ben-Zvi, I.

1993-02-01

This document, the Preliminary Design Report (PDR) for the Brookhaven Ultraviolet Free Electron Laser (UV FEL) facility, describes all the elements of a facility proposed to meet the needs of a research community which requires ultraviolet sources not currently available as laboratory based lasers. Further, for these experiments, the requisite properties are not extant in either the existing second or upcoming third generation synchrotron light sources. This document is the result of our effort at BNL to identify potential users, determine the requirements of their experiments, and to design a facility which can not only satisfy the existing need, butmore » have adequate flexibility for possible future extensions as need dictates and as evolving technology allows. The PDR is comprised of three volumes. In this, the first volume, background for the development of the proposal is given, including descriptions of the UV FEL facility, and representative examples of the science it was designed to perform. Discussion of the limitations and potential directions for growth are also included. A detailed description of the facility design is then provided, which addresses the accelerator, optical, and experimental systems. Information regarding the conventional construction for the facility is contained in an addendum to volume one (IA).« less

Energy loss of argon in a laser-generated carbon plasma.

PubMed

Frank, A; Blazević, A; Grande, P L; Harres, K; Hessling, T; Hoffmann, D H H; Knobloch-Maas, R; Kuznetsov, P G; Nürnberg, F; Pelka, A; Schaumann, G; Schiwietz, G; Schökel, A; Schollmeier, M; Schumacher, D; Schütrumpf, J; Vatulin, V V; Vinokurov, O A; Roth, M

2010-02-01

The experimental data presented in this paper address the energy loss determination for argon at 4 MeV/u projectile energy in laser-generated carbon plasma covering a huge parameter range in density and temperature. Furthermore, a consistent theoretical description of the projectile charge state evolution via a Monte Carlo code is combined with an improved version of the CasP code that allows us to calculate the contributions to the stopping power of bound and free electrons for each projectile charge state. This approach gets rid of any effective charge description of the stopping power. Comparison of experimental data and theoretical results allows us to judge the influence of different plasma parameters.

SIMULTANEOUS DIFFERENTIAL EQUATION COMPUTER

DOEpatents

Collier, D.M.; Meeks, L.A.; Palmer, J.P.

1960-05-10

A description is given for an electronic simulator for a system of simultaneous differential equations, including nonlinear equations. As a specific example, a homogeneous nuclear reactor system including a reactor fluid, heat exchanger, and a steam boiler may be simulated, with the nonlinearity resulting from a consideration of temperature effects taken into account. The simulator includes three operational amplifiers, a multiplier, appropriate potential sources, and interconnecting R-C networks.

Linear electro-optic effect in semiconductors: Ab initio description of the electronic contribution

NASA Astrophysics Data System (ADS)

Prussel, Lucie; Véniard, Valérie

2018-05-01

We propose an ab initio framework to derive the electronic part of the second-order susceptibility tensor for the electro-optic effect in bulk semiconductors. We find a general expression for χ(2 ) evaluated within time-dependent density-functional theory, including explicitly the band-gap corrections at the level of the scissors approximation. Excitonic effects are accounted for, on the basis of a simple scalar approximation. We apply our formalism to the computation of the electro-optic susceptibilities for several semiconductors, such as GaAs, GaN, and SiC. Taking into account the ionic contribution according to the Faust-Henry coefficient, we obtain a good agreement with experimental results. Finally, using different types of strain to break centrosymmetry, we show that high electro-optic coefficients can be obtained in bulk silicon for a large range of frequencies.

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

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

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

2015-02-02

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

Radiative, nonradiative, and mixed-decay transitions of rare-earth ions in dielectric media

NASA Astrophysics Data System (ADS)

Burshtein, Zeev

2010-09-01

We present and discuss in a comprehensive, deductive, and simplified manner, issues of nonradiative transitions involvement in fluorescence of ions embedded in dielectric solid matrices. The semiclassical approach is favored over a full quantum description, and empiric quantities are introduced from the start. One issue is nonradiative single-phonon transitions when the energy gap between the adjacent electronic ion states is smaller than the cutoff matrix phonon energy. Another issue is transitions in a complex energy scheme, where some visible and near-visible transitions are radiative and others are nonradiative. A refined Füchtbauer-Ladenburg recipe for calculation of the stimulated emission spectrum on the basis of measurable absorption and fluorescence emission spectra is worked out. The last issue is multiphonon nonradiative transitions occurring when the energy gap between adjacent electronic ion states is larger than the cutoff matrix phonon energy. Transition probabilities were calculated on the basis of anharmonicity of the effective potential supporting the internal atomic basis vibrations. An expression in a closed form is obtained, similar to the empiric ``energy gap'' law, however, with parameters related to specific host material properties and the actual transition in the ion. Comparison to existing experimental evidence is presented and discussed in detail.

Final state interactions and the extraction of neutron single spin asymmetries from semi-inclusive deep-inelastic scattering by a transversely polarized 3He target

NASA Astrophysics Data System (ADS)

Del Dotto, A.; Kaptari, L. P.; Pace, E.; Salmè, G.; Scopetta, S.

2017-12-01

The semi-inclusive deep-inelastic electron scattering off transversely polarized 3He, i.e., the process e +3He ⃗→e'+h +X , with h being a detected fast hadron, is studied beyond the plane-wave impulse approximation. To this end, a distorted spin-dependent spectral function of a nucleon inside an A =3 nucleus is actually evaluated through a generalized eikonal approximation, in order to take into account the final state interactions between the hadronizing system and the (A -1 ) nucleon spectator one. Our realistic description of both nuclear target and final state is a substantial step forward for achieving a reliable extraction of the Sivers and Collins single spin asymmetries of the free neutron. To illustrate how and to what extent the model dependence due to the treatment of the nuclear effects is under control, we apply our approach to the extraction procedure of the neutron single spin asymmetries from those measured for 3He for values of the kinematical variables relevant both for forthcoming experiments at Jefferson Laboratory and, with an exploratory purpose, for the future Electron Ion Collider.

Theoretical Modeling of Various Spectroscopies for Cuprates and Topological Insulators

NASA Astrophysics Data System (ADS)

Basak, Susmita

Spectroscopies resolved highly in momentum, energy and/or spatial dimensions are playing an important role in unraveling key properties of wide classes of novel materials. However, spectroscopies do not usually provide a direct map of the underlying electronic spectrum, but act as a complex 'filter' to produce a 'mapping' of the underlying energy levels, Fermi surfaces (FSs) and excitation spectra. The connection between the electronic spectrum and the measured spectra is described as a generalized 'matrix element effect'. The nature of the matrix element involved differs greatly between different spectroscopies. For example, in angle-resolved photoemission (ARPES) an incoming photon knocks out an electron from the sample and the energy and momentum of the photoemitted electron is measured. This is quite different from what happens in K-edge resonant inelastic X-ray scattering (RIXS), where an X-ray photon is scattered after inducing electronic transitions near the Fermi energy through an indirect second order process, or in Compton scattering where the incident X-ray photon is scattered inelastically from an electron transferring energy and momentum to the scattering electron. For any given spectroscopy, the matrix element is, in general, a complex function of the phase space of the experiment, e.g. energy/polarization of the incoming photon and the energy/momentum/spin of the photoemitted electron in the case of ARPES. The matrix element can enhance or suppress signals from specific states, or merge signals of groups of states, making a good understanding of the matrix element effects important for not only a robust interpretation of the spectra, but also for ascertaining optimal regions of the experimental phase space for zooming in on states of the greatest interest. In this thesis I discuss a comprehensive scheme for modeling various highly resolved spectroscopies of the cuprates and topological insulators (TIs) where effects of matrix element, crystal structure, strong electron correlations (for cuprates) and spin-orbit coupling (for TIs) are included realistically in material-specific detail. Turning to the cuprates, in order to obtain a realistic description of various spectroscopies, one must include not only the effects of the matrix elements and the complexity of the crystal structure, but also of strong electronic correlations beyond the local density approximation (LDA)-based conventional picture, so that the physics of kinks, pseudogaps and superconductivity can be taken into account properly. In this connection, a self-consistent, intermediate coupling scheme informed by material-specific, first-principles band structures has been developed, where electron correlation effects beyond the LDA are incorporated via appropriate self-energy corrections to the electron and hole one-particle Green's functions. Here the antiferromagnetic (AFM) order is used as the simplest model of a competing order. A number of salient features of the resulting electronic spectrum and its energy, momentum and doping dependencies are in accord with experimental observations in electron as well as hole doped cuprates. This scheme thus provides a reasonable basis for undertaking a comprehensive, beyond-LDA level of modeling of various spectroscopies. The specific topics considered here are: (i) Origin of high-energy kink or the waterfall effect found in ARPES; (ii) Identification of the three energy scales observed in RIXS spectra as the pseudogap, charge transfer gap, and Mott gap; (iii) Evolution of the electron momentum densities with holedoping as seen in Compton scattering experiments. For three dimensional topological insulators, the ARPES and scanning tunneling microscopy (STM) spectra has been analyzed using a tight-binding model as well as a k · p model. The spin-orbit coupling, which is essential to produce the characteristic features of the surface states of a TI, is included realistically in the above models. In our generalized k · p model Dresselhaus spin-orbit coupling term extends up to fifth order to reproduce the correct spin-polarization of the surface electrons. These model calculations explain a number of important features associated with the energy and spins of the surface electrons of the first and second generations of TIs. The specific issues addressed in this article are: (i) Non-orthogonality between spin and momentum of the surface electrons; (ii) Electron dynamics at the TI-metal interface; (iii) Origin of the broken time-reversal symmetry observed in the Fourier transform scanning tunneling spectroscopy.

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.

PubMed

Viñes, Francesc; Illas, Francesc

2017-03-30

The atomic and electronic structure of stoichiometric and reduced ZnO wurtzite has been studied using a periodic relativistic all electron hybrid density functional (PBE0) approach and numeric atom-centered orbital basis set with quality equivalent to aug-cc-pVDZ. To assess the importance of relativistic effects, calculations were carried out without and with explicit inclusion of relativistic effects through the zero order regular approximation. The calculated band gap is ∼0.2 eV smaller than experiment, close to previous PBE0 results including relativistic calculation through the pseudopotential and ∼0.25 eV smaller than equivalent nonrelativistic all electron PBE0 calculations indicating possible sources of error in nonrelativistic all electron density functional calculations for systems containing elements with relatively high atomic number. The oxygen vacancy formation energy converges rather fast with the supercell size, the predicted value agrees with previously hybrid density functional calculations and analysis of the electronic structure evidences the presence of localized electrons at the vacancy site with a concomitant well localized peak in the density of states ∼0.5 eV above the top of the valence band and a significant relaxation of the Zn atoms near to the oxygen vacancy. Finally, present work shows that accurate results can be obtained in systems involving large supercells containing up to ∼450 atoms using a numeric atomic-centered orbital basis set within a full all electron description including scalar relativistic effects at an affordable cost. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.

PubMed

Hanni, Matti; Lantto, Perttu; Ilias, Miroslav; Jensen, Hans Jorgen Aagaard; Vaara, Juha

2007-10-28

Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, the anisotropy of the shielding tensor Deltasigma, and the NQC constant along the internuclear axis chi( parallel) are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second-order Moller-Plesset many-body perturbation (DMP2) theory is used to examine the cross coupling between correlation and relativity on NQC. The same is investigated for delta and Deltasigma by BPPT with a density functional theory model. A semiquantitative agreement between the BPPT and DHF binary property curves is obtained for delta and Deltasigma in Xe(2). For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other hand, for the BPPT-based cross coupling of relativity and correlation. For chi( parallel), the fully relativistic DMP2 results obtain a correction for NR correlation effects beyond MP2. The computed temperature dependence of the second virial coefficient of the (129)Xe nuclear shielding is compared to experiment in Xe gas. Our best results, obtained with the piecewise approximation for the binary chemical shift combined with the previously published state of the art theoretical potential energy curve for Xe(2), are in excellent agreement with the experiment for the first time.

Mixed valent metals

NASA Astrophysics Data System (ADS)

Riseborough, P. S.; Lawrence, J. M.

2016-08-01

We review the theory of mixed-valent metals and make comparison with experiments. A single-impurity description of the mixed-valent state is discussed alongside the description of the nearly-integer valent or Kondo limit. The degeneracy N of the f-shell plays an important role in the description of the low-temperature Fermi-liquid state. In particular, for large N, there is a rapid cross-over between the mixed-valent and the Kondo limit when the number of f electrons is changed. We discuss the limitations on the application of the single-impurity description to concentrated compounds such as those caused by the saturation of the Kondo effect and those due to the presence of magnetic interactions between the impurities. This discussion is followed by a description of a periodic lattice of mixed-valent ions, including the role of the degeneracy N. The article concludes with a comparison of theory and experiment. Topics covered include the single-impurity Anderson model, Luttinger’s theorem, the Friedel sum rule, the Schrieffer-Wolff transformation, the single-impurity Kondo model, Kondo screening, the Wilson ratio, local Fermi-liquids, Fermi-liquid sum rules, the Noziéres exhaustion principle, Doniach’s diagram, the Anderson lattice model, the Slave-Boson method, etc.

Quantum many-body intermetallics: Phase stability of Fe3Al and small-gap formation in Fe2VAl

NASA Astrophysics Data System (ADS)

Kristanovski, Oleg; Richter, Raphael; Krivenko, Igor; Lichtenstein, Alexander I.; Lechermann, Frank

2017-01-01

Various intermetallic compounds harbor subtle electronic correlation effects. To elucidate this fact for the Fe-Al system, we perform a realistic many-body investigation based on a combination of density functional theory with dynamical mean-field theory in a charge self-consistent manner. A better characterization and understanding of the phase stability of bcc-based D 03-Fe3Al through an improved description of the correlated charge density and the magnetic energy is achieved. Upon replacement of one Fe sublattice with V, the Heusler compound Fe2VAl is realized, known to display bad-metal behavior and increased specific heat. Here we document a charge-gap opening at low temperatures in line with previous experimental work. The gap structure does not match conventional band theory and is reminiscent of (pseudo)gap characteristics in correlated oxides.

Modeling the photosensitizing properties of thiolate-protected gold nanoclusters.

PubMed

Azarias, Cloé; Adamo, Carlo; Perrier, Aurélie

2016-03-21

An accurate computational strategy for studying the structural, redox and optical properties of thiolated gold nanoclusters (GNCs) using (Time-Dependent) Density Functional Theory is proposed. The influence of the pseudopotential/basis set, solvent description and the choice of the functional has been investigated to model the structural and electronic properties of the Au25(SR)18(-) system, with R being an organic ligand. This study aims to describe with a comparable precision both the GNC and the organic ligands and rationalize the effect of coating on different GNC properties. Two differently coated GNCs have been considered: the system with R = CH2CH2Ph and the GNC coated with 17 alkyl chains (C6H13) and functionalized by one fluorophore pyrene derivative (CH2CH2(NH)(CO)Py). The computational protocol we propose should then be used to design more efficient metal cluster-sensitized solar cells.

Theory of resonant x-ray emission spectra in compounds with localized f electrons

NASA Astrophysics Data System (ADS)

Kolorenč, Jindřich

2018-05-01

I discuss a theoretical description of the resonant x-ray emission spectroscopy (RXES) that is based on the Anderson impurity model. The parameters entering the model are determined from material-specific LDA+DMFT calculations. The theory is applicable across the whole f series, not only in the limits of nearly empty (La, Ce) or nearly full (Yb) valence f shell. Its performance is illustrated on the pressure-enhanced intermediate valency of elemental praseodymium. The obtained results are compared to the usual interpretation of RXES, which assumes that the spectrum is a superposition of several signals, each corresponding to one configuration of the 4f shell. The present theory simplifies to such superposition only if nearly all effects of hybridization of the 4f shell with the surrounding states are neglected. Although the assumption of negligible hybridization sounds reasonable for lanthanides, the explicit calculations show that it substantially distorts the analysis of the RXES data.

Field Programmable Gate Array Reliability Analysis Guidelines for Launch Vehicle Reliability Block Diagrams

NASA Technical Reports Server (NTRS)

Al Hassan, Mohammad; Britton, Paul; Hatfield, Glen Spencer; Novack, Steven D.

2017-01-01

Field Programmable Gate Arrays (FPGAs) integrated circuits (IC) are one of the key electronic components in today's sophisticated launch and space vehicle complex avionic systems, largely due to their superb reprogrammable and reconfigurable capabilities combined with relatively low non-recurring engineering costs (NRE) and short design cycle. Consequently, FPGAs are prevalent ICs in communication protocols and control signal commands. This paper will identify reliability concerns and high level guidelines to estimate FPGA total failure rates in a launch vehicle application. The paper will discuss hardware, hardware description language, and radiation induced failures. The hardware contribution of the approach accounts for physical failures of the IC. The hardware description language portion will discuss the high level FPGA programming languages and software/code reliability growth. The radiation portion will discuss FPGA susceptibility to space environment radiation.

A jellium model of a catalyst particle in carbon nanotube growth

NASA Astrophysics Data System (ADS)

Artyukhov, Vasilii I.; Liu, Mingjie; Penev, Evgeni S.; Yakobson, Boris I.

2017-06-01

We show how a jellium model can represent a catalyst particle within the density-functional theory based approaches to the growth mechanism of carbon nanotubes (CNTs). The advantage of jellium is an abridged, less computationally taxing description of the multi-atom metal particle, while at the same time in avoiding the uncertainty of selecting a particular atomic geometry of either a solid or ever-changing liquid catalyst particle. A careful choice of jellium sphere size and its electron density as a descriptive parameter allows one to calculate the CNT-metal interface energies close to explicit full atomistic models. Further, we show that using jellium permits computing and comparing the formation of topological defects (sole pentagons or heptagons, the culprits of growth termination) as well as pentagon-heptagon pairs 5|7 (known as chirality-switching dislocation).

Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions.

PubMed

Zhang, Changzhe; Bu, Yuxiang

2016-09-14

Diffuse functions have been proved to be especially crucial for the accurate characterization of excess electrons which are usually bound weakly in intermolecular zones far away from the nuclei. To examine the effects of diffuse functions on the nature of the cavity-shaped excess electrons in water cluster surroundings, both the HOMO and LUMO distributions, vertical detachment energies (VDEs) and visible absorption spectra of two selected (H2O)24(-) isomers are investigated in the present work. Two main types of diffuse functions are considered in calculations including the Pople-style atom-centered diffuse functions and the ghost-atom-based floating diffuse functions. It is found that augmentation of atom-centered diffuse functions contributes to a better description of the HOMO (corresponding to the VDE convergence), in agreement with previous studies, but also leads to unreasonable diffuse characters of the LUMO with significant red-shifts in the visible spectra, which is against the conventional point of view that the more the diffuse functions, the better the results. The issue of designing extra floating functions for excess electrons has also been systematically discussed, which indicates that the floating diffuse functions are necessary not only for reducing the computational cost but also for improving both the HOMO and LUMO accuracy. Thus, the basis sets with a combination of partial atom-centered diffuse functions and floating diffuse functions are recommended for a reliable description of the weakly bound electrons. This work presents an efficient way for characterizing the electronic properties of weakly bound electrons accurately by balancing the addition of atom-centered diffuse functions and floating diffuse functions and also by balancing the computational cost and accuracy of the calculated results, and thus is very useful in the relevant calculations of various solvated electron systems and weakly bound anionic systems.

Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

NASA Astrophysics Data System (ADS)

Rolke, J.; Brion, C. E.

1996-06-01

The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.

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

Tokár, K.; Derian, R.; Mitas, L.

Using explicitly correlated fixed-node quantum Monte Carlo and density functional theory (DFT) methods, we study electronic properties, ground-state multiplets, ionization potentials, electron affinities, and low-energy fragmentation channels of charged half-sandwich and multidecker vanadium-benzene systems with up to 3 vanadium atoms, including both anions and cations. It is shown that, particularly in anions, electronic correlations play a crucial role; these effects are not systematically captured with any commonly used DFT functionals such as gradient corrected, hybrids, and range-separated hybrids. On the other hand, tightly bound cations can be described qualitatively by DFT. A comparison of DFT and quantum Monte Carlo providesmore » an in-depth understanding of the electronic structure and properties of these correlated systems. The calculations also serve as a benchmark study of 3d molecular anions that require a balanced many-body description of correlations at both short- and long-range distances.« less

A hybrid approach to simulation of electron transfer in complex molecular systems

PubMed Central

Kubař, Tomáš; Elstner, Marcus

2013-01-01

Electron transfer (ET) reactions in biomolecular systems represent an important class of processes at the interface of physics, chemistry and biology. The theoretical description of these reactions constitutes a huge challenge because extensive systems require a quantum-mechanical treatment and a broad range of time scales are involved. Thus, only small model systems may be investigated with the modern density functional theory techniques combined with non-adiabatic dynamics algorithms. On the other hand, model calculations based on Marcus's seminal theory describe the ET involving several assumptions that may not always be met. We review a multi-scale method that combines a non-adiabatic propagation scheme and a linear scaling quantum-chemical method with a molecular mechanics force field in such a way that an unbiased description of the dynamics of excess electron is achieved and the number of degrees of freedom is reduced effectively at the same time. ET reactions taking nanoseconds in systems with hundreds of quantum atoms can be simulated, bridging the gap between non-adiabatic ab initio simulations and model approaches such as the Marcus theory. A major recent application is hole transfer in DNA, which represents an archetypal ET reaction in a polarizable medium. Ongoing work focuses on hole transfer in proteins, peptides and organic semi-conductors. PMID:23883952

A Room with a Viewpoint Revisited: Descriptive Norms and Hotel Guests' Towel Reuse Behavior

PubMed Central

Bohner, Gerd; Schlüter, Lena E.

2014-01-01

Field experiments on descriptive norms as a means to increase hotel guests' towel reuse [1] were replicated and extended. In two hotels in Germany (Study 1: N = 724; Study 2: N = 204), descriptive norm messages suggesting that 75% of guests had reused their towels, or a standard message appealing to environmental concerns, were placed in guests' bathrooms. Descriptive norm messages varied in terms of proximity of the reference group (“hotel guests” vs. “guests in this room”) and temporal proximity (currently vs. two years previous). Reuse of towels was unobtrusively recorded. Results showed that reuse rates were high overall and that both standard and descriptive norm messages increased reuse rates compared to a no-message baseline. However, descriptive norm messages were not more effective than the standard message, and effects of proximity were inconsistent across studies. Discussion addresses cultural and conceptual issues in comparing the present findings with previous ones. PMID:25084348

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 32 National Defense 6 2010-07-01 2010-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 32 National Defense 6 2013-07-01 2013-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 32 National Defense 6 2014-07-01 2014-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 32 National Defense 6 2011-07-01 2011-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

32 CFR 806.8 - Description of requested record.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 32 National Defense 6 2012-07-01 2012-07-01 false Description of requested record. 806.8 Section 806.8 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE ADMINISTRATION... databases, word processing, and electronic mail files. ...

Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach

NASA Astrophysics Data System (ADS)

Borrelli, Raffaele; Gelin, Maxim F.

2016-12-01

Quantum electron-vibrational dynamics in molecular systems at finite temperature is described using an approach based on the thermo field dynamics theory. This formulation treats temperature effects in the Hilbert space without introducing the Liouville space. A comparison with the theoretically equivalent density matrix formulation shows the key numerical advantages of the present approach. The solution of thermo field dynamics equations with a novel technique for the propagation of tensor trains (matrix product states) is discussed. Numerical applications to model spin-boson systems show that the present approach is a promising tool for the description of quantum dynamics of complex molecular systems at finite temperature.

Picture Details in Recognition Memory.

ERIC Educational Resources Information Center

Cody, James A.; Madigan, Stephen

A study was conducted to investigate the effects of symbolic format of test material on short- and long-term recognition. Subjects, 104 undergraduate students, viewed slides of either a black-and-white photograph, a one-sentence verbal description of the photo, a black-and-white drawing based on the verbal description, or a black-and-white line…

Further description of Cruzia tentaculata (Rudolphi, 1819) Travassos, 1917 (Nematoda: Cruzidae) by light and scanning electron microscopy.

PubMed

Adnet, F A O; Anjos, D H S; Menezes-Oliveira, A; Lanfredi, R M

2009-04-01

Species of Cruzia are parasites of the large intestine of marsupials, reptiles, amphibians, and mammalians. Cruzia tentaculata specimens were collected from the large intestine of Didelphis marsupialis (Mammalia: Didelphidae) from Colombia (new geographical record) and from Brazil and analyzed by light and scanning electron microscopy. The morphology of males and females by light microscopy corroborated most of the previous description and the ultrastructure by scanning electron microscopy evidence: the topography of the cuticle, deirids, amphids, phasmids in both sexes, a pair of papillae near the vulva opening, and the number and location of male caudal papillae, adding new features for species identification only observed by this technique.

Car drivers' perceptions of electronic stability control (ESC) systems.

PubMed

Vadeby, Anna; Wiklund, Mats; Forward, Sonja

2011-05-01

As a way to reduce the number of car crashes different in-car safety devices are being introduced. In this paper one such application is being investigated, namely the electronic stability control system (ESC). The study used a survey method, including 2000 private car drivers (1000 driving a car with ESC and 1000 driving a car without ESC). The main objective was to investigate the effect of ESC on driver behaviour. Results show that drivers report that they drive even more carelessly when they believe that they have ESC, than when they do not. Men are more risk prone than women and young drivers more than older drivers. Using the theory of planned behaviour the results show that attitude, subjective norm and perceived control explain between 62% and 67% of driver's variation of intentions to take risks. When descriptive norm was added to the model a small but statistically significant increase was found. The study also shows that more than 35% erroneously believe that their car is equipped with an ESC system. These findings may suggest that driver behaviour could reduce the positive effect ESC has on accidents. It also shows that drivers who purchase a new car are not well informed about what kind of safety devices the car is equipped with. These findings highlight the need for more targeted information to drivers. Copyright © 2010 Elsevier Ltd. All rights reserved.

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.

Vlasov analysis of microbunching instability for magnetized beams

DOE PAGES

Tsai, C. -Y.; Derbenev, Ya. S.; Douglas, D.; ...

2017-05-19

For a high-brightness electron beam with low energy and high bunch charge traversing a recirculation beamline, coherent synchrotron radiation and space charge effect may result in the microbunching instability (MBI). Both tracking simulation and Vlasov analysis for an early design of Circulator Cooler Ring for the Jefferson Lab Electron Ion Collider reveal significant MBI. It is envisioned these could be substantially suppressed by using a magnetized beam. In this work, we extend the existing Vlasov analysis, originally developed for a non-magnetized beam, to the description of transport of a magnetized beam including relevant collective effects. As a result, the newmore » formulation will be further employed to confirm prediction of microbunching suppression for a magnetized beam transport in a recirculating machine design.« less

Electron collection theory for a D-region subsonic blunt electrostatic probe

NASA Technical Reports Server (NTRS)

Wai-Kwong Lai, T.

1974-01-01

Blunt probe theory for subsonic flow in a weakly ionized and collisional gas is reviewed, and an electron collection theory for the relatively unexplored case, Deybye length approximately 1, which occurs in the lower ionosphere (D-region), is developed. It is found that the dimensionless Debye length is no longer an electric field screening parameter, and the space charge field effect can be negelected. For ion collection, Hoult-Sonin theory is recognized as a correct description of the thin, ion density-perturbed layer adjacent the blunt probe surface. The large volume with electron density perturbed by a positively biased probe renders the usual thin boundary layer analysis inapplicable. Theories relating free stream conditions to the electron collection rate for both stationary and moving blunt probes are obtained. A model based on experimental nonlinear electron drift velocity data is proposed. For a subsonically moving probe, it is found that the perturbed region can be divided into four regions with distinct collection mechanisms.

Relationships for electron-vibrational coupling in conjugated π organic systems

NASA Astrophysics Data System (ADS)

O'Neill, L.; Lynch, P.; McNamara, M.; Byrne, H. J.

2005-06-01

A series of π conjugated systems were studied by absorption, photoluminescence and vibrational spectroscopy. As is common for these systems, a linear relationship between the positioning of the absorption and photoluminescence maxima plotted against inverse conjugation length is observed. The relationships are in good agreement with the simple particle in a box method, one of the earliest descriptions of the properties of one-dimensional organic molecules. In addition to the electronic transition energies, it was observed that the Stokes shift also exhibited a well-defined relationship with increasing conjugation length, implying a correlation between the electron-vibrational coupling and chain length. This correlation is further examined using Raman spectroscopy, whereby the integrated Raman scattering is seen to behave superlinearly with chain length. There is a clear indication that the vibrational activity and thus nonradiative decay processes are controllable through molecular structure. The correlations between the Stokes energies and the vibrational structure are also observed in a selection of PPV based polymers and a clear trend of increasing luminescence efficiency with decreasing vibrational activity and Stokes shift is observable. The implications of such structure property relationships in terms of materials design are discussed.

Electron-phonon effects in graphene and an armchair (10,10) single-wall carbon nanotube

NASA Astrophysics Data System (ADS)

Woods, Lilia Milcheva Rapatinska

New effects due to the electron-phonon interaction in some low-dimensional tight-binding systems are discussed. A sheet of graphite (two-dimensional) and an armchair single wall carbon nanotube (SWNT) (quasi-one dimensional) are taken as examples. The geometrical structure and the linear dispersion of the energy with respect to the electron wave vector are expected to play a significant role. For the ordinary electron-phonon coupling which includes modulated hopping and linear electron-phonon interaction the matrix elements for both systems are derived in the context of a two parameter model for the phonon vibrational spectrum. It is found that they (for both structures) strongly depend on the geometry, display a deformation type of potential and are reduced by a factor of (1 - R), where R depends uniquely on the introduced phonon parameters. Next a new type of interaction is derived; it arises from the phonon modulation of the electron-electron interaction. After writing the matrix elements for the new Hamiltonian, the problem is considered in the context of many body physics. There are two contributions. One of them is the random phase approximation with one phonon line. The electron self-energy for it is calculated. It is shown that one might expect that this is not a large effect. Analytical expressions are obtained for the armchair single wall carbon nanotube. The exchange interaction in the one-phonon approximation is another term that arises and is also considered. One is able to write four new Feynman diagrams and derive an expression for -ImSk⃗ . The contribution from this type of coupling could be large and comparable to the one from the modulated hopping. These results are supported by numerical estimates of some characteristics of graphene and SWNT. The values of the electron-phonon coupling constant, lambda, and the electron lifetime, tau, are compared between the traditional electron-phonon interaction and the phonon modulated electron-electron interaction. Finally, for a perfect (defect-free) arm chair SWNT the diffusion thermopower and the phonon drag thermopower should be zero because of the complete symmetry of the energy bands of the system.

75 FR 47805 - Combined Notice of Filings #1

Federal Register 2010, 2011, 2012, 2013, 2014

2010-08-09

....E. Shaw Plasma Trading, LLC. Description: The Shaw Parties submits notification of cancellation of.... Applicants: D.E. Shaw Plasma Power, LLC. Description: The Shaw Parties submits notification of cancellation... and self-recertifications. The Commission encourages electronic submission of protests and...

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

Borovsky, Joseph E; Cayton, Thomas E; Denton, Michael H

Electron flux measurements from 7 satellites in geosynchronous orbit from 1990-2007 are fit with relativistic bi-Maxwellians, yielding a number density n and temperature T description of the outer electron radiation belt. For 54.5 spacecraft years of measurements the median value ofn is 3.7x10-4 cm-3 and the median value ofT is 142 keY. General statistical properties of n, T, and the 1.1-1.5 MeV flux J are investigated, including local-time and solar-cycle dependencies. Using superposed-epoch analysis triggered on storm onset, the evolution of the outer electron radiation belt through high-speed-steam-driven storms is investigated. The number density decay during the calm before themore » storm is seen, relativistic-electron dropouts and recoveries from dropout are investigated, and the heating of the outer electron radiation belt during storms is examined. Using four different triggers (SSCs, southward-IMF CME sheaths, southward-IMF magnetic clouds, and minimum Dst), CME-driven storms are analyzed with superposed-epoch techniques. For CME-driven storms an absence of a density decay prior to storm onset is found, the compression of the outer electron radiation belt at time of SSC is analyzed, the number-density increase and temperature decrease during storm main phase is seen, and the increase in density and temperature during storm recovery phase is observed. Differences are found between the density-temperature and the flux descriptions, with more information for analysis being available in the density-temperature description.« less

Vibronic coupling effect on circular dichroism spectrum: Carotenoid-retinal interaction in xanthorhodopsin

NASA Astrophysics Data System (ADS)

Fujimoto, Kazuhiro J.; Balashov, Sergei P.

2017-03-01

The role of vibronic coupling of antenna carotenoid and retinal in xanthorhodopsin (XR) in its circular dichroism (CD) spectrum is examined computationally. A vibronic exciton model combined with a transition-density-fragment interaction (TDFI) method is developed, and applied to absorption and CD spectral calculations of XR. The TDFI method is based on the electronic Coulomb and exchange interactions between transition densities for individual chromophores [K. J. Fujimoto, J. Chem. Phys. 137, 034101 (2012)], which provides a quantitative description of electronic coupling energy. The TDFI calculation reveals a dominant contribution of the Coulomb interaction to the electronic coupling energy and a negligible contribution of the exchange interaction, indicating that the antenna function of carotenoid results from the Förster type of excitation-energy transfer, not from the Dexter one. The calculated absorption and CD spectra successfully reproduce the main features of the experimental results, which allow us to investigate the mechanism of biphasic CD spectrum observed in XR. The results indicate that vibronic coupling between carotenoid and retinal plays a significant role in the shape of the CD spectrum. Further analysis reveals that the negative value of electronic coupling directly contributes to the biphasic shape of CD spectrum. This study also reveals that the C6—C7 bond rotation of salinixanthin is not the main factor for the biphasic CD spectrum although it gives a non-negligible contribution to the spectral shift. The present method is useful for analyzing the molecular mechanisms underlying the chromophore-chromophore interactions in biological systems.

Ab Initio Crystal Field for Lanthanides.

PubMed

Ungur, Liviu; Chibotaru, Liviu F

2017-03-13

An ab initio methodology for the first-principle derivation of crystal-field (CF) parameters for lanthanides is described. The methodology is applied to the analysis of CF parameters in [Tb(Pc) 2 ] - (Pc=phthalocyanine) and Dy 4 K 2 ([Dy 4 K 2 O(OtBu) 12 ]) complexes, and compared with often used approximate and model descriptions. It is found that the application of geometry symmetrization, and the use of electrostatic point-charge and phenomenological CF models, lead to unacceptably large deviations from predictions based on ab initio calculations for experimental geometry. It is shown how the predictions of standard CASSCF (Complete Active Space Self-Consistent Field) calculations (with 4f orbitals in the active space) can be systematically improved by including effects of dynamical electronic correlation (CASPT2 step) and by admixing electronic configurations of the 5d shell. This is exemplified for the well-studied Er-trensal complex (H 3 trensal=2,2',2"-tris(salicylideneimido)trimethylamine). The electrostatic contributions to CF parameters in this complex, calculated with true charge distributions in the ligands, yield less than half of the total CF splitting, thus pointing to the dominant role of covalent effects. This analysis allows the conclusion that ab initio crystal field is an essential tool for the decent description of lanthanides. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Using Semantic Web Technologies for Cohort Identification from Electronic Health Records for Clinical Research

PubMed Central

Pathak, Jyotishman; Kiefer, Richard C.; Chute, Christopher G.

2012-01-01

The ability to conduct genome-wide association studies (GWAS) has enabled new exploration of how genetic variations contribute to health and disease etiology. One of the key requirements to perform GWAS is the identification of subject cohorts with accurate classification of disease phenotypes. In this work, we study how emerging Semantic Web technologies can be applied in conjunction with clinical data stored in electronic health records (EHRs) to accurately identify subjects with specific diseases for inclusion in cohort studies. In particular, we demonstrate the role of using Resource Description Framework (RDF) for representing EHR data and enabling federated querying and inferencing via standardized Web protocols for identifying subjects with Diabetes Mellitus. Our study highlights the potential of using Web-scale data federation approaches to execute complex queries. PMID:22779040

Resonant electronic excitation energy transfer by Dexter mechanism in the quantum dot system

NASA Astrophysics Data System (ADS)

Samosvat, D. M.; Chikalova-Luzina, O. P.; Vyatkin, V. M.; Zegrya, G. G.

2016-11-01

In present work the energy transfer between quantum dots by the exchange (Dexter) mechanism is analysed. The interdot Coulomb interaction is taken into consideration. It is assumed that the quantum dot-donor and the quantum dot-acceptor are made from the same compound A3B5 and embedded in the matrix of other material creating potential barriers for electron and holes. The dependences of the energy transfer rate on the quantum-dot system parameters are found using the Kane model that provides the most adequate description spectra of semiconductors A3B5. Numerical calculations show that the rate of the energy transfer by Dexter mechanism is comparable to the rate of the energy transfer by electrostatic mechanism at the distances approaching to the contact ones.

The verbal facilitation effect: re-reading person descriptions as a system variable to improve identification performance.

PubMed

Sporer, Siegfried L; Kaminski, Kristina S; Davids, Maike C; McQuiston, Dawn

2016-11-01

When witnesses report a crime, police usually ask for a description of the perpetrator. Several studies suggested that verbalising faces leads to a detriment in identification performance (verbal overshadowing effect [VOE]) but the effect has been difficult to replicate. Here, we sought to reverse the VOE by inducing context reinstatement as a system variable through re-reading one's own description before an identification task. Participants (N = 208) watched a video film and were then dismissed (control group), only described the perpetrator, or described and later re-read their own descriptions before identification in either target-present or target-absent lineups after a 2-day or a 5-week delay. Identification accuracy was significantly higher after re-reading (85.0%) than in the no description control group (62.5%) irrespective of target presence. Data were internally replicated using a second target and corroborated by several small meta-analyses. Identification accuracy was related to description quality. Moreover, there was a tendency towards a verbal facilitation effect (VFE) rather than a VOE. Receiver operating characteristic (ROC) curve analyses confirm that our findings are not due to a shift in response bias but truly reflect improvement of recognition performance. Differences in the ecological validity of study paradigms are discussed.

Correlation, temperature and disorder: Recent developments in the one-step description of angle-resolved photoemission

NASA Astrophysics Data System (ADS)

Braun, Jürgen; Minár, Ján; Ebert, Hubert

2018-04-01

Various apparative developments extended the potential of angle-resolved photoemission spectroscopy tremendously during the last two decades. Modern experimental arrangements consisting of new photon sources, analyzers and detectors supply not only extremely high angle and energy resolution but also spin resolution. This provides an adequate platform to study in detail new materials like low-dimensional magnetic structures, Rashba systems, topological insulator materials or high TC superconductors. The interest in such systems has grown enormously not only because of their technological relevance but even more because of exciting new physics. Furthermore, the use of photon energies from few eV up to several keV makes this experimental technique a rather unique tool to investigate the electronic properties of solids and surfaces. The following article reviews the corresponding recent theoretical developments in the field of angle-resolved photoemission with a special emphasis on correlation effects, temperature and relativistic aspects. The most successful theoretical approach to deal with angle-resolved photoemission is the so-called spectral function or one-step formulation of the photoemission process. Nowadays, the one-step model allows for photocurrent calculations for photon energies ranging from a few eV to more than 10 keV, to deal with arbitrarily ordered and disordered systems, to account for finite temperatures, and considering in addition strong correlation effects within the dynamical mean-field theory or similar advanced approaches.

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.

Female sterilization: update on clinical efficacy, side effects and contraindications.

PubMed

Gizzo, Salvatore; Bertocco, Anna; Saccardi, Carlo; Di Gangi, Stefania; Litta, Pietro Salvatore; D'antona, Donato; Nardelli, Giovanni Battista

2014-10-01

The aim of this review is to compare studies concerning female sterilization in order to define the most suitable approach and device for each patient considering timing, safety, cost-effectiveness, failure rate, complication rate and patient satisfaction. A systematic literature search was conducted in electronic databases MEDLINE-EMBASE-Sciencedirect and Cochrane Library between 2000 and 2012. All original descriptions, case reports, retrospective and review articles on tubal sterilization methods have been considered. Outcome measures were effectiveness, tolerability, procedure complications and female satisfaction. The ideal female sterilization system should be a simple, safe, highly efficient, easily learned, inexpensive, one-time procedure without negative side-effects. Nowadays, the trans-cervical approach is associated with minimal postoperative pain, allowing short hospitalization and fast resumption of daily activities. Laparoscopic and laparotomic approaches are considered second choices, since, particularly in developing countries, the transcervical hysteroscopic methods will increasingly spread within gynaecological clinical practice. Safety issues, hospital stay, costs and surgeons' experience are important factors in decision-making of the method for female sterilization. Hysteroscopic devices should be preferred when possible. The counselling time remains a fundamental step in choice. The decision concerning method depends on the setting, the surgeon's experience, the country's economical development and the woman's preference.

76 FR 82017 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Notice of Filing of...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-29

... the FLEX electronic book and to the FLEX electronic RFQ process, and (v) include a description of...\\ currently resting in the electronic book in the particular series to be traded.\\8\\ Resting FLEX Orders may only be entered in the electronic book as ``day orders'' and are cancelled at the close of each trade...

Theory of interaction-induced renormalization of Drude weight and plasmon frequency in chiral multilayer graphene

NASA Astrophysics Data System (ADS)

Li, Xiao; Tse, Wang-Kong

2017-02-01

We develop a theory for the optical conductivity of doped ABC-stacked multilayer graphene including the effects of electron-electron interactions. Applying the quantum kinetic formalism, we formulate a set of pseudospin Bloch equations that govern the dynamics of the nonequilibrium density matrix driven by an external ac electric field under the influence of Coulomb interactions. These equations reveal a dynamical mechanism that couples the Drude and interband responses arising from the chirality of pseudospin textures in multilayer graphene systems. We demonstrate that this results in an interaction-induced enhancement of the Drude weight and plasmon frequency strongly dependent on the pseudospin winding number. Using bilayer graphene as an example, we also study the influence of higher-energy bands and find that they contribute considerable renormalization effects not captured by a low-energy two-band description. We argue that this enhancement of Drude weight and plasmon frequency occurs generally in materials characterized by electronic chirality.

Electronic photography: a new age of medical imaging?

PubMed

Tübergen, D; Manegold, B C

1993-07-01

This is a critical overview of present conceptions of the introduction of electronic photography in medicine. It is not a complete list of products, rather it is a description of how the requirements of the physician have influenced medical illustration in the past and will continue to do so in the future. Video systems are widely used in medicine. Besides the learning and teaching of effects of television, minimal invasive surgery (MIS) has become reality through endoscopy, rapidly accepted worldwide. Documentation of endoscopic procedures and their effects is becoming routine. Therefore, the conversion of complex optical information into binary units is a logical development to save space for storage. The reproduction, storage and transfer of detailed images is already realized by digital camera systems, photo CD, scanners and picture archiving and communicating system (PACS). Now electronic imaging in medicine has to be regarded as a matter of routine. The real impact of accelerated editing will be shown in the future.

Non-resonant multipactor-A statistical model

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

Rasch, J.; Johansson, J. F.

2012-12-15

High power microwave systems operating in vacuum or near vacuum run the risk of multipactor breakdown. In order to avoid multipactor, it is necessary to make theoretical predictions of critical parameter combinations. These treatments are generally based on the assumption of electrons moving in resonance with the electric field while traversing the gap between critical surfaces. Through comparison with experiments, it has been found that only for small system dimensions will the resonant approach give correct predictions. Apparently, the resonance is destroyed due to the statistical spread in electron emission velocity, and for a more valid description it is necessarymore » to resort to rather complicated statistical treatments of the electron population, and extensive simulations. However, in the limit where resonance is completely destroyed it is possible to use a much simpler treatment, here called non-resonant theory. In this paper, we develop the formalism for this theory, use it to calculate universal curves for the existence of multipactor, and compare with previous results. Two important effects that leads to an increase in the multipactor threshold in comparison with the resonant prediction are identified. These are the statistical spread of impact speed, which leads to a lower average electron impact speed, and the impact of electrons in phase regions where the secondary electrons are immediately reabsorbed, leading to an effective removal of electrons from the discharge.« less

Effective field theories for superconducting systems with multiple Fermi surfaces

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

Braga, P.R., E-mail: pedro.rangel.braga@gmail.com; Granado, D.R., E-mail: diegorochagrana@uerj.br; Department of Physics and Astronomy, Ghent University, Krijgslaan 281-S9, 9000 Gent

2016-11-15

In this work we investigate the description of superconducting systems with multiple Fermi surfaces. For the case of one Fermi surface we re-obtain the result that the superconductor is more precisely described as a topological state of matter. Studying the case of more than one Fermi surface, we obtain the effective theory describing a time reversal symmetric topological superconductor. These results are obtained by employing a general procedure to construct effective low energy actions describing states of electromagnetic systems interacting with charges and defects. The procedure consists in taking into account the proliferation or dilution of these charges and defectsmore » and its consequences for the low energy description of the electromagnetic response of the system. We find that the main ingredient entering the low energy characterization of the system with more than one Fermi surface is a non-conservation of the canonical supercurrent triggered by particular vortex configurations.« less

Visualizing One-Dimensional Electronic States and their Scattering in Semi-conducting Nanowires

NASA Astrophysics Data System (ADS)

Beidenkopf, Haim; Reiner, Jonathan; Norris, Andrew; Nayak, Abhay Kumar; Avraham, Nurit; Shtrikman, Hadas

One-dimensional electronic systems constitute a fascinating playground for the emergence of exotic electronic effects and phases, within and beyond the Tomonaga-Luttinger liquid paradigm. More recently topological superconductivity and Majorana modes were added to that long list of phenomena. We report scanning tunneling microscopy and spectroscopy measurements conducted on pristine, epitaxialy grown InAs nanowires. We resolve the 1D electronic band structure manifested both via Van-Hove singularities in the local density-of-states, as well as by the quasi-particle interference patterns, induced by scattering from surface impurities. By studying the scattering of the one-dimensional electronic states off various scatterers, including crystallographic defects and the nanowire end, we identify new one-dimensional relaxation regimes and yet unexplored effects of interactions. Some of these may bear implications on the topological superconducting state and Majorana modes therein. The authors acknowledge support from the Israeli Science Foundation (ISF).

Prediction of Spin-Polarization Effects in Quantum Wire Transport

NASA Astrophysics Data System (ADS)

Fasol, Gerhard; Sakaki, Hiroyuki

1994-01-01

We predict a new effect for transport in quantum wires: spontaneous spin polarization. Most work on transport in mesoscopic devices has assumed a model of non interacting, spin-free electrons. We introduce spin, electron pair scattering and microscopic crystal properties into the design of mesoscopic devices. The new spin polarization effect results from the fact that in a single mode quantum wire, electron and hole bands still have two spin subbands. In general, these two spin subbands are expected to be split even in zero magnetic field. At sufficiently low temperatures the electron pair scattering rates for one spin subband ( e.g., the spin-down) can be much larger than for the other spin subband. This effect can be used for an active spin polarizer device: hot electrons in one subband ( e.g., `spin up') pass with weak pair scattering, while electrons in the opposite subband ( e.g., `spin down'), have high probability of scattering into the `spin-up' subband, resulting in spin polarization of a hot electron beam.

Theory of even-parity states and two-photon spectra of conjugated polymers

NASA Astrophysics Data System (ADS)

McWilliams, P. C. M.; Hayden, G. W.; Soos, Z. G.

1991-04-01

The two-photon absorption (TPA) spectrum of interacting π electrons in conjugated polymers is shown to be qualitatively different from any single-particle description, including the Hartree-Fock limit. Alternating transfer integrals t(1+/-δ) along the backbone lead to a weak TPA below the one-photon gap Eg for arbitrarily weak correlations at δ=0, for intermediate correlations at δ=0.07 in polyenes, and for strong correlations at any δ<1. More intense TPA is derived from two-electron transfer across Eg; this even-parity state shifts from 2Eg in single-particle theory to Eg in the limit of strong correlations in Hubbard models and is around 1.5Eg for Pariser-Parr-Pople (PPP) parameters. The PPP model, which accounts for one- and two-photon excitations of finite polyenes, is extended to even-parity states in polydiacetylenes (PDA's), polyacetylene (PA), and polysilanes (PS's). Previous experimental data for PDA and PS support both the strong TPA above Eg and weak TPA slightly below Eg for δ=0.15 in PDA and above Eg for δ~0.3 in PS. The strong TPA expected around 1.5Eg in isolated PA strands shifts to ~Eg due to interchain π-electron dispersion forces. TPA intensities in correlated states are shown to reflect both ionicity and mean-square charge separation. The even-parity states of conjugated polymers, like those of polyenes, show qualitatively different features associated with electron-electron correlations.

Many-Body Theory of Pyrochlore Iridates and Related Materials

NASA Astrophysics Data System (ADS)

Wang, Runzhi

In this thesis we focus on two problems. First we propose a numerical method for generating optimized Wannier functions with desired properties. Second we perform the state of the art density functional plus dynamical mean-field calculations in pyrochlore iridates, to investigate the physics induced by the cooperation of spin-orbit coupling and electron correlation. We begin with the introduction for maximally localized Wannier functions and other related extensions. Then we describe the current research in the field of spin-orbit coupling and its interplay with correlation effects, followed by a brief introduction of the `hot' materials of iridates. Before the end of the introduction, we discuss the numerical methods employed in our work, including the density functional theory; dynamical mean-field theory and its combination with the exact diagonalization impurity solver. Then we propose our approach for constructing an optimized set of Wannier functions, which is a generalization of the functionality of the classic maximal localization method put forward by Marzari and Vanderbilt. Our work is motivated by the requirement of the effective description of the local subspace of the Hamiltonian by the beyond density functional theory methods. In extensions of density functional theory such as dynamical mean-field theory, one may want highly accurate description of particular local orbitals, including correct centers and symmetries; while the basis for the remaining degrees of freedom is unimportant. Therefore, we develop the selectively localized Wannier function approach which allows for a greater localization in the selected subset of Wannier functions and at the same time allows us to fix the centers and ensure the point symmetries. Applications in real materials are presented to demonstrate the power of our approach. Next we move to the investigation of pyrochlore iridates, focussing on the metal-insulator transition and material dependence in these compounds. We perform combined density functional plus dynamical mean-field calculations in Lu2Ir2O7, Y2Ir2O 7, Eu2Ir2O7, with spin-orbit coupling included and both single-site and cluster approximations appiled. A broad range of Weyl metal is predicted as the intervening phase in the metal-insulator transition. By comparing to experiments, we find that the single-site approximation fails to predict the gap values and substantial difference between the Y and Eu-compound, demonstrating the inadequacy of this approximation and indicating the key role played by the intersite effects. Finally, we provide a more accurate description of the vicinity of the metal-insulator and topological transitions implied by density functional plus cluster dynamical mean-field calculations of pyrochlore iridates. We find definitive evidence of the Weyl semimetal phase, the electronic structure of which can be approximately described as ``Weyl rings" with an extremely flat dispersion of one of the Weyl bands. This Weyl semimetal phase is further investigated by the k • p analysis fitting to the numerical results. We find that this unusual structure leads to interesting behavior in the optical conductivity including a Hall effect in the interband component, and to an enhanced susceptibility.

Time-resolved spectroscopy at surfaces and adsorbate dynamics:insights from a model-system approach

NASA Astrophysics Data System (ADS)

Boström, Emil; Mikkelsen, Anders; Verdozzi, Claudio

We introduce a finite-system, model description of the initial stages of femtosecond laser induced desorption at surfaces. Using the exact many-body time evolution and also results from a novel time-dependent DFT description for electron-nuclear systems, we analyse the competition between several surface-response mechanisms and electronic correlations in the transient and longer time dynamics under the influence of dipole-coupled fields. Our model allows us to explore how coherent multiple-pulse protocols impact desorption in a variety of prototypical experiments.

LETTER TO THE EDITOR: Two-centre exchange integrals for complex exponent Slater orbitals

NASA Astrophysics Data System (ADS)

Kuang, Jiyun; Lin, C. D.

1996-12-01

The one-dimensional integral representation for the Fourier transform of a two-centre product of B functions (finite linear combinations of Slater orbitals) with real parameters is generalized to include B functions with complex parameters. This one-dimensional integral representation allows for an efficient method of calculating two-centre exchange integrals with plane-wave electronic translational factors (ETF) over Slater orbitals of real/complex exponents. This method is a significant improvement on the previous two-dimensional quadrature method of the integrals. A new basis set of the form 0953-4075/29/24/005/img1 is proposed to improve the description of pseudo-continuum states in the close-coupling treatment of ion - atom collisions.

Demonstration Advanced Avionics System (DAAS) function description

NASA Technical Reports Server (NTRS)

Bailey, A. J.; Bailey, D. G.; Gaabo, R. J.; Lahn, T. G.; Larson, J. C.; Peterson, E. M.; Schuck, J. W.; Rodgers, D. L.; Wroblewski, K. A.

1982-01-01

The Demonstration Advanced Avionics System, DAAS, is an integrated avionics system utilizing microprocessor technologies, data busing, and shared displays for demonstrating the potential of these technologies in improving the safety and utility of general aviation operations in the late 1980's and beyond. Major hardware elements of the DAAS include a functionally distributed microcomputer complex, an integrated data control center, an electronic horizontal situation indicator, and a radio adaptor unit. All processing and display resources are interconnected by an IEEE-488 bus in order to enhance the overall system effectiveness, reliability, modularity and maintainability. A detail description of the DAAS architecture, the DAAS hardware, and the DAAS functions is presented. The system is designed for installation and flight test in a NASA Cessna 402-B aircraft.

QED theory of multiphoton transitions in atoms and ions

NASA Astrophysics Data System (ADS)

Zalialiutdinov, Timur A.; Solovyev, Dmitry A.; Labzowsky, Leonti N.; Plunien, Günter

2018-03-01

This review surveys the quantum theory of electromagnetic radiation for atomic systems. In particular, a review of current theoretical studies of multiphoton processes in one and two-electron atoms and highly charged ions is provided. Grounded on the quantum electrodynamics description the multiphoton transitions in presence of cascades, spin-statistic behaviour of equivalent photons and influence of external electric fields on multiphoton in atoms and anti-atoms are discussed. Finally, the nonresonant corrections which define the validity of the concept of the excited state energy levels are introduced.

Inclusion body disease in snakes: a review and description of three cases in boa constrictors in Belgium.

PubMed

Vancraeynest, D; Pasmans, F; Martel, A; Chiers, K; Meulemans, G; Mast, J; Zwart, P; Ducatelle, R

2006-06-03

Inclusion body disease, a fatal disorder in Boidae, is reviewed, and three cases in boa constrictors, the first reported cases in Belgium, are described. The snakes showed nervous signs, and numerous eosinophilic intracytoplasmic inclusions, which are considered to be characteristic of the disease, were found in the liver and pancreas. The disease is suspected to be caused by a retrovirus, but transmission electron microscopic examinations of several tissues from one of the snakes did not reveal particles with a typical retroviral morphology.

VHDL simulation with access to transistor models

NASA Technical Reports Server (NTRS)

Gibson, J.

1991-01-01

Hardware description languages such as VHDL have evolved to aid in the design of systems with large numbers of elements and a wide range of electronic and logical abstractions. For high performance circuits, behavioral models may not be able to efficiently include enough detail to give designers confidence in a simulation's accuracy. One option is to provide a link between the VHDL environment and a transistor level simulation environment. The coupling of the Vantage Analysis Systems VHDL simulator and the NOVA simulator provides the combination of VHDL modeling and transistor modeling.

Atomistic insight into the adsorption site selectivity of stepped Au(111) surfaces

NASA Astrophysics Data System (ADS)

Gaspari, Roberto; Pignedoli, Carlo A.; Fasel, Roman; Treier, Matthias; Passerone, Daniele

2010-07-01

Using classical and ab initio simulations, we study the interplay between the Au(111) surface reconstruction and monoatomic steps on a vicinal face. The experimentally observed discommensuration line patterns on a specific vicinal are reproduced and explained, and a complete description of the structure is given. An unusual atomic arrangement is shown to be responsible for the lower reactivity of hcp segments of step edges compared to the one of fcc segments. Our results provide an unprecedented understanding of the electronic and geometric properties of the complex Au(111) surface.

[Accidents with biological material at West Paraná University Hospital].

PubMed

Murofuse, Neide Tiemi; Marziale, Maria Helena Palucci; Gemelli, Lorena Moraes Goetem

2005-08-01

It is a descriptive and retrospective study with the purpose of investigating labor accidents with biological material involving workers and trainees occurred in 2003 and 2004 in a University Hospital of Parana. For data collection, the electronic form of the Net of Occupational Accidents Prevention - REPAT has been utilized. Out of the 586 hospital workers, there was a register of 20 (3,4%) injured workers in 2003 and 23 (3,8%) in 2004, representing an increase of 15% in the notifications from one year to the other.

Microscopic Description of Electric and Magnetic Toroidal Multipoles in Hybrid Orbitals

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki

2018-03-01

We derive the quantum-mechanical operator expressions of multipoles under the space-time inversion group. We elucidate that electric and magnetic toroidal multipoles, in addition to ordinary non-toroidal ones, are fundamental pieces to express arbitrary electronic degrees of freedom. We show that electric (magnetic) toroidal multipoles higher than the dipole (monopole) can become active in a hybridized-orbital system. We also demonstrate emergent cross-correlated couplings between the electric, magnetic, and elastic degrees of freedom, such as magneto-electric and magneto(electro)-elastic coupling, under toroidal multipole orders.

N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method

NASA Astrophysics Data System (ADS)

Jeffcoat, David B.; DePrince, A. Eugene

2014-12-01

Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations.

Performance of the Effective Core Potentials of Ca, Hg and Pb in Complexes with Ligands Containing N and O Donor Atoms.

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

Ramirez, Jose Z.; Vargas, Rubicelia; Garza, Jorge

This paper presents a systematic study of the performance of the relativistic effective core potentials (RECPs) proposed by Stoll-Preuss, Christiansen-Ermler and Hay-Wadt for Ca2+, Hg2+ and Pb2+. The RECPs performance is studied when these cations are combined with ethylene glycol, 2-aminoethanol and ethylenediamine to form bidentate complexes. First, the description of the bidentate ligands is analyzed with the Kohn-Sham method by using SVWN, BLYP and B3LYP exchange-correlation functionals and they are compared with the Moeller-Plesset perturbation theory (MP2), for all these methods the TZVP basis set was used. We found that the BLYP exchange-correlation functional gives similar results that thosemore » obtained by the B3LYP and MP2 methods. Thus, the bidentate metal complexes were studied with the BLYP method combined with the RECPs. In order to compare RECPs performance, all the systems considered in this work were studied with the relativistic all-electron Douglas-Kroll (DK3) method. We observed that the Christiansen-Ermler RECPs give the best energetic and geometrical description for Ca and Hg complexes when compared with the all-electron method. For Pb complexes the spin-orbit interaction and Basis Set Superposition error must be taken into account in the RECP. In general, the trend showed in the complexation energies with the all-electron method is followed by the complexation energies computed with all the pseudopotential tested in this work. Battelle operates PNNL for the USDOE.« less

Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective

NASA Astrophysics Data System (ADS)

Zhao, Xin; Geskin, Victor; Stadler, Robert

2017-03-01

Destructive quantum interference (DQI) in single molecule electronics is a purely quantum mechanical effect and is entirely defined by the inherent properties of the molecule in the junction such as its structure and symmetry. This definition of DQI by molecular properties alone suggests its relation to other more general concepts in chemistry as well as the possibility of deriving simple models for its understanding and molecular device design. Recently, two such models have gained a wide spread attention, where one was a graphical scheme based on visually inspecting the connectivity of the carbon sites in conjugated π systems in an atomic orbital (AO) basis and the other one puts the emphasis on the amplitudes and signs of the frontier molecular orbitals (MOs). There have been discussions on the range of applicability for these schemes, but ultimately conclusions from topological molecular Hamiltonians should not depend on whether they are drawn from an AO or a MO representation, as long as all the orbitals are taken into account. In this article, we clarify the relation between both models in terms of the zeroth order Green's function and compare their predictions for a variety of systems. From this comparison, we conclude that for a correct description of DQI from a MO perspective, it is necessary to include the contributions from all MOs rather than just those from the frontier orbitals. The cases where DQI effects can be successfully predicted within a frontier orbital approximation we show them to be limited to alternant even-membered hydrocarbons, as a direct consequence of the Coulson-Rushbrooke pairing theorem in quantum chemistry.

Users’ acceptance and attitude in regarding electronic medical record at central polyclinic of oil industry in Isfahan, Iran

PubMed Central

Tavakoli, Nahid; Shahin, Arash; Jahanbakhsh, Maryam; Mokhtari, Habibollah; Rafiei, Maryam

2013-01-01

Introduction: Simultaneous with the rapid changes in the technology and information systems, hospitals interest in using them. One of the most common systems in hospitals is electronic medical record (EMR) whose one of uses is providing better health care quality via health information technology. Prior to its use, attempts should be put to identifying factors affecting the acceptance, attitude and utilizing of this technology. The current article aimed to study the effective factors of EMR acceptance by technology acceptance model (TAM) at central polyclinic of Oil Industry in Isfahan. Materials and Methods: This was a practical, descriptive and regression study. The population research were all EMR users at polyclinic of Oil Industry in 2012 and its sampling was simple random with 62 users. The tool of data collection was a research-made questionnaire based on TAM. The validity of questionnaire has been assigned through the strategy of content validity and health information technology experts’ views and its reliability by test-retest. Findings: The system users have positive attitude toward using EMR (56.6%). Also, users are not very satisfied with effective external (38.14%) and behavioral factors (47.8%) upon using the system. Perceived ease-of-use (PEU) and perceived usefulness (PU) were at a good level. Conclusion: Lack of relative satisfaction with using of EMR derives from factors such as appearance, screen, data and information quality and terminology. In this study, it is suggested to improve the system and the efficiency of the users through software’ external factors development. So that PEU and users’ attitude to be changed and moved in positive manner. PMID:24524089

Using the Electronic Medical Record to Refer Women Taking Category D or X Medications for Teratogen and Contraceptive Counseling

PubMed Central

Mody, Sheila K.; Wu, Jennifer; Ornelas, Marla; Kernahan, Colleen; Salas, Elizabeth; Kao, Kelly; Felix, Robert; Chambers, Christina

2015-01-01

Background Women taking teratogens may not receive teratogen and contraceptive counseling. The objective of this study is to explore the feasibility of an electronic medical record (EMR) alert and referral system to improve teratogen and contraceptive counseling. Methods We conducted a descriptive study in an academic outpatient setting to evaluate the feasibility of an EMR alert and referral system. Reproductive age women taking category D or X medications seen in family medicine clinics were referred by means of an EMR alert for teratogen and contraceptive counseling. A subset of these women consented to follow-up surveys assessing contraceptive usage before counseling, intended contraceptive method after counseling and satisfaction with the counseling. Participants were contacted at 1 and 3 months to assess contraceptive usage. Results A total of 354 women were prescribed category D or X medications by clinicians who received the EMR alert, 170 women were referred, 59 women received counseling, and 33 participants enrolled in the study. One participant did not use any contraception. Among the 32 participants using contraception, 12 (37.5%) used oral contraceptives, 11 (34.4%) used condoms, 3 (9.4%) used withdrawal, 3 (9.4%) used intrauterine devices, 2 (6.3%) used contraceptive rings, and 1 (3.1%) used the diaphragm. After counseling, one-third of participants were considering more effective contraception. Almost all participants strongly agreed or agreed that the counseling was helpful. Conclusion Creating an EMR alert and referral system for women prescribed category X or D medications is feasible. Counseling on teratogen exposure and contraception may improve the acceptability of more effective contraception. PMID:26100297

Apical negative pressure irrigation versus syringe irrigation: a systematic review of cleaning and disinfection of the root canal system.

PubMed

Konstantinidi, E; Psimma, Z; Chávez de Paz, L E; Boutsioukis, C

2017-11-01

The aim of this study was to systematically review and critically analyse the published data on the treatment outcome (primary outcome) and on the cleaning and disinfection of root canals (secondary outcomes) achieved by negative pressure irrigation as compared to syringe irrigation. An electronic search was conducted in EMBASE, LILACS, PubMed, SciELO, Scopus and Web of Knowledge using both free-text keywords and controlled vocabulary. Additional studies were sought through hand searching of endodontic journals and of the relevant chapters of endodontic textbooks. No language restriction was imposed. The retrieved studies were screened by two reviewers according to predefined criteria. Included studies were critically appraised and the extracted data were arranged in tables. The electronic search and hand search retrieved 489 titles. One clinical study and 14 in vitro studies were finally included in the review; none of these studies assessed treatment outcome, four studies assessed the antimicrobial effect, seven studies evaluated the removal of pulp tissue remnants, and four studies investigated the removal of hard tissue debris or both hard tissue debris and pulp tissue remnants. Poor standardization and description of the protocols was evident. Inconclusive results were reported about the cleaning and disinfection accomplished by the two irrigation methods. Negative pressure irrigation was more effective under certain conditions when compared to suboptimal syringe irrigation; however, the variability of the protocols hindered quantitative synthesis. There is insufficient evidence to claim general superiority of any one of these methods. The level of the available evidence is low, and the conclusions should be interpreted with caution. © 2016 International Endodontic Journal. Published by John Wiley & Sons Ltd.

Probability Theory Plus Noise: Descriptive Estimation and Inferential Judgment.

PubMed

Costello, Fintan; Watts, Paul

2018-01-01

We describe a computational model of two central aspects of people's probabilistic reasoning: descriptive probability estimation and inferential probability judgment. This model assumes that people's reasoning follows standard frequentist probability theory, but it is subject to random noise. This random noise has a regressive effect in descriptive probability estimation, moving probability estimates away from normative probabilities and toward the center of the probability scale. This random noise has an anti-regressive effect in inferential judgement, however. These regressive and anti-regressive effects explain various reliable and systematic biases seen in people's descriptive probability estimation and inferential probability judgment. This model predicts that these contrary effects will tend to cancel out in tasks that involve both descriptive estimation and inferential judgement, leading to unbiased responses in those tasks. We test this model by applying it to one such task, described by Gallistel et al. ). Participants' median responses in this task were unbiased, agreeing with normative probability theory over the full range of responses. Our model captures the pattern of unbiased responses in this task, while simultaneously explaining systematic biases away from normatively correct probabilities seen in other tasks. Copyright © 2018 Cognitive Science Society, Inc.

TOXIC EXPOSURES IN CHILDREN INVOLVING LEGALLY AND ILLEGALLY COMMERCIALIZED HOUSEHOLD SANITIZERS

PubMed Central

Campos, Alessandra Marcuz de Souza; Bucaretchi, Fábio; Fernandes, Luciane Cristina Rodrigues; Fernandes, Carla Borrasca; de Capitani, Eduardo Mello; Beck, Ana Raquel Medeiros

2017-01-01

ABSTRACT Objectives: To analyze and to compare clinical repercussions of accidents involving legally and illegally commercialized household sanitizers in children under 7 years of age. Methods: A descriptive cross-sectional design was used to collect data from electronic database of a regional Poison Control Center during one year. Data were analyzed by means of descriptive non-parametric statistics and association tests. Results: The sample had 737 reported cases. Most of the accidents occurred with children under 3 years of age (median: 1 year of age; interquartile interval: 1-3 years of age), at home (92.9%), by ingestion (97.2%). Products involved were cleaning products with low toxicity and no caustic effects (38.9%); caustics (24.1%); hydrocarbons (19.3%); pesticides/rodenticides (16.6%), and other products (1.1%). Seventy accidents were due to exposures to illegal products, mainly caustics (n=47) and rodenticides (n=15). Among the 337 children presenting post-exposure clinical manifestations, the most frequent were vomiting (n=125), oral burns (n=74), cough (n=35), drooling (n=26), and abdominal pain (n=25). Clinical manifestations were significantly more frequent after illegal products exposure (55/70 versus 282/667, p<0.01). Nineteen children had to be hospitalized (caustics, n=17; illegal products, n=12; median time of hospitalization: 2 days), 22 were submitted to esophagogastroduodenoscopy (sodium hydroxide, n=14; illegal products, n=14); and 12 cases had endoscopic alterations (severe in 2). No deaths occurred. Conclusion: Toxic exposures owing to illegal household sanitizer products are associated with greater morbidity when compared with legal ones. PMID:28977311

Strongly-correlated crystal-field approach to heavy-fermion compounds and to 3d oxides

NASA Astrophysics Data System (ADS)

Radwanski, Ryszard; Ropka, Zofia

2005-03-01

The description of electronic and magnetic properties of real compounds like LaMnO3, LaCoO3, Na2V3O7, FeO, NdAl2 and ErNi5 as well as heavy-fermion superconductor UPd2Al3 and heavy-fermion metal YbRh2Si2, both zero-temperature ground state properties and thermodynamics, will be presented pointing out the existence of a discrete atomic-like low-energy, in the meV scale, electronic structure. This low-energy many-electron discrete atomic-like electronic structure is governed by very strong electron correlations, predominantly on-site, by the intra-atomic spin-orbit coupling and by details of the local surrounding (crystal-field interactions), but later is modified by inter-site interactions. Our studies indicate that there is the highest time to ``unquench'' the orbital moment in solid state physics in description of 3d-/4f-/5f-atom containing compounds and that heavy-fermion phenomena are of the relativistic origin.

Exploring post-fall audit report data in an acute care setting.

PubMed

Tzeng, Huey-Ming; Yin, Chang-Yi

2015-06-01

This retrospective, descriptive, chart review study was done to demonstrate one strategy for communicating aggregated and actionable fall data to bedside nurses. It was conducted at a nonprofit acute care hospital in the northwestern United States to analyze the quantitative data captured in post-fall audit reports of patient falls (March 1-December 31, 2012, N = 107 falls). Descriptive and binary statistical analyses were used. The quarterly National Database of Nursing Quality Indicators 2011 and 2012 reports showed that implementation of post-fall audit reports can lead to a lower overall fall rate and a lower fall-injury rate. Increased nursing hours could be a confounding factor of the positive impact of conducting post-fall audits in this study. It is concluded that timely and systematic reporting, analysis, and interpretation of fall data in an electronic format can facilitate prevention of falls and fall injuries. © The Author(s) 2014.

Impact of Electronic Portfolios on Prospective Teachers' Participation, Motivation, and Autonomous Learning

ERIC Educational Resources Information Center

Gámiz-Sánchez, Vanesa-María; Gallego-Arrufat, María-Jesús; Crisol-Moya, Emilio

2016-01-01

This study explores the impact of electronic portfolios on undergraduate learning in higher education. Based on a descriptive study, it analyses the prospective teacher's perception of use of these tools (electronic portfolio in Moodle-Mahara, in the institutional environment of a university in southern Europe), examining the variables…

Restrictions on the Quasi-Linear Description of Electron-Chorus Interaction in the Earth's Magnetosphere

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Sibeck, David G.

2013-01-01

The interaction of electrons with coherent chorus waves in the random phase approximation can be described as quasi-linear diffusion for waves with amplitudes below some limit. The limit is calculated for relativistic and non-relativistic electrons. For stronger waves, the friction force should be taken into account.

Problems in Learning of Electronic Filing at Vocational School in Yogyakarta Special Region, Indonesia

ERIC Educational Resources Information Center

Sutirman; Muhyadi; Surjono, Herman Dwi

2017-01-01

This study aims to investigate the learning implementation of electronic filing and problems faced by teachers in learning implementing of electronic filing. This study is a descriptive research with qualitative approach. Collecting data used interview and documentation techniques. The research subjects consisted of 29 teachers who teach Filing…

Assessment of higher order correlation effects with the help of Moller-Plesset perturbation theory up to sixth order

NASA Astrophysics Data System (ADS)

He, Yuan; Cremer, Dieter

For 30 molecules and two atoms, MP n correlation energies up to n = 6 are computed and used to analyse higher order correlation effects and the initial convergence behaviour of the MP n series. Particularly useful is the analysis of correlation contributions E(n)XY ...( n = 4,5,6; X , Y ,... = S, D, T, Q denoting single, double, triple, and quadruple excitations) in the form of correlation energy spectra. Two classes of system are distinguished, namely class A systems possessing well separated electron pairs and class B systems which are characterized by electron clustering in certain regions of atomic and molecular space. For class A systems, electron pair correlation effects as described by D, Q, DD, DQ, QQ, DDD, etc., contributions are most important, which are stepwise included at MP n with n = 2,... ,6. Class A systems are reasonably described by MP n theory, which is reflected by the fact that convergence of the MP n series is monotonic (but relatively slow) for class A systems. The description of class B systems is difficult since three- and four-electron correlation effects and couplings between two-, three-, and four-electron correlation effects missing for lower order perturbation theory are significant. MP n methods, which do not cover these effects, simulate higher order with lower order correlation effects thus exaggerating the latter, which has to be corrected with increasing n. Consequently, the MP n series oscillates for class B systems at low orders. A possible divergence of the MP n series is mostly a consequence of an unbalanced basis set. For example, diffuse functions added to an unsaturated sp basis lead to an exaggeration of higher order correlation effects, which can cause enhanced oscillations and divergence of the MP n series.

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.

PubMed

List, Nanna Holmgaard; Kauczor, Joanna; Saue, Trond; Jensen, Hans Jørgen Aagaard; Norman, Patrick

2015-06-28

We present a formulation of molecular response theory for the description of a quantum mechanical molecular system in the presence of a weak, monochromatic, linearly polarized electromagnetic field without introducing truncated multipolar expansions. The presentation focuses on a description of linear absorption by adopting the energy-loss approach in combination with the complex polarization propagator formulation of response theory. Going beyond the electric-dipole approximation is essential whenever studying electric-dipole-forbidden transitions, and in general, non-dipolar effects become increasingly important when addressing spectroscopies involving higher-energy photons. These two aspects are examined by our study of the near K-edge X-ray absorption fine structure of the alkaline earth metals (Mg, Ca, Sr, Ba, and Ra) as well as the trans-polyenes. In following the series of alkaline earth metals, the sizes of non-dipolar effects are probed with respect to increasing photon energies and a detailed assessment of results is made in terms of studying the pertinent transition electron densities and in particular their spatial extension in comparison with the photon wavelength. Along the series of trans-polyenes, the sizes of non-dipolar effects are probed for X-ray spectroscopies on organic molecules with respect to the spatial extension of the chromophore.

Intervalley scattering induced by Coulomb interaction and disorder in carbon-nanotube quantum dots

NASA Astrophysics Data System (ADS)

Secchi, Andrea; Rontani, Massimo

2013-09-01

We develop a theory of intervalley Coulomb scattering in semiconducting carbon-nanotube quantum dots, taking into account the effects of curvature and chirality. Starting from the effective mass description of single-particle states, we study the two-electron system by fully including Coulomb interaction, spin-orbit coupling, and short-range disorder. We find that the energy level splittings associated with intervalley scattering are nearly independent of the chiral angle and, while smaller than those due to spin-orbit interaction, large enough to be measurable.

Op-Amps as Building Blocks in an Undergraduate Project-Type Electronics Lab

ERIC Educational Resources Information Center

Babcock, L. E.; Vignos, J. H.

1973-01-01

Describes a project-type undergraduate laboratory in electronics which utilizes integrated circuit operational amplifiers. Includes a brief account of ideal and nonideal operational amplifiers and a detailed description of the projects. (DF)

Columbus electronic freight management evaluation final report : June 2008.

DOT National Transportation Integrated Search

2008-06-01

This document provides the independent evaluation of the USDOT-sponsored Columbus Electronic Freight Management (CEFM) Operational Test, which occurred from late May 2007 until December 2007. The Evaluation report includes descriptions of the CEFM sy...

Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties.

PubMed

Rybkin, Vladimir V; VandeVondele, Joost

2017-04-06

Nuclear quantum effects (NQEs) on the reduction and oxidation properties of small aqueous species (CO 2 , HO 2 , and O 2 ) are quantified and rationalized by first-principles molecular dynamics and thermodynamic integration. Vertical electron attachment, or electron affinity, and detachment energies (VEA and VDE) are strongly affected by NQEs, decreasing in absolute value by 0.3 eV going from a classical to a quantum description of the nuclei. The effect is attributed to NQEs that lessen the solvent response upon oxidation/reduction. The reduction of solvent reorganization energy is expected to be general for small solutes in water. In the thermodynamic integral that yields the free energy of oxidation/reduction, these large changes enter with opposite sign, and only a small net effect (0.1 eV) remains. This is not obvious for CO 2 , where the integrand is strongly influenced by NQEs due to the onset of interaction of the reduced orbital with the conduction band of the liquid during thermodynamic integration. We conclude that NQEs might not have to be included in the computation of redox potentials, unless high accuracy is needed, but are important for VEA and VDE calculations.

Controlling Light to Make the Most Energy From the Sun

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

Callahan, Dennis; Corcoran, Chris; Eisler, Carissa

Representing the Light-Material Interactions in Energy Conversion (LMI), this document is one of the entries in the Ten Hundred and One Word Challenge. As part of the challenge, the 46 Energy Frontier Research Centers were invited to represent their science in images, cartoons, photos, words and original paintings, but any descriptions or words could only use the 1000 most commonly used words in the English language, with the addition of one word important to each of the EFRCs and the mission of DOE energy. The mission of LMI to tailor the morphology, complex dielectric structure, and electronic properties of mattermore » so as to sculpt the flow of sunlight and heat, enabling light conversion to electrical and chemical energy with unprecedented efficiency.« less

Interplanetary charged particle models (1974). [and the effects of cosmic exposure upon spacecraft and spacecraft components

NASA Technical Reports Server (NTRS)

Divine, N.

1975-01-01

The design of space vehicles for operation in interplanetary space is given, based on descriptions of solar wind, solar particle events, and galactic cosmic rays. A state-of-the-art review is presented and design criteria are developed from experiment findings aboard interplanetary and high-altitude earth-orbiting spacecraft. Solar cells were found to be particularly sensitive. Solar protons may also impact the reliability of electric propulsion systems and spacecraft surfaces, as well as causing interference, detector saturation, and spurious signals. Galactic cosmic-ray impact can lead to similar electronic failure and interference and may register in photographic films and other emulsions. It was concluded that solar wind electron measurements might result from differential charging when shadowed portions of the spacecraft acquired a negative charge from electron impact.

Characterization and reactivity of a terminal nickel(III)-oxygen adduct.

PubMed

Pirovano, Paolo; Farquhar, Erik R; Swart, Marcel; Fitzpatrick, Anthony J; Morgan, Grace G; McDonald, Aidan R

2015-02-23

High-valent terminal metal-oxygen adducts are hypothesized to be the potent oxidizing reactants in late transition metal oxidation catalysis. In particular, examples of high-valent terminal nickel-oxygen adducts are scarce, meaning there is a dearth in the understanding of such oxidants. A monoanionic Ni(II)-bicarbonate complex has been found to react in a 1:1 ratio with the one-electron oxidant tris(4-bromophenyl)ammoniumyl hexachloroantimonate, yielding a thermally unstable intermediate in high yield (ca. 95%). Electronic absorption, electronic paramagnetic resonance, and X-ray absorption spectroscopies and density functional theory calculations confirm its description as a low-spin (S = 1/2), square planar Ni(III)-oxygen adduct. This rare example of a high-valent terminal nickel-oxygen complex performs oxidations of organic substrates, including 2,6-di-tert-butylphenol and triphenylphosphine, which are indicative of hydrogen atom abstraction and oxygen atom transfer reactivity, respectively. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

X-ray radiation generated by a beam of relativistic electrons in composite structure

NASA Astrophysics Data System (ADS)

Blazhevich, S. V.; Noskov, A. V.

2018-04-01

The dynamic theory of coherent X-ray radiation generated by a beam of relativistic electrons in the three-layer structure consisting of an amorphous layer, a vacuum (air) layer and a single crystal has been developed. The phenomenon description is based on two main radiation mechanisms, namely, parametric X-ray radiation (PXR) and diffracted transition radiation (DTR). The possibility to increase the spectral-angular density of DTR under the condition of constructive interference of the transition radiation waves from different boundaries of such a structure has been demonstrated. It is shown that little changes in the layers thicknesses should not cause a considerable change in the interference picture, for example, the transition of constructive interference into destructive one. It means that in the considered process the conditions of constructive interference are enough stable to use them for increasing the intensity of X-ray source that can be created based on the interaction of relativistic electrons with such a structure.

Jupiter's Magnetosphere: Plasma Description from the Ulysses Flyby.

PubMed

Bame, S J; Barraclough, B L; Feldman, W C; Gisler, G R; Gosling, J T; McComas, D J; Phillips, J L; Thomsen, M F; Goldstein, B E; Neugebauer, M

1992-09-11

Plasma observations at Jupiter show that the outer regions of the Jovian magnetosphere are remarkably similar to those of Earth. Bow-shock precursor electrons and ions were detected in the upstream solar wind, as at Earth. Plasma changes across the bow shock and properties of the magnetosheath electrons were much like those at Earth, indicating that similar processes are operating. A boundary layer populated by a varying mixture of solar wind and magnetospheric plasmas was found inside the magnetopause, again as at Earth. In the middle magnetosphere, large electron density excursions were detected with a 10-hour periodicity as planetary rotation carried the tilted plasma sheet past Ulysses. Deep in the magnetosphere, Ulysses crossed a region, tentatively described as magnetically connected to the Jovian polar cap on one end and to the interplanetary magnetic field on the other. In the inner magnetosphere and lo torus, where corotation plays a dominant role, measurements could not be made because of extreme background rates from penetrating radiation belt particles.

Stable room-temperature ferromagnetic phase at the FeRh(100) surface

DOE PAGES

Pressacco, Federico; Uhlir, Vojtech; Gatti, Matteo; ...

2016-03-03

Interfaces and low dimensionality are sources of strong modifications of electronic, structural, and magnetic properties of materials. FeRh alloys are an excellent example because of the first-order phase transition taking place at ~400 K from an antiferromagnetic phase at room temperature to a high temperature ferromagnetic one. It is accompanied by a resistance change and volume expansion of about 1%. We have investigated the electronic and magnetic properties of FeRh(100) epitaxially grown on MgO by combining spectroscopies characterized by different probing depths, namely X-ray magnetic circular dichroism and photoelectron spectroscopy. Furthermore, we find that the symmetry breaking induced at themore » Rh-terminated surface stabilizes a surface ferromagnetic layer involving five planes of Fe and Rh atoms in the nominally antiferromagnetic phase at room temperature. First-principles calculations provide a microscopic description of the structural relaxation and the electron spin-density distribution that support the experimental findings.« less

One- and two-dimensional pulse electron paramagnetic resonance spectroscopy: concepts and applications.

PubMed

Van Doorslaer, S; Schweiger, A

2000-06-01

During the last two decades, the possibilities of pulse electron paramagnetic resonance (EPR) and pulse electron nuclear double resonance (ENDOR) spectroscopy have increased tremendously. While at the beginning of the 1980s pulse-EPR and ENDOR applications were still a rarity, the techniques are now very frequently applied in chemistry, physics, materials science, biology and mineralogy. This is mainly due to the considerable efforts invested in the last few years on instrument development and pulse-sequence design. Pulse-EPR spectrometers are now commercially available, which enables many research groups to use these techniques. In this work, an overview of state-of-the-art pulse EPR and ENDOR spectroscopy is given. The rapid expansion of the field, however, does not allow us to give an exhaustive record of all the pulse methods introduced so far. After a brief and very qualitative description of the basic principles of pulse EPR, we discuss some of the experiments in more detail and illustrate the potential of the methods with a number of selected applications.

The model of the optical-electronic control system of vehicles location at level crossing

NASA Astrophysics Data System (ADS)

Verezhinskaia, Ekaterina A.; Gorbachev, Aleksei A.; Maruev, Ivan A.; Shavrygina, Margarita A.

2016-04-01

Level crossing - one of the most dangerous sections of the road network, where railway line crosses motor road at the same level. The collision of trains with vehicles at a level crossing is a serious type of road traffic accidents. The purpose of this research is to develop complex optical electronic control system of vehicles location in the dangerous zone of level crossing. The system consists of registration blocks (including photodetector, lens, infrared emitting diode), determinant devices and camera installed within the boundaries of level crossing. The system performs detection of objects (vehicles) by analysing the time of the object movement opposite to the registration block and level of the reflected signal from the object. The paper presents theoretical description and experimental research of main principles of the system operation. Experimental research of the system model with selected optical-electronic components have confirmed the possibility of metal objects detection at the required distance (0.5 - 2 m) with different values of background illuminance.

Axisymmetric plasma equilibria in a Kerr metric

NASA Astrophysics Data System (ADS)

Elsässer, Klaus

2001-10-01

Plasma equilibria near a rotating black hole are considered within the multifluid description. An isothermal two-component plasma with electrons and positrons or ions is determined by four structure functions and the boundary conditions. These structure functions are the Bernoulli function and the toroidal canonical momentum per mass for each species. The quasi-neutrality assumption (no charge density, no toroidal current) allows to solve Maxwell's equations analytically for any axisymmetric stationary metric, and to reduce the fluid equations to one single scalar equation for the stream function \\chi of the positrons or ions, respectively. The basic smallness parameter is the ratio of the skin depth of electrons to the scale length of the metric and fluid quantities, and, in the case of an electron-ion plasma, the mass ratio m_e/m_i. The \\chi-equation can be solved by standard methods, and simple solutions for a Kerr geometry are available; they show characteristic flow patterns, depending on the structure functions and the boundary conditions.

Unravelling electronic and structural requisites of triplet-triplet energy transfer by advanced electron paramagnetic resonance and density functional theory

NASA Astrophysics Data System (ADS)

Di Valentin, M.; Salvadori, E.; Barone, V.; Carbonera, D.

2013-10-01

Advanced electron paramagnetic resonance (EPR) techniques, in combination with Density Functional theory (DFT), have been applied to the comparative study of carotenoid triplet states in two major photosynthetic antenna complexes, the Peridinin-chlorophyll a-protein of dinoflagellates and the light-harvesting complex II of higher plants. Carotenoid triplet states are populated by triplet-triplet energy transfer (TTET) from chlorophyll molecules to photoprotect the system from singlet oxygen formation under light-stress conditions. The TTET process is strongly dependent on the relative arrangement and on the electronic properties of the triplet states involved. The proposed spectroscopic approach exploits the concept of spin conservation during TTET, which leads to recognisable spin polarisation effects in the time-resolved and field-swept echo-detected EPR spectra. The electron spin polarisation produced at the carotenoid acceptor site depends on the initial polarisation of the chlorophyll donor and on the relative geometrical arrangement of the donor-acceptor zero-field splitting axes. We have demonstrated that a proper analysis of the spectra in the framework of spin angular momentum conservation allows to derive the pathways of TTET and to gain insight into the structural requirements of this mechanism for those antenna complexes, whose X-ray structure is available. We have further proved that this method, developed for natural antenna complexes of known X-ray structure, can be extended to systems lacking structural information in order to derive the relative arrangement of the partners in the energy transfer process. The structural requirements for efficient TTET, obtained from time-resolved and pulse EPR, have been complemented by a detailed description of the electronic structure of the carotenoid triplet state, provided by pulse Electron-Nuclear DOuble Resonance (ENDOR) experiments. Triplet-state hyperfine couplings of the α- and β-protons of the carotenoid conjugated chain have been assigned with the aid of quantum chemical calculation. DFT predictions of the electronic structure of the carotenoid triplet state, in terms of spin density distribution, frontier orbital description and orbital excitation represent suitable building blocks toward a deeper understanding of electronic requirements for efficient TTET.

Theory for cross effect dynamic nuclear polarization under magic-angle spinning in solid state nuclear magnetic resonance: the importance of level crossings.

PubMed

Thurber, Kent R; Tycko, Robert

2012-08-28

We present theoretical calculations of dynamic nuclear polarization (DNP) due to the cross effect in nuclear magnetic resonance under magic-angle spinning (MAS). Using a three-spin model (two electrons and one nucleus), cross effect DNP with MAS for electron spins with a large g-anisotropy can be seen as a series of spin transitions at avoided crossings of the energy levels, with varying degrees of adiabaticity. If the electron spin-lattice relaxation time T(1e) is large relative to the MAS rotation period, the cross effect can happen as two separate events: (i) partial saturation of one electron spin by the applied microwaves as one electron spin resonance (ESR) frequency crosses the microwave frequency and (ii) flip of all three spins, when the difference of the two ESR frequencies crosses the nuclear frequency, which transfers polarization to the nuclear spin if the two electron spins have different polarizations. In addition, adiabatic level crossings at which the two ESR frequencies become equal serve to maintain non-uniform saturation across the ESR line. We present analytical results based on the Landau-Zener theory of adiabatic transitions, as well as numerical quantum mechanical calculations for the evolution of the time-dependent three-spin system. These calculations provide insight into the dependence of cross effect DNP on various experimental parameters, including MAS frequency, microwave field strength, spin relaxation rates, hyperfine and electron-electron dipole coupling strengths, and the nature of the biradical dopants.

Energetic electron processes fluorescence effects for structured nanoparticles X-ray analysis and nuclear medicine applications

NASA Astrophysics Data System (ADS)

Taborda, A.; Desbrée, A.; Carvalho, A.; Chaves, P. C.; Reis, M. A.

2016-08-01

Superparamagnetic iron oxide (SPIO) nanoparticles are widely used as contrast agents for nuclear magnetic resonance imaging (MRI), and can be modified for improved imaging or to become tissue-specific or even protein-specific. The knowledge of their detailed elemental composition characterisation and potential use in nuclear medicine applications, is, therefore, an important issue. X-ray fluorescence techniques such as particle induced X-ray emission (PIXE) or X-ray fluorescence spectrometry (XRF), can be used for elemental characterisation even in problematic situations where very little sample volume is available. Still, the fluorescence coefficient of Fe is such that, during the decay of the inner-shell ionised atomic structure, keV Auger electrons are produced in excess to X-rays. Since cross-sections for ionisation induced by keV electrons, for low atomic number atoms, are of the order of 103 barn, care should be taken to account for possible fluorescence effects caused by Auger electrons, which may lead to the wrong quantification of elements having atomic number lower than the atomic number of Fe. Furthermore, the same electron processes will occur in iron oxide nanoparticles containing 57Co, which may be used for nuclear medicine therapy purposes. In the present work, simple approximation algorithms are proposed for the quantitative description of radiative and non-radiative processes associated with Auger electrons cascades. The effects on analytical processes and nuclear medicine applications are quantified for the case of iron oxide nanoparticles, by calculating both electron fluorescence emissions and energy deposition on cell tissues where the nanoparticles may be embedded.

Electron-positron pairs in physics and astrophysics: From heavy nuclei to black holes

NASA Astrophysics Data System (ADS)

Ruffini, Remo; Vereshchagin, Gregory; Xue, She-Sheng

2010-02-01

Due to the interaction of physics and astrophysics we are witnessing in these years a splendid synthesis of theoretical, experimental and observational results originating from three fundamental physical processes. They were originally proposed by Dirac, by Breit and Wheeler and by Sauter, Heisenberg, Euler and Schwinger. For almost seventy years they have all three been followed by a continued effort of experimental verification on Earth-based experiments. The Dirac process, e+e-→2γ, has been by far the most successful. It has obtained extremely accurate experimental verification and has led as well to an enormous number of new physics in possibly one of the most fruitful experimental avenues by introduction of storage rings in Frascati and followed by the largest accelerators worldwide: DESY, SLAC etc. The Breit-Wheeler process, 2γ→e+e-, although conceptually simple, being the inverse process of the Dirac one, has been by far one of the most difficult to be verified experimentally. Only recently, through the technology based on free electron X-ray laser and its numerous applications in Earth-based experiments, some first indications of its possible verification have been reached. The vacuum polarization process in strong electromagnetic field, pioneered by Sauter, Heisenberg, Euler and Schwinger, introduced the concept of critical electric field Ec=me2c3/(eħ). It has been searched without success for more than forty years by heavy-ion collisions in many of the leading particle accelerators worldwide. The novel situation today is that these same processes can be studied on a much more grandiose scale during the gravitational collapse leading to the formation of a black hole being observed in Gamma Ray Bursts (GRBs). This report is dedicated to the scientific race. The theoretical and experimental work developed in Earth-based laboratories is confronted with the theoretical interpretation of space-based observations of phenomena originating on cosmological scales. What has become clear in the last ten years is that all the three above mentioned processes, duly extended in the general relativistic framework, are necessary for the understanding of the physics of the gravitational collapse to a black hole. Vice versa, the natural arena where these processes can be observed in mutual interaction and on an unprecedented scale, is indeed the realm of relativistic astrophysics. We systematically analyze the conceptual developments which have followed the basic work of Dirac and Breit-Wheeler. We also recall how the seminal work of Born and Infeld inspired the work by Sauter, Heisenberg and Euler on effective Lagrangian leading to the estimate of the rate for the process of electron-positron production in a constant electric field. In addition to reviewing the intuitive semi-classical treatment of quantum mechanical tunneling for describing the process of electron-positron production, we recall the calculations in Quantum Electro-Dynamics of the Schwinger rate and effective Lagrangian for constant electromagnetic fields. We also review the electron-positron production in both time-alternating electromagnetic fields, studied by Brezin, Itzykson, Popov, Nikishov and Narozhny, and the corresponding processes relevant for pair production at the focus of coherent laser beams as well as electron-beam-laser collision. We finally report some current developments based on the general JWKB approach which allows us to compute the Schwinger rate in spatially varying and time varying electromagnetic fields. We also recall the pioneering work of Landau and Lifshitz, and Racah on the collision of charged particles as well as the experimental success of AdA and ADONE in the production of electron-positron pairs. We then turn to the possible experimental verification of these phenomena. We review: (A) the experimental verification of the e+e-→2γ process studied by Dirac. We also briefly recall the very successful experiments of e+e- annihilation to hadronic channels, in addition to the Dirac electromagnetic channel; (B) ongoing Earth-based experiments to detect electron-positron production in strong fields by focusing coherent laser beams and by electron-beam-laser collisions; and (C) the multiyear attempts to detect electron-positron production in Coulomb fields for a large atomic number Z>137 in heavy-ion collisions. These attempts follow the classical theoretical work of Popov and Zeldovich, and Greiner and their schools. We then turn to astrophysics. We first review the basic work on the energetics and electrodynamical properties of an electromagnetic black hole and the application of the Schwinger formula around Kerr-Newman black holes as pioneered by Damour and Ruffini. We only focus on black hole masses larger than the critical mass of neutron stars, for convenience assumed to coincide with the Rhoades and Ruffini upper limit of 3.2 M⊙. In this case the electron Compton wavelength is much smaller than the space-time curvature and all previous results invariantly expressed can be applied following well established rules of the equivalence principle. We derive the corresponding rate of electron-positron pair production and introduce the concept of dyadosphere. We review the recent progress in describing the evolution of optically thick electron-positron plasma in the presence of supercritical electric field, which is relevant both in astrophysics as well as in ongoing laser beam experiments. In particular we review the recent progress based on the Vlasov-Boltzmann-Maxwell equations to study the feedback of the created electron-positron pairs on the original constant electric field. We evidence the existence of plasma oscillations and its interaction with photons leading to energy and number equipartition of photons, electrons and positrons. We finally review the recent progress obtained by using the Boltzmann equations to study the evolution of an electron-positron-photon plasma towards thermal equilibrium and determination of its characteristic timescales. The crucial difference introduced by the correct evaluation of the role of two- and three-body collisions, direct and inverse, is especially evidenced. We then present some general conclusions. The results reviewed in this report are going to be submitted to decisive tests in the forthcoming years both in physics and astrophysics. To mention only a few of the fundamental steps in testing in physics we recall, the setting up of experimental facilities at the National Ignition Facility at the Lawrence Livermore National Laboratory as well as the corresponding French Laser Mega Joule project. In astrophysics these results will be tested in galactic and extragalactic black holes observed in binary X-ray sources, active galactic nuclei, microquasars and in the process of gravitational collapse to a neutron star and also of two neutron stars to a black hole giving rise to GRBs. The astrophysical description of the stellar precursors and the initial physical conditions leading to a gravitational collapse process will be the subject of a forthcoming report. As of today no theoretical description has yet been found to explain either the emission of the remnant for supernova or the formation of a charged black hole for GRBs. Important current progress toward the understanding of such phenomena as well as of the electrodynamical structure of neutron stars, the supernova explosion and the theories of GRBs will be discussed in the above mentioned forthcoming report. What is important to recall at this stage is only that both the supernovae and GRBs processes are among the most energetic and transient phenomena ever observed in the Universe: a supernova can attain an energy of ˜1054 ergs on a timescale of a few months and GRBs can have emission of up to ˜1054 ergs in a timescale as short as a few seconds. The central role of neutron stars in the description of supernovae, as well as of black holes and the electron-positron plasma, in the description of GRBs, pioneered by one of us (RR) in 1975, are widely recognized. Only the theoretical basis to address these topics are discussed in the present report.