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Sample records for non-relativistic electron theory

  1. Non-Relativistic Superstring Theories

    SciTech Connect

    Kim, Bom Soo

    2007-12-14

    We construct a supersymmetric version of the 'critical' non-relativistic bosonic string theory [1] with its manifest global symmetry. We introduce the anticommuting bc CFT which is the super partner of the {beta}{gamma} CFT. The conformal weights of the b and c fields are both 1/2. The action of the fermionic sector can be transformed into that of the relativistic superstring theory. We explicitly quantize the theory with manifest SO(8) symmetry and find that the spectrum is similar to that of Type IIB superstring theory. There is one notable difference: the fermions are non-chiral. We further consider 'noncritical' generalizations of the supersymmetric theory using the superspace formulation. There is an infinite range of possible string theories similar to the supercritical string theories. We comment on the connection between the critical non-relativistic string theory and the lightlike Linear Dilaton theory.

  2. World Sheet Commuting beta-gamma CFT and Non-Relativistic StringTheories

    SciTech Connect

    Kim, Bom Soo

    2007-08-30

    We construct a sigma model in two dimensions with Galilean symmetry in flat target space similar to the sigma model of the critical string theory with Lorentz symmetry in 10 flat spacetime dimensions. This is motivated by the works of Gomis and Ooguri[1] and Danielsson et. al.[2, 3]. Our theory is much simpler than their theory and does not assume a compact coordinate. This non-relativistic string theory has a bosonic matter {beta}{gamma} CFT with the conformal weight of {beta} as 1. It is natural to identify time as a linear combination of {gamma} and {bar {gamma}} through an explicit realization of the Galilean boost symmetry. The angle between {gamma} and {bar {gamma}} parametrizes one parameter family of selection sectors. These selection sectors are responsible for having a non-relativistic dispersion relation without a nontrivial topology in the non-relativistic setup, which is one of the major differences from the previous works[1, 2, 3]. This simple theory is the non-relativistic analogue of the critical string theory, and there are many different avenues ahead to be investigated. We mention a possible consistent generalization of this theory with different conformal weights for the {beta}{gamma} CFT. We also mention supersymmetric generalizations of these theories.

  3. Estimates on Functional Integrals of Quantum Mechanics and Non-relativistic Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Bley, Gonzalo A.; Thomas, Lawrence E.

    2017-01-01

    We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantum mechanics and non-relativistic quantum field theory, functionals of the form {E[{exp}(A_T)]} , the (effective) action {A_T} being a function of particle trajectories up to time T. The estimates in turn yield rigorous lower bounds for ground state energies, via the Feynman-Kac formula. The upper bounds are obtained by writing the action for these functional integrals in terms of stochastic integrals. The method is illustrated in familiar quantum mechanical settings: for the hydrogen atom, for a Schrödinger operator with {1/|x|^2} potential with small coupling, and, with a modest adaptation of the method, for the harmonic oscillator. We then present our principal applications of the method, in the settings of non-relativistic quantum field theories for particles moving in a quantized Bose field, including the optical polaron and Nelson models.

  4. Nonlinear magnetosonic waves in dense plasmas with non-relativistic and ultra-relativistic degenerate electrons

    SciTech Connect

    Hussain, S.; Mahmood, S.; Rehman, Aman-ur-

    2014-11-15

    Linear and nonlinear propagation of magnetosonic waves in the perpendicular direction to the ambient magnetic field is studied in dense plasmas for non-relativistic and ultra-relativistic degenerate electrons pressure. The sources of nonlinearities are the divergence of the ions and electrons fluxes, Lorentz forces on ions and electrons fluids and the plasma current density in the system. The Korteweg-de Vries equation for magnetosonic waves propagating in the perpendicular direction of the magnetic field is derived by employing reductive perturbation method for non-relativistic as well as ultra-relativistic degenerate electrons pressure cases in dense plasmas. The plots of the magnetosonic wave solitons are also shown using numerical values of the plasma parameters such a plasma density and magnetic field intensity of the white dwarfs from literature. The dependence of plasma density and magnetic field intensity on the magnetosonic wave propagation is also pointed out in dense plasmas for both non-relativistic and ultra-relativistic degenerate electrons pressure cases.

  5. Dynamics of perturbations in Double Field Theory & non-relativistic string theory

    NASA Astrophysics Data System (ADS)

    Ko, Sung Moon; Melby-Thompson, Charles M.; Meyer, René; Park, Jeong-Hyuck

    2015-12-01

    Double Field Theory provides a geometric framework capable of describing string theory backgrounds that cannot be understood purely in terms of Riemannian geometry — not only globally (`non-geometry'), but even locally (`non-Riemannian'). In this work, we show that the non-relativistic closed string theory of Gomis and Ooguri [1] arises precisely as such a non-Riemannian string background, and that the Gomis-Ooguri sigma model is equivalent to the Double Field Theory sigma model of [2] on this background. We further show that the target-space formulation of Double Field Theory on this non-Riemannian background correctly reproduces the appropriate sector of the Gomis-Ooguri string spectrum. To do this, we develop a general semi-covariant formalism describing perturbations in Double Field Theory. We derive compact expressions for the linearized equations of motion around a generic on-shell background, and construct the corresponding fluctuation Lagrangian in terms of novel completely covariant second order differential operators. We also present a new non-Riemannian solution featuring Schrödinger conformal symmetry.

  6. Nonlinear dynamics of cold magnetized non-relativistic plasma in the presence of electron-ion collisions

    SciTech Connect

    Sahu, Biswajit; Sinha, Anjana; Roychoudhury, Rajkumar

    2015-09-15

    A numerical study is presented of the nonlinear dynamics of a magnetized, cold, non-relativistic plasma, in the presence of electron-ion collisions. The ions are considered to be immobile while the electrons move with non-relativistic velocities. The primary interest is to study the effects of the collision parameter, external magnetic field strength, and the initial electromagnetic polarization on the evolution of the plasma system.

  7. SIMULATIONS AND THEORY OF ION INJECTION AT NON-RELATIVISTIC COLLISIONLESS SHOCKS

    SciTech Connect

    Caprioli, Damiano; Pop, Ana-Roxana; Spitkovsky, Anatoly

    2015-01-10

    We use kinetic hybrid simulations (kinetic ions-fluid electrons) to characterize the fraction of ions that are accelerated to non-thermal energies at non-relativistic collisionless shocks. We investigate the properties of the shock discontinuity and show that shocks propagating almost along the background magnetic field (quasi-parallel shocks) reform quasi-periodically on ion cyclotron scales. Ions that impinge on the shock when the discontinuity is the steepest are specularly reflected. This is a necessary condition for being injected, but it is not sufficient. Also, by following the trajectories of reflected ions, we calculate the minimum energy needed for injection into diffusive shock acceleration, as a function of the shock inclination. We construct a minimal model that accounts for the ion reflection from quasi-periodic shock barrier, for the fraction of injected ions, and for the ion spectrum throughout the transition from thermal to non-thermal energies. This model captures the physics relevant for ion injection at non-relativistic astrophysical shocks with arbitrary strengths and magnetic inclinations, and represents a crucial ingredient for understanding the diffusive shock acceleration of cosmic rays.

  8. Theory and Applications of Non-relativistic and Relativistic Turbulent Reconnection

    NASA Astrophysics Data System (ADS)

    Lazarian, A.; Kowal, G.; Takamoto, M.; de Gouveia Dal Pino, E. M.; Cho, J.

    Realistic astrophysical environments are turbulent due to the extremely high Reynolds numbers of the flows. Therefore, the theories intended for describing astrophysical reconnection should not ignore the effects of turbulence. Turbulence is known to change the nature of many physical processes dramatically and in this review we claim that magnetic reconnection is not an exception. We stress that not only astrophysical turbulence is ubiquitous, but also the outflows from magnetic reconnection induce turbulence affecting the rate of turbulent reconnection. Thus turbulence must be accounted for any realistic astrophysical reconnection set up. We argue that due to the similarities of MHD turbulence in relativistic and non-relativistic cases the theory of magnetic reconnection developed for the non-relativistic case can be extended to the relativistic case and we provide numerical simulations that support this conjecture. We also provide quantitative comparisons of the theoretical predictions and results of numerical experiments, including the situations when turbulent reconnection is self-driven, i.e. the turbulence in the system is generated by the reconnection process itself. In addition, we consider observational testing of turbulent reconnection as well as numerous implications of the theory. The former includes the Sun and solar wind reconnection, while the latter include the process of reconnection diffusion induced by turbulent reconnection, the acceleration of energetic particles, bursts of turbulent reconnection related to black hole sources and gamma ray bursts. Finally, we explain why turbulent reconnection cannot be explained by turbulent resistivity or derived through the mean field approach. We also argue that the tearing reconnection transfers to fully turbulent reconnection in 3D astrophysically relevant settings with realistically high Reynolds numbers.

  9. Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei.

    PubMed

    Aucar, Ignacio A; Gómez, Sergio S; Ruiz de Azúa, Martín C; Giribet, Claudia G

    2012-05-28

    A theoretical study of the relation between the relativistic formulation of the nuclear magnetic shielding and spin-rotation tensors is presented. To this end a theoretical expression of the relativistic spin-rotation tensor is formulated, considering a molecular Hamiltonian of relativistic electrons and non-relativistic nuclei. Molecular rotation effects are introduced considering the terms of the Born-Oppenheimer decomposition, which couple the electrons and nuclei dynamics. The loss of the simple relation linking both spectral parameters in the non-relativistic formulation is further analyzed carrying out a perturbative expansion of relativistic effects by means of the linear response within the elimination of the small component approach. It is concluded that relativistic effects on the spin-rotation tensor are less important than those of the nuclear magnetic shielding tensor.

  10. Solar He-3-rich events and non-relativistic electron events: A new association

    NASA Technical Reports Server (NTRS)

    Reames, D. V.; Vonrosenvinge, T. T.; Lin, R. P.

    1984-01-01

    In 15 months of observation by the ISEE-e spacecraft, it was found that virtually all solar greater than or approximately equal to 1.3 MeV/nucleon He-3-rich events are associated with impulsive 2 to approximately 100 keV electron events, although many electron events were not accompanied by detectable He-3 increases. Both the He-3 and the electrons exhibit nearly scatter-free propagation in the interplanetary medium, and the times of onset and maximum for the He-3 and electron increases are closely related by velocity dispertion. The electron events and their related type III solar radio bursts provide, for the first time, identification of the flares which produce He-3-rich events. He-3 appears to be accelerated at the flash phase of solar flares along with nonrelativistic electrons.

  11. Non-relativistic leptogenesis

    SciTech Connect

    Bödeker, Dietrich; Wörmann, Mirco E-mail: mwoermann@physik.uni-bielefeld.de

    2014-02-01

    In many phenomenologically interesting models of thermal leptogenesis the heavy neutrinos are non-relativistic when they decay and produce the baryon asymmetry of the Universe. We propose a non-relativistic approximation for the corresponding rate equations in the non-resonant case, and a systematic way for computing relativistic corrections. We determine the leading order coefficients in these equations, and the first relativistic corrections. The non-relativistic approximation works remarkably well. It appears to be consistent with results obtained using a Boltzmann equation taking into account the momentum distribution of the heavy neutrinos, while being much simpler. We also compute radiative corrections to some of the coefficients in the rate equations. Their effect is of order 1% in the regime favored by neutrino oscillation data. We obtain the correct leading order lepton number washout rate in this regime, which leads to large ( ∼ 20%) effects compared to previous computations.

  12. Renormalization group for non-relativistic fermions.

    PubMed

    Shankar, R

    2011-07-13

    A brief introduction is given to the renormalization group for non-relativistic fermions at finite density. It is shown that Landau's theory of the Fermi liquid arises as a fixed point (with the Landau parameters as marginal couplings) and its instabilities as relevant perturbations. Applications to related areas, nuclear matter, quark matter and quantum dots, are briefly discussed. The focus will be on explaining the main ideas to people in related fields, rather than addressing the experts.

  13. Black holes, compact objects and solar system tests in non-relativistic general covariant theory of gravity

    SciTech Connect

    Greenwald, Jared; Satheeshkumar, V.H.; Wang, Anzhong E-mail: VHSatheeshkumar@baylor.edu

    2010-12-01

    We study spherically symmetric static spacetimes generally filled with an anisotropic fluid in the nonrelativistic general covariant theory of gravity. In particular, we find that the vacuum solutions are not unique, and can be expressed in terms of the U(1) gauge field A. When solar system tests are considered, severe constraints on A are obtained, which seemingly pick up the Schwarzschild solution uniquely. In contrast to other versions of the Horava-Lifshitz theory, non-singular static stars made of a perfect fluid without heat flow can be constructed, due to the coupling of the fluid with the gauge field. These include the solutions with a constant pressure. We also study the general junction conditions across the surface of a star. In general, the conditions allow the existence of a thin matter shell on the surface. When applying these conditions to the perfect fluid solutions with the vacuum ones as describing their external spacetimes, we find explicitly the matching conditions in terms of the parameters appearing in the solutions. Such matching is possible even without the presence of a thin matter shell.

  14. Holographic View of Non-relativistic Physics

    NASA Astrophysics Data System (ADS)

    Balasubramanian, Koushik

    Motivated by the AdS/CFT correspondence for relativistic CFTs, it seems natural to generalize it to non-relativistic CFTs. Such a dual description could provide insight into strong coupling phenomena observed in condensed matter systems. Scale invariance can be realized in non-relativistic theories in many ways. One freedom is the relative scale dimension of time and space, called the dynamical exponent z. In this thesis, we will mainly focus on the case where z = 2, however gravity duals for other values of z have also been found. In the first part of the thesis, we study NRCFTs that are Galilean invariant. Discrete light cone quantization (DLCQ) of N = 4 super Yang-Mills theory is an example of such a system with z = 2 scaling symmetry. A more realistic example of a system with the same set of symmetries is a system of cold fermions at unitarity. These non-relativistic systems respect a symmetry algebra known as the Schrodinger algebra. We propose a gravity dual that realizes the symmetries of the Schrodinger algebra as isometries. An unusual feature of this duality is that the bulk geometry has two extra dimensions than the CFT, instead of the usual one. The additional direction is a compact direction and shift symmetry along this direction corresponds to the particle number transformation. This solution can be embedded into string theory by performing a set of operations (known as the Null-Melvin twist) on AdS 5 x S5 solution of type IIB supergravity. This method also provides a way of finding a black hole solution which has asymptotic Schrodinger symmetries. The field theory dual of these gravity solutions happens to be a modified version of DLCQ N = 4 super Yang-Mills theory. The thermodynamics of these theories is very different from that of cold atoms. This happens to be a consequence of realizing the entire Schrodinger group as isometries of the spacetime. We give an example of a holographic realization in which the particle number symmetry is realized as

  15. Physical stress, mass, and energy for non-relativistic matter

    NASA Astrophysics Data System (ADS)

    Geracie, Michael; Prabhu, Kartik; Roberts, Matthew M.

    2017-06-01

    For theories of relativistic matter fields there exist two possible definitions of the stress-energy tensor, one defined by a variation of the action with the coframes at fixed connection, and the other at fixed torsion. These two stress-energy tensors do not necessarily coincide and it is the latter that corresponds to the Cauchy stress measured in the lab. In this note we discuss the corresponding issue for non-relativistic matter theories. We point out that while the physical non-relativistic stress, momentum, and mass currents are defined by a variation of the action at fixed torsion, the energy current does not admit such a description and is naturally defined at fixed connection. Any attempt to define an energy current at fixed torsion results in an ambiguity which cannot be resolved from the background spacetime data or conservation laws. We also provide computations of these quantities for some simple non-relativistic actions.

  16. Microscopic picture of non-relativistic classicalons

    SciTech Connect

    Berkhahn, Felix; Müller, Sophia; Niedermann, Florian; Schneider, Robert E-mail: sophia.x.mueller@physik.uni-muenchen.de E-mail: robert.bob.schneider@physik.uni-muenchen.de

    2013-08-01

    A theory of a non-relativistic, complex scalar field with derivatively coupled interaction terms is investigated. This toy model is considered as a prototype of a classicalizing theory and in particular of general relativity, for which the black hole constitutes a prominent example of a classicalon. Accordingly, the theory allows for a non-trivial solution of the stationary Gross-Pitaevskii equation corresponding to a black hole in the case of GR. Quantum fluctuations on this classical background are investigated within the Bogoliubov approximation. It turns out that the perturbative approach is invalidated by a high occupation of the Bogoliubov modes. Recently, it was proposed that a black hole is a Bose-Einstein condensate of gravitons that dynamically ensures to stay at the verge of a quantum phase transition. Our result is understood as an indication for that claim. Furthermore, it motivates a non-linear numerical analysis of the model.

  17. Ab initio non-relativistic spin dynamics

    SciTech Connect

    Ding, Feizhi; Goings, Joshua J.; Li, Xiaosong; Frisch, Michael J.

    2014-12-07

    Many magnetic materials do not conform to the (anti-)ferromagnetic paradigm where all electronic spins are aligned to a global magnetization axis. Unfortunately, most electronic structure methods cannot describe such materials with noncollinear electron spin on account of formally requiring spin alignment. To overcome this limitation, it is necessary to generalize electronic structure methods and allow each electron spin to rotate freely. Here, we report the development of an ab initio time-dependent non-relativistic two-component spinor (TDN2C), which is a generalization of the time-dependent Hartree-Fock equations. Propagating the TDN2C equations in the time domain allows for the first-principles description of spin dynamics. A numerical tool based on the Hirshfeld partitioning scheme is developed to analyze the time-dependent spin magnetization. In this work, we also introduce the coupling between electron spin and a homogenous magnetic field into the TDN2C framework to simulate the response of the electronic spin degrees of freedom to an external magnetic field. This is illustrated for several model systems, including the spin-frustrated Li{sub 3} molecule. Exact agreement is found between numerical and analytic results for Larmor precession of hydrogen and lithium atoms. The TDN2C method paves the way for the ab initio description of molecular spin transport and spintronics in the time domain.

  18. Fields and fluids on curved non-relativistic spacetimes

    NASA Astrophysics Data System (ADS)

    Geracie, Michael; Prabhu, Kartik; Roberts, Matthew M.

    2015-08-01

    We consider non-relativistic curved geometries and argue that the background structure should be generalized from that considered in previous works. In this approach the derivative operator is defined by a Galilean spin connection valued in the Lie algebra of the Galilean group. This includes the usual spin connection plus an additional "boost connection" which parameterizes the freedom in the derivative operator not fixed by torsion or metric compatibility. As an example we write down the most general theory of dissipative fluids consistent with the second law in curved non-relativistic geometries and find significant differences in the allowed transport coefficients from those found previously. Kubo formulas for all response coefficients are presented. Our approach also immediately generalizes to systems with independent mass and charge currents as would arise in multicomponent fluids. Along the way we also discuss how to write general locally Galilean invariant non-relativistic actions for multiple particle species at any order in derivatives. A detailed review of the geometry and its relation to non-relativistic limits may be found in a companion paper.

  19. Do non-relativistic neutrinos oscillate?

    NASA Astrophysics Data System (ADS)

    Akhmedov, Evgeny

    2017-07-01

    We study the question of whether oscillations between non-relativistic neutrinos or between relativistic and non-relativistic neutrinos are possible. The issues of neutrino production and propagation coherence and their impact on the above question are discussed in detail. It is demonstrated that no neutrino oscillations can occur when neutrinos that are non-relativistic in the laboratory frame are involved, except in a strongly mass-degenerate case. We also discuss how this analysis depends on the choice of the Lorentz frame. Our results are for the most part in agreement with Hinchliffe's rule.

  20. Generalized dilatation operator method for non-relativistic holography

    NASA Astrophysics Data System (ADS)

    Chemissany, Wissam; Papadimitriou, Ioannis

    2014-10-01

    We present a general algorithm for constructing the holographic dictionary for Lifshitz and hyperscaling violating Lifshitz backgrounds for any value of the dynamical exponent z and any value of the hyperscaling violation parameter θ compatible with the null energy condition. The objective of the algorithm is the construction of the general asymptotic solution of the radial Hamilton-Jacobi equation subject to the desired boundary conditions, from which the full dictionary can be subsequently derived. Contrary to the relativistic case, we find that a fully covariant construction of the asymptotic solution for running non-relativistic theories necessitates an expansion in the eigenfunctions of two commuting operators instead of one. This provides a covariant but non-relativistic grading of the expansion, according to the number of time derivatives.

  1. The relation between relativistic and non-relativistic continuum thermodynamics

    NASA Astrophysics Data System (ADS)

    Schellstede, G. O.; von Borzeszkowski, H.-H.; Chrobok, T.; Muschik, W.

    2014-01-01

    We consider the relativistic theory of irreversible processes with the aim to answer the following questions: (1) Under which conditions is this theory a relativistic generalization of the non-relativistic theory of irreversible processes (in particular, this implies to ask for the conditions under which the first law of thermodynamics can be recovered from the relativistic conservation law of total energy), and (2) how do the relativistic corrections look like? To this end, we perform a low-energy approximation for the balance equations underlying the theory, i.e., for the balances of the particle number, the energy-momentum and the entropy. It is shown that, going up to the 3rd order in the expansion series of the balances, the non-relativistic theory can be derived when one assumes that the 4-current of the particle flow is purely convective and the product of the 3-dimensional acceleration and velocity is equal to zero. Afterwards, the higher-order terms are discussed. Since our discussion mainly makes use of those balance equations that lie on the basis of most versions of continuum thermodynamics, the results do not only refer to early TIP presented by Eckart (Phys Rev 58:919, 1940) and Landau and Lifshitz (Fluid mechanics. Pergamon Press, Oxford, 1940), but also to its extended and/or general-relativistic versions.

  2. Non relativistic limit of integrable QFT and Lieb-Liniger models

    NASA Astrophysics Data System (ADS)

    Bastianello, Alvise; De Luca, Andrea; Mussardo, Giuseppe

    2016-12-01

    In this paper we study a suitable limit of integrable QFT with the aim to identify continuous non-relativistic integrable models with local interactions. This limit amounts to sending to infinity the speed of light c but simultaneously adjusting the coupling constant g of the quantum field theories in such a way to keep finite the energies of the various excitations. The QFT considered here are Toda field theories and the O(N) non-linear sigma model. In both cases the resulting non-relativistic integrable models consist only of Lieb-Liniger models, which are fully decoupled for the Toda theories while symmetrically coupled for the O(N) model. These examples provide explicit evidence of the universality and ubiquity of the Lieb-Liniger models and, at the same time, suggest that these models may exhaust the list of possible non-relativistic integrable theories of bosonic particles with local interactions.

  3. Trace anomaly for non-relativistic fermions

    NASA Astrophysics Data System (ADS)

    Auzzi, Roberto; Baiguera, Stefano; Nardelli, Giuseppe

    2017-08-01

    We study the coupling of a 2 + 1 dimensional non-relativistic spin 1/2 fermion to a curved Newton-Cartan geometry, using null reduction from an extra-dimensional relativistic Dirac action in curved spacetime. We analyze Weyl invariance in detail: we show that at the classical level it is preserved in an arbitrary curved background, whereas at the quantum level it is broken by anomalies. We compute the trace anomaly using the Heat Kernel method and we show that the anomaly coefficients a, c are proportional to the relativistic ones for a Dirac fermion in 3 + 1 dimensions. As for the previously studied scalar case, these coefficents are proportional to 1/ m, where m is the non-relativistic mass of the particle.

  4. Correspondence of I- and Q-balls as non-relativistic condensates

    SciTech Connect

    Mukaida, Kyohei; Takimoto, Masahiro E-mail: takimoto@hep-th.phys.s.u-tokyo.ac.jp

    2014-08-01

    If a real scalar field is dominated by non-relativistic modes, then it approximately conserves its particle number and obeys an equation that governs a complex scalar field theory with a conserved global U(1) symmetry. From this fact, it is shown that the I-ball (oscillon) can be naturally understood as a projection (e.g., real part) of the non-relativistic Q-ball solution. In particular, we clarify that the stability of the I-ball is guaranteed by the U(1) symmetry in the corresponding complex scalar field theory as long as the non-relativistic condition holds. We also discuss the longevity of I-ball from the perspective of the complex scalar field in terms of U(1) charge violating processes.

  5. Fundamentals of collisionless shocks for astrophysical application, 1. Non-relativistic shocks

    NASA Astrophysics Data System (ADS)

    Treumann, R. A.

    2009-12-01

    A comprehensive review is given of the theory and properties of nonrelativistic shocks in hot collisionless plasmas—in view of their possible application in astrophysics. Understanding non-relativistic collisionless shocks is an indispensable step towards a general account of collisionless astrophysical shocks of high Mach number and of their effects in dissipating flow-energy, in heating matter, in accelerating particles to high—presumably cosmic-ray—energies, and in generating detectable radiation from radio to X-rays. Non-relativistic shocks have Alfvénic Mach numbers {{fancyscript{M}}_A≪ sqrt{m_i/m_e}(ω_{pe}/ω_{ce})}, where m i / m e is the ion-to-electron mass ratio, and ω pe , ω ce are the electron plasma and cyclotron frequencies, respectively. Though high, the temperatures of such shocks are limited (in energy units) to T < m e c 2. This means that particle creation is inhibited, classical theory is applicable, and reaction of radiation on the dynamics of the shock can be neglected. The majority of such shocks are supercritical, meaning that non-relativistic shocks are unable to self-consistently produce sufficient dissipation and, thus, to sustain a stationary shock transition. As a consequence, supercritical shocks act as efficient particle reflectors. All these shocks are microscopically thin, with shock-transition width of the order of the ion inertial length λ i = c/ ω pi (with ω pi the ion plasma frequency). The full theory of such shocks is developed, and the different possible types of shocks are defined. Since all collisionless shocks are magnetised, the most important distinction is between quasi-perpendicular and quasi-parallel shocks. The former propagate about perpendicularly, the latter roughly parallel to the upstream magnetic field. Their manifestly different behaviours are described in detail. In particular, although both types of shocks are non-stationary, they have completely different reformation cycles. From numerical

  6. Intense non-relativistic cesium ion beam

    SciTech Connect

    Lampel, M.C.

    1984-02-01

    The Heavy Ion Fusion group at Lawrence Berkeley Laboratory has constructed the One Ampere Cesium Injector as a proof of principle source to supply an induction linac with a high charge density and high brightness ion beam. This is studied here. An electron beam probe was developed as the major diagnostic tool for characterizing ion beam space charge. Electron beam probe data inversion is accomplished with the EBEAM code and a parametrically adjusted model radial charge distribution. The longitudinal charge distribution was not derived, although it is possible to do so. The radial charge distribution that is derived reveals an unexpected halo of trapped electrons surrounding the ion beam. A charge fluid theory of the effect of finite electron temperature on the focusing of neutralized ion beams (Nucl. Fus. 21, 529 (1981)) is applied to the problem of the Cesium beam final focus at the end of the injector. It is shown that the theory's predictions and assumptions are consistent with the experimental data, and that it accounts for the observed ion beam radius of approx. 5 cm, and the electron halo, including the determination of an electron Debye length of approx. 10 cm.

  7. Extended Galilean symmetries of non-relativistic strings

    NASA Astrophysics Data System (ADS)

    Batlle, Carles; Gomis, Joaquim; Not, Daniel

    2017-02-01

    We consider two non-relativistic strings and their Galilean symmetries. These strings are obtained as the two possible non-relativistic (NR) limits of a relativistic string. One of them is non-vibrating and represents a continuum of non-relativistic massless particles, and the other one is a non-relativistic vibrating string. For both cases we write the generator of the most general point transformation and impose the condition of Noether symmetry. As a result we obtain two sets of non-relativistic Killing equations for the vector fields that generate the symmetry transformations. Solving these equations shows that NR strings exhibit two extended, infinite dimensional space-time symmetries which contain, as a subset, the Galilean symmetries. For each case, we compute the associated conserved charges and discuss the existence of non-central extensions.

  8. Holographic energy loss in non-relativistic backgrounds

    NASA Astrophysics Data System (ADS)

    Atashi, Mahdi; Fadafan, Kazem Bitaghsir; Farahbodnia, Mitra

    2017-03-01

    In this paper, we study some aspects of energy loss in non-relativistic theories from holography. We analyze the energy lost by a rotating heavy point particle along a circle of radius l with angular velocity ω in theories with general dynamical exponent z and hyperscaling violation exponent θ . It is shown that this problem provides a novel perspective on the energy loss in such theories. A general computation at zero and finite temperature is done and it is shown how the total energy loss rate depends non-trivially on two characteristic exponents (z,θ ). We find that at zero temperature there is a special radius l_c where the energy loss is independent of different values of (θ ,z). Also at zero temperature, there is a crossover between a regime in which the energy loss is dominated by the linear drag force and by the radiation because of the acceleration of the rotating particle. We find that the energy loss of the particle decreases by increasing θ and z. We note that, unlike in the zero temperature, there is no special radius l_c at finite temperature case.

  9. Gravity-darkening exponents for neutron and non-relativistic stars

    NASA Astrophysics Data System (ADS)

    Claret, A.

    2015-05-01

    Context. Rotation affects various aspects of the stellar structure and evolution. For example, it distorts the star and causes the energy flow to be dependent on the local gravity (von Zeipel effect). Recent advances in the semi-empirical derivation of the gravity-darkening exponents in eclipsing binaries and very fast rotators require new theoretical calculations so that the results can be compared with these observations. Aims: Using an analytical alternative method, we studied how the temperature is distributed over distorted neutron star (NS) surfaces through the gravity-darkening exponent (GDE). We also extended these investigations to non-relativistic stars. Methods: The envelopes of NS, whose properties are necessary to derive the GDE, were computed using routines of the code mesa. The non-relativistic stellar models were computed following the code granada. Results: We use a perturbation theory to derive an equation for the GDE for neutron and non-relativistic stars as a function of the rotation law, of the colatitude, and of the logarithmic derivatives of the opacity. Significant deviations from the von Zeipel's theorem were found for differentially rotating NS as well as for non-relativistic stars. This equation is also capable of predicting the transition zone in the GDE around log Teff = 3.9 for non-relativistic stars, in good agreement with observational data. We use this equation to explore the effects of differential rotation to explain the anomalous values of semi-empirical GDE found in some early-type eclipsing binaries. We also analysed the role of convection and of the change of the main thermonuclear energy source in the GDE calculations for late-type stars.

  10. Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X = H,F,Cl,Br,I) compounds.

    PubMed

    Aucar, I Agustín; Gómez, Sergio S; Melo, Juan I; Giribet, Claudia C; Ruiz de Azúa, Martín C

    2013-04-07

    In the present work, numerical results of the nuclear spin-rotation (SR) tensor in the series of compounds HX (X = H,F,Cl,Br,I) within relativistic 4-component expressions obtained by Aucar et al. [J. Chem. Phys. 136, 204119 (2012)] are presented. The SR tensors of both the H and X nuclei are discussed. Calculations were carried out within the relativistic Linear Response formalism at the Random Phase Approximation with the DIRAC program. For the halogen nucleus X, correlation effects on the non-relativistic values are shown to be of similar magnitude and opposite sign to relativistic effects. For the light H nucleus, by means of the linear response within the elimination of the small component approach it is shown that the whole relativistic effect is given by the spin-orbit operator combined with the Fermi contact operator. Comparison of "best estimate" calculated values with experimental results yield differences smaller than 2%-3% in all cases. The validity of "Flygare's relation" linking the SR tensor and the NMR nuclear magnetic shielding tensor in the present series of compounds is analyzed.

  11. A signed particle formulation of non-relativistic quantum mechanics

    SciTech Connect

    Sellier, Jean Michel

    2015-09-15

    A formulation of non-relativistic quantum mechanics in terms of Newtonian particles is presented in the shape of a set of three postulates. In this new theory, quantum systems are described by ensembles of signed particles which behave as field-less classical objects which carry a negative or positive sign and interact with an external potential by means of creation and annihilation events only. This approach is shown to be a generalization of the signed particle Wigner Monte Carlo method which reconstructs the time-dependent Wigner quasi-distribution function of a system and, therefore, the corresponding Schrödinger time-dependent wave-function. Its classical limit is discussed and a physical interpretation, based on experimental evidences coming from quantum tomography, is suggested. Moreover, in order to show the advantages brought by this novel formulation, a straightforward extension to relativistic effects is discussed. To conclude, quantum tunnelling numerical experiments are performed to show the validity of the suggested approach.

  12. Compton Effect with Non-Relativistic Kinematics

    ERIC Educational Resources Information Center

    Shivalingaswamy, T.; Kagali, B. A.

    2011-01-01

    In deducing the change of wavelength of x-rays scattered by atomic electrons, one normally makes use of relativistic kinematics for electrons. However, recoiling energies of the electrons are of the order of a few keV which is less than 0.2% of their rest energies. Hence the authors may ask whether relativistic formulae are really necessary. In…

  13. Compton Effect with Non-Relativistic Kinematics

    ERIC Educational Resources Information Center

    Shivalingaswamy, T.; Kagali, B. A.

    2011-01-01

    In deducing the change of wavelength of x-rays scattered by atomic electrons, one normally makes use of relativistic kinematics for electrons. However, recoiling energies of the electrons are of the order of a few keV which is less than 0.2% of their rest energies. Hence the authors may ask whether relativistic formulae are really necessary. In…

  14. Unstable particles in non-relativistic quantum mechanics?

    SciTech Connect

    Hernandez-Coronado, H.

    2011-10-14

    The Schroedinger equation is up-to-a-phase invariant under the Galilei group. This phase leads to the Bargmann's superselection rule, which forbids the existence of the superposition of states with different mass and implies that unstable particles cannot be described consistently in non-relativistic quantum mechanics (NRQM). In this paper we claim that Bargmann's rule neglects physical effects and that a proper description of non-relativistic quantum mechanics requires to take into account this phase through the Extended Galilei group and the definition of its action on spacetime coordinates.

  15. Non-relativistic anyons from holography

    NASA Astrophysics Data System (ADS)

    Jokela, Niko; Järvelä, Jarkko; Ramallo, Alfonso V.

    2017-03-01

    We study generic types of holographic matter residing in Lifshitz invariant defect field theory as modeled by adding probe D-branes in the bulk black hole spacetime characterized by dynamical exponent z and with hyperscaling violation exponent θ. Our main focus will be on the collective excitations of the dense matter in the presence of an external magnetic field. Constraining the defect field theory to 2 + 1 dimensions, we will also allow the gauge fields become dynamical and study the properties of a strongly coupled anyonic fluid. We will deduce the universal properties of holographic matter and show that the Einstein relation always holds.

  16. The particle production at the event horizon of a black hole as gravitational Fowler-Nordheim emission in uniformly accelerated frame, in the non-relativistic scenario

    NASA Astrophysics Data System (ADS)

    De, Sanchari; Ghosh, Sutapa; Chakrabarty, Somenath

    2015-11-01

    In the conventional scenario, the Hawking radiation is believed to be a tunneling process at the event horizon of the black hole. In the quantum field theoretic approach the Schwinger's mechanism is generally used to give an explanation of this tunneling process. It is the decay of quantum vacuum into particle anti-particle pairs near the black hole surface. However, in a reference frame undergoing a uniform accelerated motion in an otherwise flat Minkowski space-time geometry, in the non-relativistic approximation, the particle production near the event horizon of a black hole may be treated as a kind of Fowler-Nordheim field emission, which is the typical electron emission process from a metal surface under the action of an external electrostatic field. This type of emission from metal surface is allowed even at extremely low temperature. It has been noticed that in one-dimensional scenario, the Schrödinger equation satisfied by the created particle (anti-particle) near the event horizon, can be reduced to a differential form which is exactly identical with that obeyed by an electron immediately after the emission from the metal surface under the action of a strong electrostatic field. The mechanism of particle production near the event horizon of a black hole is therefore identified with Schwinger process in relativistic quantum field theory, whereas in the non-relativistic scenario it may be interpreted as Fowler-Nordheim emission process, when observed from a uniformly accelerated frame.

  17. Relativistic and non-relativistic solitons in plasmas

    NASA Astrophysics Data System (ADS)

    Barman, Satyendra Nath

    This thesis entitled as "Relativistic and Non-relativistic Solitons in Plasmas" is the embodiment of a number of investigations related to the formation of ion-acoustic solitary waves in plasmas under various physical situations. The whole work of the thesis is devoted to the studies of solitary waves in cold and warm collisionless magnetized or unmagnetized plasmas with or without relativistic effect. To analyze the formation of solitary waves in all our models of plasmas, we have employed two established methods namely - reductive perturbation method to deduce the Korteweg-de Vries (KdV) equation, the solutions of which represent the important but near exact characteristic concepts of soliton-physics. Next, the pseudopotential method to deduce the energy integral with total nonlinearity in the coupling process for exact characteristic results of solitons has been incorporated. In Chapter 1, a brief description of plasma in nature and laboratory and its generation are outlined elegantly. The nonlinear differential equations to characterize solitary waves and the relevant but important methods of solutions have been mentioned in this chapter. The formation of solitary waves in unmagnetized and magnetized plasmas, and in relativistic plasmas has been described through mathematical entity. Applications of plasmas in different fields are also put forwarded briefly showing its importance. The study of plasmas as they naturally occur in the universe encompasses number of topics including sun's corona, solar wind, planetary magnetospheres, ionospheres, auroras, cosmic rays and radiation. The study of space weather to understand the universe, communications and the activities of weather satellites are some useful areas of space plasma physics. The surface cleaning, sterilization of food and medical appliances, killing of bacteria on various surfaces, destroying of viruses, fungi, spores and plasma coating in industrial instruments ( like computers) are some of the fields

  18. Spinors in non-relativistic Chern{endash}Simons electrodynamics

    SciTech Connect

    Duval, C.; Horvathy, P.A.; Palla, L.

    1996-07-01

    It is shown that the non-relativistic {open_quote}{open_quote}Dirac{close_quote}{close_quote} equation of L{acute e}vy-Leblond, we used recently to describe a spin 1/2 field interacting non-relativistically with a Chern{endash}Simons gauge field, can be obtained by lightlike reduction from 3+1 dimensions. This allows us to prove that the system is Schr{umlt o}dinger symmetric. A spinor representation of the Schr{umlt o}dinger group is presented. Static, self-dual solutions, describing spinor vortices are given and shown to be the nonrelativistic limits of the fermionic vortices found by Cho {ital et} {ital al}. The construction is extended to external harmonic and uniform magnetic fields. Copyright {copyright} 1996 Academic Press, Inc.

  19. Cyclotron resonance in topological insulators: non-relativistic effects

    NASA Astrophysics Data System (ADS)

    Tabert, C. J.; Carbotte, J. P.

    2015-09-01

    The low-energy Hamiltonian used to describe the dynamics of the helical Dirac fermions on the surface of a topological insulator contains a subdominant non-relativistic (Schrödinger) contribution. This term can have an important effect on some properties while having no effect on others. The Hall plateaus retain the same relativistic quantization as the pure Dirac case. The height of the universal interband background conductivity is unaltered, but its onset is changed. However, the non-relativistic term leads directly to particle-hole asymmetry. It also splits the interband magneto-optical lines into doublets. Here, we find that, while the shape of the semiclassical cyclotron resonance line is unaltered, the cyclotron frequency and its optical spectral weight are changed. There are significant differences in both of these quantities for a fixed value of chemical potential or fixed doping away from charge neutrality depending on whether the Fermi energy lies in the valence or conduction band.

  20. Curved non-relativistic spacetimes, Newtonian gravitation and massive matter

    SciTech Connect

    Geracie, Michael Prabhu, Kartik Roberts, Matthew M.

    2015-10-15

    There is significant recent work on coupling matter to Newton-Cartan spacetimes with the aim of investigating certain condensed matter phenomena. To this end, one needs to have a completely general spacetime consistent with local non-relativistic symmetries which supports massive matter fields. In particular, one cannot impose a priori restrictions on the geometric data if one wants to analyze matter response to a perturbed geometry. In this paper, we construct such a Bargmann spacetime in complete generality without any prior restrictions on the fields specifying the geometry. The resulting spacetime structure includes the familiar Newton-Cartan structure with an additional gauge field which couples to mass. We illustrate the matter coupling with a few examples. The general spacetime we construct also includes as a special case the covariant description of Newtonian gravity, which has been thoroughly investigated in previous works. We also show how our Bargmann spacetimes arise from a suitable non-relativistic limit of Lorentzian spacetimes. In a companion paper [M. Geracie et al., e-print http://arxiv.org/abs/1503.02680 ], we use this Bargmann spacetime structure to investigate the details of matter couplings, including the Noether-Ward identities, and transport phenomena and thermodynamics of non-relativistic fluids.

  1. Quantum Mechanics and Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Dimock, Jonathan

    2011-02-01

    Introduction; Part I. Non-relativistic: 1. Mathematical prelude; 2. Classical mechanics; 3. Quantum mechanics; 4. Single particle; 5. Many particles; 6. Statistical mechanics; Part II. Relativistic: 7. Relativity; 8. Scalar particles and fields; 9. Electrons and photons; 10. Field theory on a manifold; Part III. Probabilistic Methods: 11. Path integrals; 12. Fields as random variables; 13. A nonlinear field theory; Appendices; References; Index.

  2. Some Mathematical Structures Including Simplified Non-Relativistic Quantum Teleportation Equations and Special Relativity

    SciTech Connect

    Woesler, Richard

    2007-02-21

    The computations of the present text with non-relativistic quantum teleportation equations and special relativity are totally speculative, physically correct computations can be done using quantum field theory, which remain to be done in future. Proposals for what might be called statistical time loop experiments with, e.g., photon polarization states are described when assuming the simplified non-relativistic quantum teleportation equations and special relativity. However, a closed time loop would usually not occur due to phase incompatibilities of the quantum states. Histories with such phase incompatibilities are called inconsistent ones in the present text, and it is assumed that only consistent histories would occur. This is called an exclusion principle for inconsistent histories, and it would yield that probabilities for certain measurement results change. Extended multiple parallel experiments are proposed to use this statistically for transmission of classical information over distances, and regarding time. Experiments might be testable in near future. However, first a deeper analysis, including quantum field theory, remains to be done in future.

  3. Non-relativistic Bondi–Metzner–Sachs algebra

    NASA Astrophysics Data System (ADS)

    Batlle, Carles; Delmastro, Diego; Gomis, Joaquim

    2017-09-01

    We construct two possible candidates for non-relativistic bms4 algebra in four space-time dimensions by contracting the original relativistic bms4 algebra. bms4 algebra is infinite-dimensional and it contains the generators of the Poincaré algebra, together with the so-called super-translations. Similarly, the proposed nrbms4 algebras can be regarded as two infinite-dimensional extensions of the Bargmann algebra. We also study a canonical realization of one of these algebras in terms of the Fourier modes of a free Schrödinger field, mimicking the canonical realization of relativistic bms4 algebra using a free Klein–Gordon field.

  4. Dark matter directional detection in non-relativistic effective theories

    SciTech Connect

    Catena, Riccardo

    2015-07-20

    We extend the formalism of dark matter directional detection to arbitrary one-body dark matter-nucleon interactions. The new theoretical framework generalizes the one currently used, which is based on 2 types of dark matter-nucleon interaction only. It includes 14 dark matter-nucleon interaction operators, 8 isotope-dependent nuclear response functions, and the Radon transform of the first 2 moments of the dark matter velocity distribution. We calculate the recoil energy spectra at dark matter directional detectors made of CF{sub 4}, CS{sub 2} and {sup 3}He for the 14 dark matter-nucleon interactions, using nuclear response functions recently obtained through numerical nuclear structure calculations. We highlight the new features of the proposed theoretical framework, and present our results for a spherical dark matter halo and for a stream of dark matter particles. This study lays the foundations for model independent analyses of dark matter directional detection experiments.

  5. Dark matter directional detection in non-relativistic effective theories

    SciTech Connect

    Catena, Riccardo

    2015-07-01

    We extend the formalism of dark matter directional detection to arbitrary one-body dark matter-nucleon interactions. The new theoretical framework generalizes the one currently used, which is based on 2 types of dark matter-nucleon interaction only. It includes 14 dark matter-nucleon interaction operators, 8 isotope-dependent nuclear response functions, and the Radon transform of the first 2 moments of the dark matter velocity distribution. We calculate the recoil energy spectra at dark matter directional detectors made of CF{sub 4}, CS{sub 2} and {sup 3}He for the 14 dark matter-nucleon interactions, using nuclear response functions recently obtained through numerical nuclear structure calculations. We highlight the new features of the proposed theoretical framework, and present our results for a spherical dark matter halo and for a stream of dark matter particles. This study lays the foundations for model independent analyses of dark matter directional detection experiments.

  6. Non-relativistic Limit of Dirac Equations in Gravitational Field and Quantum Effects of Gravity

    NASA Astrophysics Data System (ADS)

    Wu, Ning

    2006-03-01

    Based on unified theory of electromagnetic interactions and gravitational interactions, the non-relativistic limit of the equation of motion of a charged Dirac particle in gravitational field is studied. From the Schrödinger equation obtained from this non-relativistic limit, we can see that the classical Newtonian gravitational potential appears as a part of the potential in the Schrödinger equation, which can explain the gravitational phase effects found in COW experiments. And because of this Newtonian gravitational potential, a quantum particle in the earth's gravitational field may form a gravitationally bound quantized state, which has already been detected in experiments. Three different kinds of phase effects related to gravitational interactions are studied in this paper, and these phase effects should be observable in some astrophysical processes. Besides, there exists direct coupling between gravitomagnetic field and quantum spin, and radiation caused by this coupling can be used to directly determine the gravitomagnetic field on the surface of a star.

  7. Relativistic warm plasma theory of nonlinear laser-driven electron plasma waves

    SciTech Connect

    Schroeder, Carl B.; Esarey, Eric

    2010-06-30

    A relativistic, warm fluid model of a nonequilibrium, collisionless plasma is developed and applied to examine nonlinear Langmuir waves excited by relativistically-intense, short-pulse lasers. Closure of the covariant fluid theory is obtained via an asymptotic expansion assuming a non-relativistic plasma temperature. The momentum spread is calculated in the presence of an intense laser field and shown to be intrinsically anisotropic. Coupling between the transverse and longitudinal momentum variances is enabled by the laser field. A generalized dispersion relation is derived for langmuir waves in a thermal plasma in the presence of an intense laser field. Including thermal fluctuations in three velocity-space dimensions, the properties of the nonlinear electron plasma wave, such as the plasma temperature evolution and nonlinear wavelength, are examined, and the maximum amplitude of the nonlinear oscillation is derived. The presence of a relativistically intense laser pulse is shown to strongly influence the maximum plasma wave amplitude for non-relativistic phase velocities owing to the coupling between the longitudinal and transverse momentum variances.

  8. Are non-relativistic neutrinos the dark matter particles?

    NASA Astrophysics Data System (ADS)

    Nieuwenhuizen, Theo M.

    2010-06-01

    . Thereby the spead up the intracluster gas to virial speeds of 10 keV, which causes reionization without assistance of heavy stars. Within the analysis, the baryons are poor tracers of the dark matter density. This work is described in Theo M. Nieuwenhuizen, Do non-relativistic neutrinos constitute the dark matter? Europhysics Letters 86, 59001 (2009). This text of this paper is an update of this work. Structure formation is presently believed to need cold dark matter. However, hydrodynamics alone may explain baryonic clustering without this trigger. Th. M. Nieuwenhuizen, C. H. Gibson and R. E. Schild, Gravitational hydrodynamics of large scale structure formation, Europhysics Letters 2009, to appear.

  9. Benchmark Calculations of Electron-Impact Differential Cross Sections

    SciTech Connect

    Bray, I.; Bostock, C. J.; Fursa, D. V.; Hines, C. W.; Kadyrov, A. S.; Stelbovics, A. T.

    2011-05-11

    The calculation of electron-atom excitation and ionization cross section is considered in both the non-relativistic and relativistic scattering theory. We consider electron collisions with H, He, Cs, and Hg. Differential cross sections for elastic scattering and ionization are presented.

  10. Theory of free electron vortices

    PubMed Central

    Schattschneider, P.; Verbeeck, J.

    2011-01-01

    The recent creation of electron vortex beams and their first practical application motivates a better understanding of their properties. Here, we develop the theory of free electron vortices with quantized angular momentum, based on solutions of the Schrödinger equation for cylindrical boundary conditions. The principle of transformation of a plane wave into vortices with quantized angular momentum, their paraxial propagation through round magnetic lenses, and the effect of partial coherence are discussed. PMID:21930017

  11. Simulations of ion acceleration at non-relativistic shocks. II. Magnetic field amplification

    SciTech Connect

    Caprioli, D.; Spitkovsky, A.

    2014-10-10

    We use large hybrid simulations to study ion acceleration and generation of magnetic turbulence due to the streaming of particles that are self-consistently accelerated at non-relativistic shocks. When acceleration is efficient, we find that the upstream magnetic field is significantly amplified. The total amplification factor is larger than 10 for shocks with Alfvénic Mach number M = 100, and scales with the square root of M. The spectral energy density of excited magnetic turbulence is determined by the energy distribution of accelerated particles, and for moderately strong shocks (M ≲ 30) agrees well with the prediction of resonant streaming instability, in the framework of quasilinear theory of diffusive shock acceleration. For M ≳ 30, instead, Bell's non-resonant hybrid (NRH) instability is predicted and found to grow faster than resonant instability. NRH modes are excited far upstream by escaping particles, and initially grow without disrupting the current, their typical wavelengths being much shorter than the current ions' gyroradii. Then, in the nonlinear stage, most unstable modes migrate to larger and larger wavelengths, eventually becoming resonant in wavelength with the driving ions, which start diffuse. Ahead of strong shocks we distinguish two regions, separated by the free-escape boundary: the far upstream, where field amplification is provided by the current of escaping ions via NRH instability, and the shock precursor, where energetic particles are effectively magnetized, and field amplification is provided by the current in diffusing ions. The presented scalings of magnetic field amplification enable the inclusion of self-consistent microphysics into phenomenological models of ion acceleration at non-relativistic shocks.

  12. Holography of Non-relativistic String on AdS{sub 5}xS{sup 5}

    SciTech Connect

    Sakaguchi, Makoto; Yoshida, Kentaroh

    2008-11-23

    We review a holography of a non-relativistic (NR) string on AdS{sub 5}xS{sup 5}. The NR string can be regarded as a semiclassical string around an AdS{sub 2} classical solution, which corresponds to a straight Wilson line in the gauge-theory side. Non-normalizable modes of the NR string correspond to string fluctuations reaching the boundary, and cause small deformations of the Wilson line. The operator inserted on the Wilson line are found from the small deformation of the Wilson line. Normalizable modes, which exist in the Lorentzian case, are considered as wave functions in a conformal quantum mechanics.

  13. Perturbation theory in electron diffraction

    NASA Astrophysics Data System (ADS)

    Bakken, L. N.; Marthinsen, K.; Hoeier, R.

    1992-12-01

    The Bloch-wave approach is used for discussing multiple inelastic electron scattering and higher-order perturbation theory in inelastic high-energy electron diffraction. In contrast to previous work, the present work describes three-dimensional diffraction so that higher-order Laue zone (HOLZ) effects are incorporated. Absorption is included and eigenvalues and eigenvectors are calculated from a structure matrix with the inclusion of an absorptive potential. Centrosymmetric as well as non-centrosymmetric crystal structures are allowed. An iteration method with a defined generalized propagation function for solving the inelastic coupling equations is described. It is shown that a similar iteration method with the same propagation function can be used for obtaining higher-order perturbation terms for the wave-function when a perturbation is added to the crystal potential. Finally, perturbation theory by matrix calculations when a general perturbation is added to the structure matrix is considered.

  14. The Thomas–Fermi quark model: Non-relativistic aspects

    SciTech Connect

    Liu, Quan Wilcox, Walter

    2014-02-15

    The first numerical investigation of non-relativistic aspects of the Thomas–Fermi (TF) statistical multi-quark model is given. We begin with a review of the traditional TF model without an explicit spin interaction and find that the spin splittings are too small in this approach. An explicit spin interaction is then introduced which entails the definition of a generalized spin “flavor”. We investigate baryonic states in this approach which can be described with two inequivalent wave functions; such states can however apply to multiple degenerate flavors. We find that the model requires a spatial separation of quark flavors, even if completely degenerate. Although the TF model is designed to investigate the possibility of many-quark states, we find surprisingly that it may be used to fit the low energy spectrum of almost all ground state octet and decuplet baryons. The charge radii of such states are determined and compared with lattice calculations and other models. The low energy fit obtained allows us to extrapolate to the six-quark doubly strange H-dibaryon state, flavor symmetric strange states of higher quark content and possible six quark nucleon–nucleon resonances. The emphasis here is on the systematics revealed in this approach. We view our model as a versatile and convenient tool for quickly assessing the characteristics of new, possibly bound, particle states of higher quark number content. -- Highlights: • First application of the statistical Thomas–Fermi quark model to baryonic systems. • Novel aspects: spin as generalized flavor; spatial separation of quark flavor phases. • The model is statistical, but the low energy baryonic spectrum is successfully fit. • Numerical applications include the H-dibaryon, strange states and nucleon resonances. • The statistical point of view does not encourage the idea of bound many-quark baryons.

  15. Semi-classical Locality for the Non-relativistic Path Integral in Configuration Space

    NASA Astrophysics Data System (ADS)

    Gomes, Henrique

    2017-09-01

    In an accompanying paper Gomes (arXiv:1504.02818, 2015), we have put forward an interpretation of quantum mechanics based on a non-relativistic, Lagrangian 3+1 formalism of a closed Universe M, existing on timeless configuration space Q of some field over M. However, not much was said there about the role of locality, which was not assumed. This paper is an attempt to fill that gap. Locality in full can only emerge dynamically, and is not postulated. This new understanding of locality is based solely on the properties of extremal paths in configuration space. I do not demand locality from the start, as it is usually done, but showed conditions under which certain systems exhibit it spontaneously. In this way we recover semi-classical local behavior when regions dynamically decouple from each other, a notion more appropriate for extension into quantum mechanics. The dynamics of a sub-region O within the closed manifold M is independent of its complement, M-O, if the projection of extremal curves on Q onto the space of extremal curves intrinsic to O is a surjective map. This roughly corresponds to e^{i\\hat{H}t}circ prO= prOcirc e^{i\\hat{H}t}, where prO:Q→ Q_O^{partial O} is a linear projection. This criterion for locality can be made approximate—an impossible feat had it been already postulated—and it can be applied for theories which do not have hyperbolic equations of motion, and/or no fixed causal structure. When two regions are mutually independent according to the criterion proposed here, the semi-classical path integral kernel factorizes, showing cluster decomposition which is the ultimate aim of a definition of locality.

  16. Semi-classical Locality for the Non-relativistic Path Integral in Configuration Space

    NASA Astrophysics Data System (ADS)

    Gomes, Henrique

    2017-06-01

    In an accompanying paper Gomes (arXiv:1504.02818, 2015), we have put forward an interpretation of quantum mechanics based on a non-relativistic, Lagrangian 3+1 formalism of a closed Universe M, existing on timeless configuration space Q of some field over M. However, not much was said there about the role of locality, which was not assumed. This paper is an attempt to fill that gap. Locality in full can only emerge dynamically, and is not postulated. This new understanding of locality is based solely on the properties of extremal paths in configuration space. I do not demand locality from the start, as it is usually done, but showed conditions under which certain systems exhibit it spontaneously. In this way we recover semi-classical local behavior when regions dynamically decouple from each other, a notion more appropriate for extension into quantum mechanics. The dynamics of a sub-region O within the closed manifold M is independent of its complement, M-O , if the projection of extremal curves on Q onto the space of extremal curves intrinsic to O is a surjective map. This roughly corresponds to e^{i\\hat{H}t}° prO= prO° e^{i\\hat{H}t} , where prO:Q→ Q_O^{partial O} is a linear projection. This criterion for locality can be made approximate—an impossible feat had it been already postulated—and it can be applied for theories which do not have hyperbolic equations of motion, and/or no fixed causal structure. When two regions are mutually independent according to the criterion proposed here, the semi-classical path integral kernel factorizes, showing cluster decomposition which is the ultimate aim of a definition of locality.

  17. Quantum Theory of the Electron Liquid

    NASA Astrophysics Data System (ADS)

    Giuliani, Gabriele; Vignale, Giovanni

    2005-04-01

    Modern electronic devices and novel materials often derive their extraordinary properties from the intriguing, complex behavior of large numbers of electrons forming what is known as an electron liquid. This book introduces the quantum theory of the electron liquid and the mathematical techniques that describe it. The electron liquid's behavior is governed by the laws of quantum mechanics which prevail over the microscopic world of atoms and molecules.

  18. Simulations of ion acceleration at non-relativistic shocks. I. Acceleration efficiency

    SciTech Connect

    Caprioli, D.; Spitkovsky, A.

    2014-03-10

    We use two-dimensional and three-dimensional hybrid (kinetic ions-fluid electrons) simulations to investigate particle acceleration and magnetic field amplification at non-relativistic astrophysical shocks. We show that diffusive shock acceleration operates for quasi-parallel configurations (i.e., when the background magnetic field is almost aligned with the shock normal) and, for large sonic and Alfvénic Mach numbers, produces universal power-law spectra ∝p {sup –4}, where p is the particle momentum. The maximum energy of accelerated ions increases with time, and it is only limited by finite box size and run time. Acceleration is mainly efficient for parallel and quasi-parallel strong shocks, where 10%-20% of the bulk kinetic energy can be converted to energetic particles and becomes ineffective for quasi-perpendicular shocks. Also, the generation of magnetic turbulence correlates with efficient ion acceleration and vanishes for quasi-perpendicular configurations. At very oblique shocks, ions can be accelerated via shock drift acceleration, but they only gain a factor of a few in momentum and their maximum energy does not increase with time. These findings are consistent with the degree of polarization and the morphology of the radio and X-ray synchrotron emission observed, for instance, in the remnant of SN 1006. We also discuss the transition from thermal to non-thermal particles in the ion spectrum (supra-thermal region) and we identify two dynamical signatures peculiar of efficient particle acceleration, namely, the formation of an upstream precursor and the alteration of standard shock jump conditions.

  19. Detecting non-relativistic cosmic neutrinos by capture on tritium: phenomenology and physics potential

    NASA Astrophysics Data System (ADS)

    Long, Andrew J.; Lunardini, Cecilia; Sabancilar, Eray

    2014-08-01

    We study the physics potential of the detection of the Cosmic Neutrino Background via neutrino capture on tritium, taking the proposed PTOLEMY experiment as a case study. With the projected energy resolution of Δ ~ 0.15 eV, the experiment will be sensitive to neutrino masses with degenerate spectrum, m1 simeq m2 simeq m3 = mν gtrsim 0.1 eV. These neutrinos are non-relativistic today; detecting them would be a unique opportunity to probe this unexplored kinematical regime. The signature of neutrino capture is a peak in the electron spectrum that is displaced by 2 mν above the beta decay endpoint. The signal would exceed the background from beta decay if the energy resolution is Δ lesssim 0.7 mν . Interestingly, the total capture rate depends on the origin of the neutrino mass, being ΓD simeq 4 and ΓM simeq 8 events per year (for a 100 g tritium target) for unclustered Dirac and Majorana neutrinos, respectively. An enhancement of the rate of up to Script O(1) is expected due to gravitational clustering, with the unique potential to probe the local overdensity of neutrinos. Turning to more exotic neutrino physics, PTOLEMY could be sensitive to a lepton asymmetry, and reveal the eV-scale sterile neutrino that is favored by short baseline oscillation searches. The experiment would also be sensitive to a neutrino lifetime on the order of the age of the universe and break the degeneracy between neutrino mass and lifetime which affects existing bounds.

  20. Detecting non-relativistic cosmic neutrinos by capture on tritium: phenomenology and physics potential

    SciTech Connect

    Long, Andrew J.; Lunardini, Cecilia; Sabancilar, Eray E-mail: Cecilia.Lunardini@asu.edu

    2014-08-01

    We study the physics potential of the detection of the Cosmic Neutrino Background via neutrino capture on tritium, taking the proposed PTOLEMY experiment as a case study. With the projected energy resolution of Δ ∼ 0.15 eV, the experiment will be sensitive to neutrino masses with degenerate spectrum, m{sub 1} ≅ m{sub 2} ≅ m{sub 3} = m{sub ν} ∼> 0.1 eV. These neutrinos are non-relativistic today; detecting them would be a unique opportunity to probe this unexplored kinematical regime. The signature of neutrino capture is a peak in the electron spectrum that is displaced by 2 m{sub ν} above the beta decay endpoint. The signal would exceed the background from beta decay if the energy resolution is Δ ∼< 0.7 m{sub ν} . Interestingly, the total capture rate depends on the origin of the neutrino mass, being Γ{sup D} ≅ 4 and Γ{sup M} ≅ 8 events per year (for a 100 g tritium target) for unclustered Dirac and Majorana neutrinos, respectively. An enhancement of the rate of up to O(1) is expected due to gravitational clustering, with the unique potential to probe the local overdensity of neutrinos. Turning to more exotic neutrino physics, PTOLEMY could be sensitive to a lepton asymmetry, and reveal the eV-scale sterile neutrino that is favored by short baseline oscillation searches. The experiment would also be sensitive to a neutrino lifetime on the order of the age of the universe and break the degeneracy between neutrino mass and lifetime which affects existing bounds.

  1. The non-relativistic cow experiment in the uniformly accelerated reference frame

    NASA Astrophysics Data System (ADS)

    Beyer, Horst; Nitsch, Jürgen

    1986-12-01

    In consideration of the more realistic experimental circumstances in the theoretical treatment of the COW experiment, the non-relativistic phase shift of the COW experiment performed in a uniformly accelerated reference system is derived. Thereby a new contribution of the phase shift is obtained, second order in the acceleration constant, which might be measurable in the near future by using ultra cold neutrons.

  2. The Lorentz Theory of Electrons and Einstein's Theory of Relativity

    ERIC Educational Resources Information Center

    Goldberg, Stanley

    1969-01-01

    Traces the development of Lorentz's theory of electrons as applied to the problem of the electrodynamics of moving bodies. Presents evidence that the principle of relativity did not play an important role in Lorentz's theory, and that though Lorentz eventually acknowledged Einstein's work, he was unwilling to completely embrace the Einstein…

  3. The Lorentz Theory of Electrons and Einstein's Theory of Relativity

    ERIC Educational Resources Information Center

    Goldberg, Stanley

    1969-01-01

    Traces the development of Lorentz's theory of electrons as applied to the problem of the electrodynamics of moving bodies. Presents evidence that the principle of relativity did not play an important role in Lorentz's theory, and that though Lorentz eventually acknowledged Einstein's work, he was unwilling to completely embrace the Einstein…

  4. FOREWORD: Proceedings of the Adriatico Conference on Vacuum in Non-Relativistic Matter-Radiation Systems

    NASA Astrophysics Data System (ADS)

    Persico, Franco; Power, Edwin A.

    1988-01-01

    The physics of the electromagnetic vacuum, its fluctuations and its role in spontaneous emission has been studied since the early days of the quantum theory of radiation. In recent years there has been a renewed interest in the nature of the vacuum state and its potency in giving rise to observable effects. For example the question of amplification of photon signals and the way vacuum fluctuations may provide inescapable noise is fundamental to the theory of measurement. Quantum electrodynamics in cavities has become a very active area of research both experimentally and theoretically and the way the radiation field, even in vacuo, is changed by confinement is of interest and importance. The effective Einstein A-coefficient can be much smaller than in free space because the available modes are sparser in a cavity. Radiative connections such as the Lamb shift energies are also changed as the virtual photon modes are varied by the confinement. The existence of electromagnetic field energy (from the vacuum fluctuations) in the neighbourhood of atoms/molecules in their ground state is demonstrated by its effect on test molecules brought into the vicinity of the original sources. All the forces analogous to that of Van der Waals, including of course their Casimir retardations at long range, are explicable in terms of these virtual cloud effects. The Adriatico Conference on "Vacuum in Non-Relativistic Matter-Radiation Systems" held in July 1987 brought together scientists in quantum optics, quantum field theorists and others interested in the electromagnetic vacuum. It was most successful in that the participants found enough mutual agreement but with clearly defined tensions between them to provide excitement and argument throughout the four days' meeting. This volume consists of most of the papers presented at the conference. It is clear that the collection ranges from the pedagogical and the review type article to research papers with original material. The

  5. Theory of helical electron beams in gyrotrons

    SciTech Connect

    Kuftin, A.N.; Lygin, V.K.; Manuilov, V.N.; Raisky, B.V.; Solujanova, E.A.; Tsimring, S.E.

    1993-04-01

    Helical electron beams (HEB) with disturbed axial symmetry of currents density and HEB with locking electrons in magnetic trap are described. The theory of magnetron injection gun (MIG) in space-charge limited current is developed. Systems on permanent magnets forming HEB are considered. 30 refs., 12 figs., 5 tabs.

  6. Cavity loss factors of non-relativistic beams for Project X

    SciTech Connect

    Lunin, A.; Yakovlev, V.; Kazakov, S.; /Fermilab

    2011-03-01

    Cavity loss factor calculation is an important part of the total cryolosses estimation for the super conductive (SC) accelerating structures. There are two approaches how to calculate cavity loss factors, the integration of a wake potential over the bunch profile and the addition of loss factors for individual cavity modes. We applied both methods in order to get reliable results for non-relativistic beam. The time domain CST solver was used for a wake potential calculation and the frequency domain HFSS code was used for the cavity eigenmodes spectrum findings. Finally we present the results of cavity loss factors simulations for a non-relativistic part of the ProjectX and analyze it for various beam parameters.

  7. Isotropic Landau levels of relativistic and non-relativistic fermions in 3D flat space

    NASA Astrophysics Data System (ADS)

    Li, Yi; Wu, Congjun

    2012-02-01

    The usual Landau level quantization, as demonstrated in the 2D quantum Hall effect, is crucially based on the planar structure. In this talk, we explore its 3D counterpart possessing the full 3D rotational symmetry as well as the time reversal symmetry. We construct the Landau level Hamiltonians in 3 and higher dimensional flat space for both relativistic and non-relativistic fermions. The 3D cases with integer fillings are Z2 topological insulators. The non-relativistic version describes spin-1/2 fermions coupling to the Aharonov-Casher SU(2) gauge field. This system exhibits flat Landau levels in which the orbital angular momentum and the spin are coupled with a fixed helicity. Each filled Landau level contributes one 2D helical Dirac Fermi surface at an open boundary, which demonstrates the Z2 topological nature. A natural generalization to Dirac fermions is found as a square root problem of the above non-relativistic version, which can also be viewed as the Dirac equation defined on the phase space. All these Landau level problems can be generalized to arbitrary high dimensions systematically. [4pt] [1] Yi Li and Congjun Wu, arXiv:1103.5422.[0pt] [2] Yi Li, Ken Intriligator, Yue Yu and Congjun Wu, arXiv:1108.5650.

  8. About the non-relativistic limit of the phase velocity of matter waves

    NASA Astrophysics Data System (ADS)

    Mundarain, Douglas

    2017-07-01

    This work revisits the apparent paradox that emerges from some results found in many basic textbooks which address the problem of calculating the phase velocity of free particles in the relativistic regime and its relation with the same quantity in the non-relativistic regime. Because some books use the Newtonian kinetic energy and others use the total relativistic energy (including the rest energy), the non-relativistic limit of the relativistic phase velocity differs from the Newtonian phase velocity, which can be confusing for many students. This paper proposes expressing the phase velocity by first subtracting the rest energy from the relativistic energy before imposing the usual de Broglie relations. In addition to providing the corresponding Newtonian phase velocity, it also provides a relativistic Schrödinger equation which intuitively reduces to the non-relativistic Schrödinger equation in the appropriate regime. The problem of the equivalence between the relativistic Schrödinger equation and the Klein-Gordon equation is also addressed by using arguments which can be understood by undergraduate students.

  9. Development of the doppler electron velocimeter: theory.

    SciTech Connect

    Reu, Phillip L.

    2007-03-01

    Measurement of dynamic events at the nano-scale is currently impossible. This paper presents the theoretical underpinnings of a method for making these measurements using electron microscopes. Building on the work of Moellenstedt and Lichte who demonstrated Doppler shifting of an electron beam with a moving electron mirror, further work is proposed to perfect and utilize this concept in dynamic measurements. Specifically, using the concept of ''fringe-counting'' with the current principles of transmission electron holography, an extension of these methods to dynamic measurements is proposed. A presentation of the theory of Doppler electron wave shifting is given, starting from the development of the de Broglie wave, up through the equations describing interference effects and Doppler shifting in electron waves. A mathematical demonstration that Doppler shifting is identical to the conceptually easier to understand idea of counting moving fringes is given by analogy to optical interferometry. Finally, potential developmental experiments and uses of a Doppler electron microscope are discussed.

  10. The electron beam instability and turbulence theories

    NASA Technical Reports Server (NTRS)

    Dum, C. T.

    1990-01-01

    Extensions and practical applications of recent observations of electron beam-plasma interactions are investigated for the range of turbulence theories, extending from quasi-linear to strong turbulence theory, which have been developed on the basis of the Langmuir-wave excitation model. Electron foreshock observations have indicated that linear instability theory must encompass the excitation of waves whose frequencies are substantially different from those of the plasma frequency; the point of departure for such extensions should be a quantitative test of existing theories, and particle simulations conducive to such testing are presented. A step-by-step addition of physical considerations is used in such simulation studies to differentiate among nonlinear turbulence effects.

  11. Theory and modeling of electron fishbones

    NASA Astrophysics Data System (ADS)

    Vlad, G.; Fusco, V.; Briguglio, S.; Fogaccia, G.; Zonca, F.; Wang, X.

    2016-10-01

    Internal kink instabilities exhibiting fishbone like behavior have been observed in a variety of experiments where a high energy electron population, generated by strong auxiliary heating and/or current drive systems, was present. After briefly reviewing the experimental evidences of energetic electrons driven fishbones, and the main results of linear and nonlinear theory of electron fishbones, the results of global, self-consistent, nonlinear hybrid MHD-Gyrokinetic simulations will be presented. To this purpose, the extended/hybrid MHD-Gyrokinetic code XHMGC will be used. Linear dynamics analysis will enlighten the effect of considering kinetic thermal ion compressibility and diamagnetic response, and kinetic thermal electrons compressibility, in addition to the energetic electron contribution. Nonlinear saturation and energetic electron transport will also be addressed, making extensive use of Hamiltonian mapping techniques, discussing both centrally peaked and off-axis peaked energetic electron profiles. It will be shown that centrally peaked energetic electron profiles are characterized by resonant excitation and nonlinear response of deeply trapped energetic electrons. On the other side, off-axis peaked energetic electron profiles are characterized by resonant excitation and nonlinear response of barely circulating energetic electrons which experience toroidal precession reversal of their motion.

  12. Kinetic theory of free electron lasers

    SciTech Connect

    Hafizi, B.; Roberson, C.W.

    1995-12-31

    We have developed a relativistic kinetic theory of free electron lasers (FELs). The growth rate, efficiency, filling factor and radius of curvature of the radiation wave fronts are determined. We have used the theory to examine the effects of beam compression on growth rate. The theory has been extended to include self field effects on FEL operation. These effects are particularly important in compact, low voltage FELs. The surprising result is that the self field contribution to the beam quality is opposite to the emittance contribution. Hence self fields can improve beam quality, particularly in compact, low voltage FELs.

  13. Theory of the electron sheath and presheath

    SciTech Connect

    Scheiner, Brett; Baalrud, Scott D.; Yee, Benjamin T.; Hopkins, Matthew M.; Barnat, Edward V.

    2015-12-30

    Here, electron sheaths are commonly found near Langmuir probes collecting the electron saturation current. The common assumption is that the probe collects the random flux of electrons incident on the sheath, which tacitly implies that there is no electron presheath and that the flux collected is due to a velocity space truncation of the electron velocity distribution function (EVDF). This work provides a dedicated theory of electron sheaths, which suggests that they are not so simple. Motivated by EVDFs observed in particle-in-cell(PIC) simulations, a 1D model for the electron sheath and presheath is developed. In the model, under low temperature plasma conditions (Te >> Ti), an electron pressure gradient accelerates electrons in the presheath to a flow velocity that exceeds the electron thermal speed at the sheath edge. This pressure gradient generates large flow velocities compared to what would be generated by ballistic motion in response to the electric field. It is found that in many situations, under common plasma conditions, the electron presheath extends much further into the plasma than an analogous ion presheath. PIC simulations reveal that the ion density in the electron presheath is determined by a flow around the electron sheath and that this flow is due to 2D aspects of the sheath geometry. Simulations also indicate the presence of ion acoustic instabilities excited by the differential flow between electrons and ions in the presheath, which result in sheath edge fluctuations. The 1D model and time averaged PIC simulations are compared and it is shown that the model provides a good description of the electron sheath and presheath.

  14. Theory of the electron sheath and presheath

    DOE PAGES

    Scheiner, Brett; Baalrud, Scott D.; Yee, Benjamin T.; ...

    2015-12-30

    Here, electron sheaths are commonly found near Langmuir probes collecting the electron saturation current. The common assumption is that the probe collects the random flux of electrons incident on the sheath, which tacitly implies that there is no electron presheath and that the flux collected is due to a velocity space truncation of the electron velocity distribution function (EVDF). This work provides a dedicated theory of electron sheaths, which suggests that they are not so simple. Motivated by EVDFs observed in particle-in-cell(PIC) simulations, a 1D model for the electron sheath and presheath is developed. In the model, under low temperaturemore » plasma conditions (Te >> Ti), an electron pressure gradient accelerates electrons in the presheath to a flow velocity that exceeds the electron thermal speed at the sheath edge. This pressure gradient generates large flow velocities compared to what would be generated by ballistic motion in response to the electric field. It is found that in many situations, under common plasma conditions, the electron presheath extends much further into the plasma than an analogous ion presheath. PIC simulations reveal that the ion density in the electron presheath is determined by a flow around the electron sheath and that this flow is due to 2D aspects of the sheath geometry. Simulations also indicate the presence of ion acoustic instabilities excited by the differential flow between electrons and ions in the presheath, which result in sheath edge fluctuations. The 1D model and time averaged PIC simulations are compared and it is shown that the model provides a good description of the electron sheath and presheath.« less

  15. Three-body theory of electron capture

    SciTech Connect

    Macek, J.

    1987-10-30

    Capture of a free electron by a positive ion is forbidden by energy-momentum conservation. Capture of a bound electron does occur since the nucleus of the target atom can recoil and thereby absorb the energy and momentum needed to maintain energy-momentum conservation. Electron capture reactions therefore involve at least three particles all playing essential dynamical roles, that is, electron capture is an inherently three-body problem. Multiple scattering theories do incorporate much of the relevant three-body dynamics but require special care to avoid singularities peculiar the Coulomb potential. Some specific formulations will be reviewed with emphasis on observed features including the Thomas double collision peak, the continuum electron capture cusp and impact parameter dependent capture probabilities.

  16. Radiation of non-relativistic particle on a conducting sphere and a string of spheres

    NASA Astrophysics Data System (ADS)

    Shul'ga, N. F.; Syshchenko, V. V.; Larikova, E. A.

    2017-07-01

    The radiation resulting from the uniform motion of a charged particle by (or through) metal sphere is considered. The simple but rigorous description of the radiation process is developed for the case of non-relativistic particle and perfectly conducting sphere by the way of the method of images known from electrostatics. The spectral-angular and spectral densities of the diffraction and transition radiation on the single sphere are computed. The Smith-Purcell radiation caused by motion of the particle parallel to the periodic string of spheres is also considered.

  17. Electron Microdiffraction and Channeling: Theory and Applications.

    NASA Astrophysics Data System (ADS)

    Kim, Young Ock

    1988-12-01

    This thesis treats three related topics in the theory of dynamical kilovolt electron diffraction, and provides one practical application of the theory. The first topic concerns the theory of coherent electron microdiffraction for atomic clusters and precipitates. It has frequently been suggested that strains in small atomic clusters, precipitates and particles could be measured from the High Order Laue Zone (HOLZ) lines in convergent beam electron diffraction patterns (CBED). However the uncertainty principle prevents sharp lines appearing for either very small (sub-nanometer) particles or probe sizes. The visibility of HOLZ lines within the central beam disk of coherent electron microdiffraction patterns has therefore been studied using dynamical electron diffraction theory. The electron source size is also shown to affect HOLZ line visibility. The relationship between these effects is discussed, and the possibility of obtaining three dimensional lattice images in Scanning Transmission Microscopy (STEM) without tilting is also proposed. Coherent electron microdiffraction patterns have been obtained from a new crystalline precipitate found in silicon wafers annealed at 635^circ C for 256 h. The most likely structure is that of keatite (SiO_2, tetragonal). The implications for the study of oxygen precipitation in silicon are discussed. The second theoretical topic concerns the possibilities for determining the sites of adatoms on surfaces by measurements of their X-ray or Auger electron yield as a function of diffraction conditions in the RHEED geometry. Dynamical electron diffraction calculations using a slice method with slices taken normal to the beam are used to reveal the perturbations in the wavefield along the beam path caused by the adsorbate atoms. Ratio methods, in which adsorbate and substrate emission are compared, are discussed, and the use of a reference adsorbate proposed. Finally, the effects of wave-function dimensionality and inelastic localization

  18. Nonadiabatic evolution of electronic states by electron nuclear dynamics theory

    NASA Astrophysics Data System (ADS)

    Hagelberg, Frank

    The problem of how to determine the nonadiabatic content of any given dynamic process involving molecular motion is addressed in the context of Electron Nuclear Dynamics (END) theory. Specifically, it is proposed to cast the dynamic END wave function into the language of static electronic configurations with time dependent complex-valued amplitudes. This is achieved by adiabatic transport of an electronic basis along the classical nuclear trajectories of the studied molecular system, as yielded by END simulation. Projecting the dynamic wave function on this basis yields a natural distinction between adiabatic and nonadiabatic components of the motion considered. Tracing the evolution of the leading configurations is shown to be a helpful device for clarifying the physical nature of electronic excitation processes. For illustration of these concepts, dynamic configuration analysis is applied to the scattering of a proton by a lithium atom.

  19. Convex Decompositions of Thermal Equilibrium for Non-interacting Non-relativistic Particles

    NASA Astrophysics Data System (ADS)

    Chenu, Aurelia; Branczyk, Agata; Sipe, John

    2016-05-01

    We provide convex decompositions of thermal equilibrium for non-interacting non-relativistic particles in terms of localized wave packets. These quantum representations offer a new tool and provide insights that can help relate to the classical picture. Considering that thermal states are ubiquitous in a wide diversity of fields, studying different convex decompositions of the canonical ensemble is an interesting problem by itself. The usual classical and quantum pictures of thermal equilibrium of N non-interacting, non-relativistic particles in a box of volume V are quite different. The picture in classical statistical mechanics is about (localized) particles with a range of positions and velocities; in quantum statistical mechanics, one considers the particles (bosons or fermions) associated with energy eigenstates that are delocalized through the whole box. Here we provide a representation of thermal equilibrium in quantum statistical mechanics involving wave packets with a localized coordinate representation and an expectation value of velocity. In addition to derive a formalism that may help simplify particular calculations, our results can be expected to provide insights into the transition from quantum to classical features of the fully quantum thermal state.

  20. THEORY OF COMPTON SCATTERING BY ANISOTROPIC ELECTRONS

    SciTech Connect

    Poutanen, Juri; Vurm, Indrek E-mail: indrek.vurm@oulu.f

    2010-08-15

    Compton scattering plays an important role in various astrophysical objects such as accreting black holes and neutron stars, pulsars, relativistic jets, and clusters of galaxies, as well as the early universe. In most of the calculations, it is assumed that the electrons have isotropic angular distribution in some frame. However, there are situations where the anisotropy may be significant due to the bulk motions, or where there is anisotropic cooling by synchrotron radiation or an anisotropic source of seed soft photons. Here we develop an analytical theory of Compton scattering by anisotropic distribution of electrons that can significantly simplify the calculations. Assuming that the electron angular distribution can be represented by a second-order polynomial over the cosine of some angle (dipole and quadrupole anisotropies), we integrate the exact Klein-Nishina cross section over the angles. Exact analytical and approximate formulae valid for any photon and electron energies are derived for the redistribution functions describing Compton scattering of photons with arbitrary angular distribution by anisotropic electrons. The analytical expressions for the corresponding photon scattering cross section on such electrons, as well as the mean energy of scattered photons, its dispersion, and radiation pressure force are also derived. We apply the developed formalism to the accurate calculations of the thermal and kinematic Sunyaev-Zeldovich effects for arbitrary electron distributions.

  1. Ion beam enhancement in magnetically insulated ion diodes for high-intensity pulsed ion beam generation in non-relativistic mode

    SciTech Connect

    Zhu, X. P.; Zhang, Z. C.; Lei, M. K.; Pushkarev, A. I.

    2016-01-15

    High-intensity pulsed ion beam (HIPIB) with ion current density above Child-Langmuir limit is achieved by extracting ion beam from anode plasma of ion diodes with suppressing electron flow under magnetic field insulation. It was theoretically estimated that with increasing the magnetic field, a maximal value of ion current density may reach nearly 3 times that of Child-Langmuir limit in a non-relativistic mode and close to 6 times in a highly relativistic mode. In this study, the behavior of ion beam enhancement by magnetic insulation is systematically investigated in three types of magnetically insulated ion diodes (MIDs) with passive anode, taking into account the anode plasma generation process on the anode surface. A maximal enhancement factor higher than 6 over the Child-Langmuir limit can be obtained in the non-relativistic mode with accelerating voltage of 200–300 kV. The MIDs differ in two anode plasma formation mechanisms, i.e., surface flashover of a dielectric coating on the anode and explosive emission of electrons from the anode, as well as in two insulation modes of external-magnetic field and self-magnetic field with either non-closed or closed drift of electrons in the anode-cathode (A-K) gap, respectively. Combined with ion current density measurement, energy density characterization is employed to resolve the spatial distribution of energy density before focusing for exploring the ion beam generation process. Consistent results are obtained on three types of MIDs concerning control of neutralizing electron flows for the space charge of ions where the high ion beam enhancement is determined by effective electron neutralization in the A-K gap, while the HIPIB composition of different ion species downstream from the diode may be considerably affected by the ion beam neutralization during propagation.

  2. Ion beam enhancement in magnetically insulated ion diodes for high-intensity pulsed ion beam generation in non-relativistic mode

    NASA Astrophysics Data System (ADS)

    Zhu, X. P.; Zhang, Z. C.; Pushkarev, A. I.; Lei, M. K.

    2016-01-01

    High-intensity pulsed ion beam (HIPIB) with ion current density above Child-Langmuir limit is achieved by extracting ion beam from anode plasma of ion diodes with suppressing electron flow under magnetic field insulation. It was theoretically estimated that with increasing the magnetic field, a maximal value of ion current density may reach nearly 3 times that of Child-Langmuir limit in a non-relativistic mode and close to 6 times in a highly relativistic mode. In this study, the behavior of ion beam enhancement by magnetic insulation is systematically investigated in three types of magnetically insulated ion diodes (MIDs) with passive anode, taking into account the anode plasma generation process on the anode surface. A maximal enhancement factor higher than 6 over the Child-Langmuir limit can be obtained in the non-relativistic mode with accelerating voltage of 200-300 kV. The MIDs differ in two anode plasma formation mechanisms, i.e., surface flashover of a dielectric coating on the anode and explosive emission of electrons from the anode, as well as in two insulation modes of external-magnetic field and self-magnetic field with either non-closed or closed drift of electrons in the anode-cathode (A-K) gap, respectively. Combined with ion current density measurement, energy density characterization is employed to resolve the spatial distribution of energy density before focusing for exploring the ion beam generation process. Consistent results are obtained on three types of MIDs concerning control of neutralizing electron flows for the space charge of ions where the high ion beam enhancement is determined by effective electron neutralization in the A-K gap, while the HIPIB composition of different ion species downstream from the diode may be considerably affected by the ion beam neutralization during propagation.

  3. Theory of Electron Imaging in Small Devices

    SciTech Connect

    Heller, Eric J.

    2015-05-21

    The research in this program involved theoretical investigations of the transport of charge in graphene and small heterostructure devices. There is an important trend toward imaging electronic systems in real space, with the goal of understanding the specifics of individual samples rather than settling for ensemble and statistical descriptions. For example one of our goals has been the understanding of scanning probe microscopy (SPM) imaging of systems in which the motion of the carriers is restricted to two degrees of freedom, such as in grapheme and the two dimensional electron (and hole) gas (2DEGs and 2DHGs) in GaAs/AlGaAs heterostructures, or when the motion is restricted to one degree of freedom as in nanowires. SPM imaging uses the tip of a movable charged probe to alter the electrons locally, depleting or alternatively increasing the amount of charges in the electron gas just below the tip results in a change to the flow pattern of the charge. The focus of this research was on understanding how the tunable tip affects functional aspects of the device that can be used to understand electronic and transport properties. For instance, scanning over the device while measuring the conductance results in conductance maps, an imaging of the charge transport. This imaging is often semi-direct and requires theory and interpretation to extract all that can be deduced about the underlying physical quantities.

  4. Non relativistic limit of the Landau-Lifshitz equation: A new equation

    NASA Astrophysics Data System (ADS)

    Ares de Parga, G.; Domínguez-Hernández, S.; Salinas-Hernández, E.

    2016-06-01

    It is shown that Ford equation is not adequate in general to describe the motion of a charged particle including the reaction force in the non relativistic limit. As in General Relativity where a post-Newtonian method is developed in order to describe the gravitational effects at low velocities and small energies, an extra term inherited from Special Relativity must be added to the Ford equation. This is due to that the new term is greater than the reaction force in many physical situations. The Coulombic case is analyzed showing the necessity of including the new term. Comparison with General Relativity results is analyzed. The Vlasov equation to first order in 1 /c2 is proposed for the constant electric and magnetic fields.

  5. Holographic non-relativistic fermionic fixed point and bulk dipole coupling

    NASA Astrophysics Data System (ADS)

    Li, Wei-Jia; Zhang, Hongbao

    2011-11-01

    Inspired by the recently discovered non-relativistic fermionic fixed points, we investigate how the presence of bulk dipole coupling modifies the spectral function at one of these novel fixed points. As a result, although the infinite flat band is always visible in the presence of the bulk dipole coupling as well as chemical potential, the band is modified in a remarkable way at small momenta up to the order of magnitude of bulk dipole coupling. On the other hand, like a phoenix, a new Fermi surface sprouts from the formed gap when the bulk dipole coupling is pushed up further such as to overshadow the charge parameter, which is obviously different from what is found at the relativistic fixed points.

  6. Electronic structure theory of the superheavy elements

    NASA Astrophysics Data System (ADS)

    Eliav, Ephraim; Fritzsche, Stephan; Kaldor, Uzi

    2015-12-01

    High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinities and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high-order inclusion of relativity and electron correlation, as well as large, converged basis sets. The Dirac-Coulomb-Breit Hamiltonian, which includes all terms up to second order in the fine-structure constant α, serves as the framework for the treatment; higher-order Lamb shift terms are considered in some selected cases. Electron correlation is treated by either the multiconfiguration self-consistent-field approach or by Fock-space coupled cluster theory. The latter is enhanced by the intermediate Hamiltonian scheme, allowing the use of larger model (P) spaces. The quality of the calculations is assessed by applying the same methods to lighter homologs of the SHEs and comparing with available experimental information. Very good agreement is obtained, within a few hundredths of an eV, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologs, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity. The major scientific challenge of the calculations is to find the electronic structure and basic atomic properties of the SHE and assign its proper place in the periodic table. Significant recent developments include joint experimental-computational studies of the excitation spectrum of Fm and the ionization energy of Lr, with excellent agreement of experiment and theory, auguring well for the future of research in the field.

  7. Effect of Temperature Anisotropy on Various Modes and Instabilities for a Magnetized Non-relativistic Bi-Maxwellian Plasma

    NASA Astrophysics Data System (ADS)

    Bashir, Muhammad Fraz; Murtaza, G.

    2012-12-01

    Using kinetic theory for homogeneous collisionless magnetized plasmas, we present an extended review of the plasma waves and instabilities and discuss the anisotropic response of generalized relativistic dielectric tensor and Onsager symmetry properties for arbitrary distribution functions. In general, we observe that for such plasmas only those modes whose magnetic-field perturbations are perpendicular to the ambient magnetic field, i.e., B 1 bot B 0, are effected by the anisotropy. However, in oblique propagation all modes do show such anisotropic effects. Considering the non-relativistic bi-Maxwellian distribution and studying the relevant components of the general dielectric tensor under appropriate conditions, we derive the dispersion relations for various modes and instabilities. We show that only the electromagnetic R- and L- waves, those derived from them (i.e., the whistler mode, pure Alfvén mode, firehose instability, and whistler instability), and the O-mode are affected by thermal anisotropies, since they satisfy the required condition {B}1bot {B}0. By contrast, the perpendicularly propagating X-mode and the modes derived from it (the pure transverse X-mode and Bernstein mode) show no such effect. In general, we note that the thermal anisotropy modifies the parallel propagating modes via the parallel acoustic effect, while it modifies the perpendicular propagating modes via the Larmor-radius effect. In oblique propagation for kinetic Alfvén waves, the thermal anisotropy affects the kinetic regime more than it affects the inertial regime. The generalized fast mode exhibits two distinct acoustic effects, one in the direction parallel to the ambient magnetic field and the other in the direction perpendicular to it. In the fast-mode instability, the magneto-sonic wave causes suppression of the firehose instability. We discuss all these propagation characteristics and present graphic illustrations. The threshold conditions for different instabilities are

  8. Theory of hot electron photoemission from graphene

    NASA Astrophysics Data System (ADS)

    Ang, Lay Kee; Liang, Shijun

    Motivated by the development of Schottky-type photodetectors, some theories have been proposed to describe how the hot carriers generated by the incident photon are transported over the Schottky barrier through the internal photoelectric effect. One of them is Fowler's law proposed as early as 1931, which studied the temperature dependence of photoelectric curves of clean metals. This law is very successful in accounting for mechanism of detecting photons of energy lower than the band gap of semiconductor based on conventional metal/semiconductor Schottky diode. With the goal of achieving better performance, graphene/silicon contact-based- graphene/WSe2 heterostructure-based photodetectors have been fabricated to demonstrate superior photodetection efficiency. However, the theory of how hot electrons is photo-excited from graphene into semiconductor remains unknown. In the current work, we first examine the photoemission process from suspended graphene and it is found that traditional Einstein photoelectric effect may break down for suspended graphene due to the unique linear band structure. Furthermore, we find that the same conclusion applies for 3D graphene analog (e.g. 3D topological Dirac semi-metal). These findings are very useful to further improve the performance of graphene-based photodetector, hot-carrier solar cell and other kinds of sensor.

  9. Generalized Lagrangian-Path Representation of Non-Relativistic Quantum Mechanics

    NASA Astrophysics Data System (ADS)

    Tessarotto, Massimo; Cremaschini, Claudio

    2016-08-01

    In this paper a new trajectory-based representation to non-relativistic quantum mechanics is formulated. This is ahieved by generalizing the notion of Lagrangian path (LP) which lies at the heart of the deBroglie-Bohm " pilot-wave" interpretation. In particular, it is shown that each LP can be replaced with a statistical ensemble formed by an infinite family of stochastic curves, referred to as generalized Lagrangian paths (GLP). This permits the introduction of a new parametric representation of the Schrödinger equation, denoted as GLP-parametrization, and of the associated quantum hydrodynamic equations. The remarkable aspect of the GLP approach presented here is that it realizes at the same time also a new solution method for the N-body Schrödinger equation. As an application, Gaussian-like particular solutions for the quantum probability density function (PDF) are considered, which are proved to be dynamically consistent. For them, the Schrödinger equation is reduced to a single Hamilton-Jacobi evolution equation. Particular solutions of this type are explicitly constructed, which include the case of free particles occurring in 1- or N-body quantum systems as well as the dynamics in the presence of suitable potential forces. In all these cases the initial Gaussian PDFs are shown to be free of the spreading behavior usually ascribed to quantum wave-packets, in that they exhibit the characteristic feature of remaining at all times spatially-localized.

  10. Modeling the Physics of Sliding Objects on Rotating Space Elevators and Other Non-relativistic Strings

    NASA Astrophysics Data System (ADS)

    Golubovic, Leonardo; Knudsen, Steven

    2017-01-01

    We consider general problem of modeling the dynamics of objects sliding on moving strings. We introduce a powerful computational algorithm that can be used to investigate the dynamics of objects sliding along non-relativistic strings. We use the algorithm to numerically explore fundamental physics of sliding climbers on a unique class of dynamical systems, Rotating Space Elevators (RSE). Objects sliding along RSE strings do not require internal engines or propulsion to be transported from the Earth's surface into outer space. By extensive numerical simulations, we find that sliding climbers may display interesting non-linear dynamics exhibiting both quasi-periodic and chaotic states of motion. While our main interest in this study is in the climber dynamics on RSEs, our results for the dynamics of sliding object are of more general interest. In particular, we designed tools capable of dealing with strongly nonlinear phenomena involving moving strings of any kind, such as the chaotic dynamics of sliding climbers observed in our simulations.

  11. On the dynamics of non-relativistic flavor-mixed particles

    SciTech Connect

    Medvedev, Mikhail V.

    2014-06-01

    Evolution of a system of interacting non-relativistic quantum flavor-mixed particles is considered both theoretically and numerically. It was shown that collisions of mixed particles not only scatter them elastically, but can also change their mass eigenstates thus affecting particles' flavor composition and kinetic energy. The mass eigenstate conversions and elastic scattering are related but different processes, hence the conversion S-matrix elements can be arbitrarily large even when the elastic scattering S-matrix elements vanish. The conversions are efficient when the mass eigenstates are well-separated in space but suppressed if their wave-packets overlap; the suppression is most severe for mass-degenerate eigenstates in flat space-time. The mass eigenstate conversions can lead to an interesting process, called ''quantum evaporation'', in which mixed particles, initially confined deep inside a gravitational potential well and scattering only off each other, can escape from it without extra energy supply leaving nothing behind inside the potential at t → ∞. Implications for the cosmic neutrino background and the two-component dark matter model are discussed and a prediction for the direct detection dark matter experiments is made.

  12. Continuity properties of the semi-group and its integral kernel in non-relativistic QED

    NASA Astrophysics Data System (ADS)

    Matte, Oliver

    2016-07-01

    Employing recent results on stochastic differential equations associated with the standard model of non-relativistic quantum electrodynamics by B. Güneysu, J. S. Møller, and the present author, we study the continuity of the corresponding semi-group between weighted vector-valued Lp-spaces, continuity properties of elements in the range of the semi-group, and the pointwise continuity of an operator-valued semi-group kernel. We further discuss the continuous dependence of the semi-group and its integral kernel on model parameters. All these results are obtained for Kato decomposable electrostatic potentials and the actual assumptions on the model are general enough to cover the Nelson model as well. As a corollary, we obtain some new pointwise exponential decay and continuity results on elements of low-energetic spectral subspaces of atoms or molecules that also take spin into account. In a simpler situation where spin is neglected, we explain how to verify the joint continuity of positive ground state eigenvectors with respect to spatial coordinates and model parameters. There are no smallness assumptions imposed on any model parameter.

  13. Graph-based linear scaling electronic structure theory

    NASA Astrophysics Data System (ADS)

    Niklasson, Anders M. N.; Mniszewski, Susan M.; Negre, Christian F. A.; Cawkwell, Marc J.; Swart, Pieter J.; Mohd-Yusof, Jamal; Germann, Timothy C.; Wall, Michael E.; Bock, Nicolas; Rubensson, Emanuel H.; Djidjev, Hristo

    2016-06-01

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  14. Graph-based linear scaling electronic structure theory.

    PubMed

    Niklasson, Anders M N; Mniszewski, Susan M; Negre, Christian F A; Cawkwell, Marc J; Swart, Pieter J; Mohd-Yusof, Jamal; Germann, Timothy C; Wall, Michael E; Bock, Nicolas; Rubensson, Emanuel H; Djidjev, Hristo

    2016-06-21

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  15. RADIO AND X-RAY OBSERVATIONS OF THE TYPE Ic SN 2007gr REVEAL AN ORDINARY, NON-RELATIVISTIC EXPLOSION

    SciTech Connect

    Soderberg, A. M.; Brunthaler, A.; Nakar, E.; Chevalier, R. A.; Bietenholz, M. F.

    2010-12-10

    We present extensive radio and X-ray observations of the nearby Type Ic SN 2007gr in NGC 1058 obtained with the Very Large Array (VLA) and the Chandra X-ray Observatory and spanning 5 to 150 days after explosion. Through our detailed modeling of these data, we estimate the properties of the blast wave and the circumstellar environment. We find evidence for a freely expanding and non-relativistic explosion with an average blast wave velocity, v-bar {approx}0.2c, and a total internal energy for the radio emitting material of E {approx} 2 x 10{sup 46} erg assuming equipartition of energy between electrons and magnetic fields ({epsilon}{sub e} = {epsilon}{sub B} = 0.1). The temporal and spectral evolution of the radio emission points to a stellar wind-blown environment shaped by a steady progenitor mass loss rate of M-dot {approx}6x10{sup -7} M{sub sun} yr{sup -1} (wind velocity, v{sub w} = 10{sup 3} km s{sup -1}). These parameters are fully consistent with those inferred for other SNe Ibc and are in line with the expectations for an ordinary, homologous SN explosion. Our results are at odds with those of Paragi et al. who recently reported evidence for a relativistic blast wave in SN 2007gr based on their claim that the radio emission was resolved away in a low signal-to-noise Very Long Baseline Interferometry (VLBI) observation. Here we show that the exotic physical scenarios required to explain the claimed relativistic velocity-extreme departures from equipartition and/or a highly collimated outflow-are excluded by our detailed VLA radio observations. Moreover, we present an independent analysis of the VLBI data and propose that a modest loss of phase coherence provides a more natural explanation for the apparent flux density loss which is evident on both short and long baselines. We conclude that SN 2007gr is an ordinary Type Ibc supernova.

  16. Teaching Valence Shell Electron Pair Repulsion (VSEPR) Theory

    ERIC Educational Resources Information Center

    Talbot, Christopher; Neo, Choo Tong

    2013-01-01

    This "Science Note" looks at the way that the shapes of simple molecules can be explained in terms of the number of electron pairs in the valence shell of the central atom. This theory is formally known as valence shell electron pair repulsion (VSEPR) theory. The article explains the preferred shape of chlorine trifluoride (ClF3),…

  17. Teaching Valence Shell Electron Pair Repulsion (VSEPR) Theory

    ERIC Educational Resources Information Center

    Talbot, Christopher; Neo, Choo Tong

    2013-01-01

    This "Science Note" looks at the way that the shapes of simple molecules can be explained in terms of the number of electron pairs in the valence shell of the central atom. This theory is formally known as valence shell electron pair repulsion (VSEPR) theory. The article explains the preferred shape of chlorine trifluoride (ClF3),…

  18. NON-RELATIVISTIC RADIATION MEDIATED SHOCK BREAKOUTS. III. SPECTRAL PROPERTIES OF SUPERNOVA SHOCK BREAKOUT

    SciTech Connect

    Sapir, Nir; Waxman, Eli; Katz, Boaz

    2013-09-01

    The spectrum of radiation emitted following shock breakout from a star's surface with a power-law density profile {rho}{proportional_to}x{sup n} is investigated. Assuming planar geometry, local Compton equilibrium, and bremsstrahlung emission as the dominant photon production mechanism, numerical solutions are obtained for the photon number density and temperature profiles as a function of time for hydrogen-helium envelopes. The temperature solutions are determined by the breakout shock velocity v{sub 0} and the pre-shock breakout density {rho}{sub 0} and depend weakly on the value of n. Fitting formulae for the peak surface temperature at breakout as a function of v{sub 0} and {rho}{sub 0} are provided, with T{sub peak} approx. 9.44 exp [12.63(v{sub 0}/c){sup 1/2}] eV, and the time dependence of the surface temperature is tabulated. The time integrated emitted spectrum is a robust prediction of the model, determined by T{sub peak} and v{sub 0} alone and insensitive to details of light travel time or slight deviations from spherical symmetry. Adopting commonly assumed progenitor parameters, breakout luminosities of Almost-Equal-To 10{sup 45} erg s{sup -1} and Almost-Equal-To 10{sup 44} erg s{sup -1} in the 0.3-10 keV band are expected for blue supergiant (BSG) and red supergiant (RSG)/He-WR progenitors, respectively (T{sub peak} is well below the band for RSGs, unless their radius is {approx}10{sup 13} cm). >30 detections of SN 1987A-like (BSG) breakouts are expected over the lifetime of ROSAT and XMM-Newton. An absence of such detections would imply either that the typical parameters assumed for BSG progenitors are grossly incorrect or that their envelopes are not hydrostatic. The observed spectrum and duration of XRF 080109/SN 2008D are in tension with a non-relativistic breakout from a stellar surface interpretation.

  19. Slave boson theories of correlated electron systems

    SciTech Connect

    Woelfle, P.

    1995-05-01

    Slave boson theories of various models of correlated fermions are critically reviewed and several new results are presented. In the example of the Anderson impurity model the limitations of slave boson mean field theory are discussed. Self-consistent conserving approximations are compared with results obtained from the numerical renormalization group. The gauge field theory of the t-J-model is considered in the quasistatic approximation. It is shown that weak localization effects can give valuable information on the existence of gauge fields. Applications of the slave-boson approach due to Kotliar and Ruckenstein to the Hubbard model are also discussed.

  20. CLASSICAL ELECTRON THEORY FROM A MODERN STANDPOINT

    DTIC Science & Technology

    occurrence and removal of runaway modes, the radiation from a uniformly accelerated charge, an the relation between Maxwell’s electrodynamics and the action-at-a-distance theory of Wheeler and Feynman . (Author)

  1. Instructional Approach to Molecular Electronic Structure Theory

    ERIC Educational Resources Information Center

    Dykstra, Clifford E.; Schaefer, Henry F.

    1977-01-01

    Describes a graduate quantum mechanics projects in which students write a computer program that performs ab initio calculations on the electronic structure of a simple molecule. Theoretical potential energy curves are produced. (MLH)

  2. Non-relativistic limits of rarefaction wave to the 1-D piston problem for the isentropic relativistic Euler equations

    NASA Astrophysics Data System (ADS)

    Ding, Min; Li, Yachun

    2017-08-01

    We consider the 1-D piston problem for the isentropic relativistic Euler equations when the total variations of the initial data and the speed of the piston are both sufficiently small. By a modified wave front tracking method, we establish the global existence of entropy solutions including a strong rarefaction wave without restriction on the strength. Meanwhile, we study the convergence of the entropy solutions to the corresponding entropy solutions of the classical non-relativistic isentropic Euler equations as the light speed c →+∞ .

  3. Stability and non-relativistic limits of rarefaction wave to the 1-D piston problem for the relativistic Euler equations

    NASA Astrophysics Data System (ADS)

    Ding, Min; Li, Yachun

    2017-04-01

    We study the 1-D piston problem for the relativistic Euler equations under the assumption that the total variations of both the initial data and the velocity of the piston are sufficiently small. By a modified wave front tracking method, we establish the global existence of entropy solutions including a strong rarefaction wave without restriction on the strength. Meanwhile, we consider the convergence of the entropy solutions to the corresponding entropy solutions of the classical non-relativistic Euler equations as the light speed c→ +∞.

  4. The Non-linear Schrödinger Equation and the Conformal Properties of Non-relativistic Space-Time

    NASA Astrophysics Data System (ADS)

    Horváthy, P. A.; Yera, J.-C.

    2009-08-01

    The cubic non-linear Schrödinger equation where the coefficient of the nonlinear term is a function F(t,x) only passes the Painlevé test of Weiss, Tabor, and Carnevale only for F=(a+bt)-1, where a and b are constants. This is explained by transforming the time-dependent system into the constant-coefficient NLS by means of a time-dependent non-linear transformation, related to the conformal properties of non-relativistic space-time. A similar argument explains the integrability of the NLS in a uniform force field or in an oscillator background.

  5. The power of exact conditions in electronic structure theory

    NASA Astrophysics Data System (ADS)

    Bartlett, Rodney J.; Ranasinghe, Duminda S.

    2017-02-01

    Once electron correlation is included in an effective one-particle operator, one has a correlated orbital theory (COT). One such theory is Kohn-Sham density functional theory (KS-DFT), but there are others. Such methods have the prospect to redefine traditional Molecular Orbital (MO) theory by building a quantitative component upon its conceptual framework. This paper asks the question what conditions should such a theory satisfy and can this be accomplished? One such condition for a COT is that the orbital eigenvalues should satisfy an ionization theorem that generalizes Koopmans' approximation to the exact principal ionization potentials for every electron in a molecule. Guided by this principle, minimal parameterizations of KS-DFT are made that provide a good approximation to a quantitative MO theory.

  6. Electronic Structure in Pi Systems: Part I. Huckel Theory with Electron Repulsion.

    ERIC Educational Resources Information Center

    Fox, Marye Anne; Matsen, F. A.

    1985-01-01

    Pi-CI theory is a simple, semi-empirical procedure which (like Huckel theory) treats pi and pseudo-pi orbitals; in addition, electron repulsion is explicitly included and molecular configurations are mixed. Results obtained from application of pi-CI to ethylene are superior to either the Huckel molecular orbital or valence bond theories. (JN)

  7. Covalent Electron Transfer Theory of Superconductivity

    DTIC Science & Technology

    1992-06-19

    ion, this finding is consistent with theory. Furthermore, low-spin Cu3 could not explain the magnetic properties of the nearly cubic La3+Cu3+O3 compound ...supported to some extent by the properties of diatomic compounds listed in Table 9, where a definite monotonic increase in Kff with vD- 2 suggests the...intermetallic compounds have intrinsically higher carrier densities and close to ideal chemical order but suffer from the high dielectric properties of

  8. Quantum mechanical generalization of the balistic electron wind theory

    NASA Astrophysics Data System (ADS)

    Lacina, A.

    1980-06-01

    The Fiks' quasiclassical theory of the electron wind force is quantum mechanically generalized. Within the framework of this generalization the space dependence of the electron wind force is calculated in the vicinity of an interface between two media. It is found that quantum corrections may be comparable with or even greater than corresponding quasiclassical values.

  9. Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods

    SciTech Connect

    Cheng, Lan

    2015-08-14

    Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-shell states of small molecules based on non-relativistic and spin-free exact two-component (SFX2C) relativistic equation-of-motion coupled-cluster (EOM-CC) as well as spin-orbital-based restricted open-shell Hartree-Fock coupled-cluster (ROHF-CC) methods are reported. Relativistic effects, the performance of the EOM-CC and ROHF-CC methods for treating electron correlation, as well as basis-set convergence have been carefully analyzed. Consideration of relativistic effects is necessary for accurate calculations on systems containing third-row (K-Kr) and heavier elements, as expected, and the SFX2C approach is shown to be a useful cost-effective option here. Further, it is demonstrated that the EOM-CC methods constitute flexible and accurate alternatives to the ROHF-CC methods in the calculations of nuclear quadrupole-coupling parameters for open-shell states.

  10. Theory of Electron-Ion Collisions

    SciTech Connect

    Griffin, Donald C

    2009-10-02

    Collisions of electrons with atoms and ions play a crucial role in the modeling and diagnostics of fusion plasmas. In the edge and divertor regions of magnetically confined plasmas, data for the collisions of electrons with neutral atoms and low charge-state ions are of particular importance, while in the inner region, data on highly ionized species are needed. Since experimental measurements for these collisional processes remain very limited, data for such processes depend primarily on the results of theoretical calculations. Over the period of the present grant (January 2006 - August 2009), we have made additional improvements in our parallel scattering programs, generated data of direct fusion interest and made these data available on The Controlled Fusion Atomic Data Center Web site at Oak Ridge National Laboratory. In addition, we have employed these data to do collsional-radiative modeling studies in support of a variety of experiments with magnetically confined fusion plasmas.

  11. Gutzwiller density functional theory for correlated electron systems

    SciTech Connect

    Ho, K. M.; Schmalian, J.; Wang, C. Z.

    2008-02-04

    We develop a density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wave function which exactly obeys the Gutzwiller approximation for all one-particle operators. The solution of the many-electron problem is mapped onto the self-consistent solution of a set of single-particle Schroedinger equations, analogously to standard DFT-local density approximation calculations.

  12. A 3-dimensional theory of free electron lasers

    SciTech Connect

    Webb, S.D.; Wang, G.; Litvinenko, V.N.

    2010-08-23

    In this paper, we present an analytical three-dimensional theory of free electron lasers. Under several assumptions, we arrive at an integral equation similar to earlier work carried out by Ching, Kim and Xie, but using a formulation better suited for the initial value problem of Coherent Electron Cooling. We use this model in later papers to obtain analytical results for gain guiding, as well as to develop a complete model of Coherent Electron Cooling.

  13. Theory of directed electronic energy transfer.

    PubMed

    Andrews, David L; Crisp, Richard G

    2006-03-01

    The migration of electronic energy between molecules or chromophores in molecular solids is a well-studied phenomenon. The ability to exert control over the directionality of this transfer, by a variety of methods involving applied electrical or optical fields, holds promise for advances in fields including nanoelectronics and energy harvesting materials. In this paper, we review in detail a number of methods for directing energy transfer, also identifying potential applications.

  14. Theory of Magnetization in Bloch Electron Systems

    NASA Astrophysics Data System (ADS)

    Ogata, Masao

    2017-04-01

    The exact formulas for magnetization and magnetic susceptibility are derived for Bloch electrons in terms of Bloch wave functions. They are extensions of the previous work to general cases where the spin-orbit interaction as well as the Zeeman term is included, the potential is noncentrosymmetric, and the time-reversal symmetry is broken. The obtained magnetization for Bloch electrons is a natural generalization of the free-electron magnetic moment including the effect of the spin-orbit interaction. The obtained susceptibility has six contributions and the physical meaning of each term is clarified. The new formula contains the Landau-Peierls, Pauli, and Van Vleck susceptibilities, the atomic diamagnetism, and contributions from the "Berry curvature". In the atomic limit, the obtained formula reduces to two contributions: the atomic diamagnetism and a generalized form of the Van Vleck susceptibility modified by the spin-orbit interaction. It is also found that, in general cases, the Pauli, Van Vleck (interband), and Berry curvature susceptibilities are closely related to common magnetization matrix elements, which is in sharp contrast to previous studies. A general form of the off-diagonal magnetic susceptibility is also derived.

  15. Generations of non-relativistic and relativistic average M shell fluorescence yield (ϖM) (computer code AMSFYLD)

    NASA Astrophysics Data System (ADS)

    Kaur, Gurpreet; Mittal, Raj

    2014-11-01

    Average M shell fluorescence yield (ϖM) have been calculated from non-relativistic data of McGuire (Phys Rev A 1972;5:1043-47) in the region Z=60-90 and relativistic data of Chen, Crasemann and Mark (Phys Rev A 1980;21:449-53) and (Phys Rev A 1983;27:2989-94) in the region Z=70-90 on M sub-shell fluorescence yield (ωMi, i=1-5) and Coster-Kronig yield (fMij, i=1-4, j=2-5) procured from our earlier work (a computer software code MFCKYLD) using Scofield's data (Lawrence Livermore Laboratory Report UCRL 51326; 1973) on M sub-shell photo-ionization cross-sections. Subsequently, a computer software code AMSFYLD was developed to generate the yield values on computer terminal or in file for both non-relativistic and relativistic data just by entering the atomic number Z of the element through keyboard or file. The values were compared with available theoretical and experimental values in the literature. The agreement between the present data and the other supports the present values.

  16. Quantum theory of an electron waiting time clock

    NASA Astrophysics Data System (ADS)

    Dasenbrook, David; Flindt, Christian

    2016-06-01

    The electron waiting time is the time that passes between two subsequent charge transfers in an electronic conductor. Recently, theories of electron waiting times have been devised for quantum transport in Coulomb-blockade structures and for mesoscopic conductors; however, so far a proper description of a detector has been missing. Here we develop a quantum theory of a waiting time clock capable of measuring the distribution of waiting times between electrons above the Fermi sea in a mesoscopic conductor. The detector consists of a mesoscopic capacitor coupled to a quantum two-level system whose coherent precession we monitor. Under ideal operating conditions our waiting time clock recovers the results of earlier theories without a detector. We investigate possible deviations due to an imperfect waiting time clock. As specific applications we consider a quantum point contact with a constant voltage and Lorentzian voltage pulses applied to an electrode.

  17. Theory of photon and electron induced reactions

    SciTech Connect

    Onley, D.S.; Wright, L.E.

    1992-01-01

    During the first year and half of the current grant from the Department of Energy we have made considerable progress on the following aspects of the general investigation of electron and photon induced reactions: (1) photo- and electro-production of mesons; (2) Coulomb distortion effects on (e,e{prime}{gamma}) and (e,e{prime}) and (e,e{prime}p) in the quasi-elastic region, (3) studies involving the relativistic shell model, and (4) quark models. We will report on each of these developments in this paper.

  18. Multiple scattering theory of electron diffraction

    NASA Astrophysics Data System (ADS)

    Pendry, J. B.

    1994-01-01

    In the early 1960's surface science set itself some fundamental goals: to make a quantitative science out of surface crystallography; to understand the nature of electronic structure and bonding at surfaces; and to enhance the tools available for study of surfaces. The effort has very much been a collective one, reflected in the wide authorship of the present volume. Here I contribute to the picture my personal perspective on developments in the past 30 years of surface science, and describe some of the highlights in my own research and that of my close colleagues.

  19. An electron optical theory of beam blanking

    NASA Astrophysics Data System (ADS)

    Gesley, M.

    1993-11-01

    Trajectory equations are derived in closed form for electrons in time-dependent electric fields produced by beam blankers. Simple parallel plate and double-deflection blankers with transmission delay lines are evaluated. Lens imaging of the apparent beam motion is analyzed by developing the virtual electron trajectories obtained from linear extrapolation back into the blanker region. Lens excitation effects and conjugate blanking optics can then be described. The blanker voltage is represented by a damped exponential cosine term, which satisfies a typical circuit equation for the driver-amplifier. The form of the trajectory equation is written as a 3×3 matrix, which comprises a set of conditional solutions that are determined by blanker geometry. The optimum delay line length of any double-deflection blanker can then be determined. The blanker-induced beam jitter is shown to be significantly reduced by using this configuration. The effect of the blanker beam stop on the motion at the target plane is given by combining results on the real and apparent beam trajectories.

  20. Theory of Electron Beam Moiré

    PubMed Central

    Read, David T.; Dally, James W.

    1996-01-01

    When a specimen surface carrying a high-frequency line grating is examined under a scanning electron microscope (SEM), moiré fringes are observed at several different magnifications. The fringes are characterized by their spatial frequency, orientation, and contrast. These features of the moiré pattern depend on the spatial frequency mismatch between the specimen grating and the raster scan lines, the diameter of the electron beam, and the detailed topography of the lines on the specimen. A mathematical model of e-beam moiré is developed that expresses the spatial dependence of the SEM image brightness as a product of the local intensity of the scanning beam and the local scattering function from the specimen grating. Equations are derived that give the spatial frequency of the moiré fringes as functions of the microscope settings and the spatial frequency of the specimen grating. The model also describes the contrast of several different types of moiré fringes that are observed at different magnifications. We analyze the formation of these different fringe patterns, and divide them into different categories including natural fringes, fringes of multiplication, fringes of division, and fringes of rotation. PMID:27805092

  1. Liquid-state polaron theory of the hydrated electron revisited

    NASA Astrophysics Data System (ADS)

    Donley, James P.; Heine, David R.; Tormey, Caleb A.; Wu, David T.

    2014-07-01

    The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is replaced by two equations: the range optimized random phase approximation (RO-RPA), and the Donley, Rajasekaran, and Liu (DRL) approximation to the "two-chain" equation, both shown previously to describe accurately the static structure and thermodynamics of strongly charged polyelectrolyte solutions. The static equilibrium properties of the hydrated electron are analyzed using five different electron-water pseudopotentials. The theory is then compared with data from mixed quantum/classical Monte Carlo and molecular dynamics simulations using these same pseudopotentials. It is found that the predictions of the RO-RPA and DRL-based polaron theories are similar and improve upon previous theory, with values for almost all properties analyzed in reasonable quantitative agreement with the available simulation data. Also, it is found using the Larsen, Glover, and Schwartz pseudopotential that the theories give values for the solvation free energy that are at least three times larger than that from experiment.

  2. Liquid-state polaron theory of the hydrated electron revisited.

    PubMed

    Donley, James P; Heine, David R; Tormey, Caleb A; Wu, David T

    2014-07-14

    The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is replaced by two equations: the range optimized random phase approximation (RO-RPA), and the Donley, Rajasekaran, and Liu (DRL) approximation to the "two-chain" equation, both shown previously to describe accurately the static structure and thermodynamics of strongly charged polyelectrolyte solutions. The static equilibrium properties of the hydrated electron are analyzed using five different electron-water pseudopotentials. The theory is then compared with data from mixed quantum/classical Monte Carlo and molecular dynamics simulations using these same pseudopotentials. It is found that the predictions of the RO-RPA and DRL-based polaron theories are similar and improve upon previous theory, with values for almost all properties analyzed in reasonable quantitative agreement with the available simulation data. Also, it is found using the Larsen, Glover, and Schwartz pseudopotential that the theories give values for the solvation free energy that are at least three times larger than that from experiment.

  3. Liquid-state polaron theory of the hydrated electron revisited

    SciTech Connect

    Donley, James P.; Heine, David R.; Tormey, Caleb A.; Wu, David T.

    2014-07-14

    The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is replaced by two equations: the range optimized random phase approximation (RO-RPA), and the Donley, Rajasekaran, and Liu (DRL) approximation to the “two-chain” equation, both shown previously to describe accurately the static structure and thermodynamics of strongly charged polyelectrolyte solutions. The static equilibrium properties of the hydrated electron are analyzed using five different electron-water pseudopotentials. The theory is then compared with data from mixed quantum/classical Monte Carlo and molecular dynamics simulations using these same pseudopotentials. It is found that the predictions of the RO-RPA and DRL-based polaron theories are similar and improve upon previous theory, with values for almost all properties analyzed in reasonable quantitative agreement with the available simulation data. Also, it is found using the Larsen, Glover, and Schwartz pseudopotential that the theories give values for the solvation free energy that are at least three times larger than that from experiment.

  4. Theory of the classical electron gas

    NASA Technical Reports Server (NTRS)

    Guernsey, R. L.

    1978-01-01

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

  5. One-electron density matrices and energy gradients in second-order electron propagator theory

    NASA Astrophysics Data System (ADS)

    Cioslowski, Jerzy; Ortiz, J. V.

    1992-06-01

    A formalism for evaluation of the effective first-order density matrices associated with second-order electron propagator theory is described. Computer implementation of this formalism affords first-order density properties, such as dipole moments, and energy gradients. Given an initial state with N electrons, this approach enables geometry optimization of the ground and excited electronic states of species with N-1 and N+1 electrons. The performance of the present method is assessed with test calculations on the formyl radical.

  6. Theory of scattering of crystal electrons at magnons

    NASA Astrophysics Data System (ADS)

    Haag, Michael; Illg, Christian; Fähnle, Manfred

    2013-06-01

    Electron-magnon scatterings are very important for many effects in spintronics and therefore an ab initio treatment of these processes is highly desirable. Based on the spin-density functional electron theory, an operator for the electron-magnon scattering is constructed in a second-quantization formalism for crystal electron states which are represented by linear-muffin-tin-orbital basis functions. An outlook is given as to how this operator can be used to investigate the possible contribution of these scattering processes to the ultrafast demagnetization of films after exposure to a fs optical laser pulse.

  7. Theory of electron localization in disordered systems

    NASA Astrophysics Data System (ADS)

    Arnold, Wolfram Till

    2000-10-01

    The effects of disorder penetrate many areas of physics. A question of fundamental interest is how disorder affects the conductance of a material. In this dissertation, we have studied the quantum mechanical transmittance of disordered samples which dominates the conductance in the low-temperature regime where phase-destroying, inelastic scattering events are infrequent. When the phase is conserved, disorder may eventually lead to a localization of the wave-function, and hence insulating behavior, through destructive interference between different components of the wavefunction. While many phenomena are attributed to an interplay of disorder and carrier interactions, non-interacting models, specifically the Anderson model, display surprising complexity and despite a large body of research, some aspects have remained inconclusive. For the Anderson model, our findings indicate that in one dimension, all states are exponentially localized. In two dimensions, the states are localized with a power law at low disorders, which turns into an exponential law at a disorder strength of about W ≥ 12. A mobility edge between center-of-band states and edge states persists up to the highest studied disorder of W = 30, indicating a qualitative difference in the localization. In three dimensions, the states are delocalized up to a disorder of around W = 8. Beyond that, the system exhibits only power-law localization up the highest disorder considered, W = 24. A sharp mobility edge exists and moves outward with increasing disorder. This supports a qualitative difference between center-of-band states and edge states. In the second part of this dissertation, we address recent experimental findings of an apparent 2D metal-insulator transition in high-mobility Silicon MOS-FETs. Owing to the low carrier density, electron-electron interaction effects are considered to play an important role in this effect. Using a simple interacting model based on the Hubbard Hamiltonian and including

  8. Perspective: Explicitly correlated electronic structure theory for complex systems

    NASA Astrophysics Data System (ADS)

    Grüneis, Andreas; Hirata, So; Ohnishi, Yu-ya; Ten-no, Seiichiro

    2017-02-01

    The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in 1929, numerous attempts have been made to tackle the significant challenges involved in constructing practical explicitly correlated methods that are applicable to larger systems. These include identifying suitable mathematical forms of a correlated wave function and an efficient evaluation of many-electron integrals. R12 theory, which employs the resolution of the identity approximation, emerged in 1985, followed by the introduction of novel correlation factors and wave function ansätze, leading to the establishment of F12 theory in the 2000s. Rapid progress in recent years has significantly extended the application range of explicitly correlated theory, offering the potential of an accurate wave-function treatment of complex systems such as photosystems and semiconductors. This perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids.

  9. Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians

    NASA Astrophysics Data System (ADS)

    Helmich-Paris, Benjamin; Repisky, Michal; Visscher, Lucas

    2016-07-01

    We present a formulation of Laplace-transformed atomic orbital-based second-order Møller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate the effect of separation of charge distributions on the Coulomb and exchange energy contributions, which show the same long-range decay with the inter-electronic/atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the proper distance behavior is introduced to the quaternion Schwarz-type estimates as for non-relativistic MP2.

  10. Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians.

    PubMed

    Helmich-Paris, Benjamin; Repisky, Michal; Visscher, Lucas

    2016-07-07

    We present a formulation of Laplace-transformed atomic orbital-based second-order Møller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can be used to enable correlated relativistic calculations for large molecular systems. We show that the working equations to compute the relativistic MP2 energy differ by merely a change of algebra (quaternion instead of real) from their non-relativistic counterparts. With a proof-of-principle implementation we study the effect of the nuclear charge on the magnitude of half-transformed integrals and show that for light elements spin-free and spin-orbit MP2 energies are almost identical. Furthermore, we investigate the effect of separation of charge distributions on the Coulomb and exchange energy contributions, which show the same long-range decay with the inter-electronic/atomic distance as for non-relativistic MP2. A linearly scaling implementation is possible if the proper distance behavior is introduced to the quaternion Schwarz-type estimates as for non-relativistic MP2.

  11. Polaron theory of electrons solvated in molten salts

    NASA Astrophysics Data System (ADS)

    Malescio, G.; Parrinello, M.

    1987-01-01

    A suitably modified version of the polaron theory of Chandler et al. [J. Chem. Phys. 81, 1975 (1984)] is applied to the study of the solvation of electrons in molten salts. The results obtained compare favorably with recent numerical simulations and confirm the picture of the formation in the melt of an F-center analog. A novel expression for the explicit evaluation of the electron kinetic energy is given.

  12. New link between conceptual density functional theory and electron delocalization.

    PubMed

    Matito, Eduard; Putz, Mihai V

    2011-11-17

    In this paper we give a new definition of the softness kernel based on the exchange-correlation density. This new kernel is shown to correspond to the change of electron fluctuation upon external perturbation, thus helping to bridge the gap between conceptual density functional theory and some tools describing electron localization in molecules. With the aid of a few computational calculations on diatomics we illustrate the performance of this new computational tool.

  13. Influence of ion effects on a space charge limited field emission flow: from non-relativistic to ultra-relativistic regimes

    NASA Astrophysics Data System (ADS)

    Lin, M. C.; Chang, P. C.; Lu, P. S.; Verboncoeur, J. P.

    2011-10-01

    Influence of ion effects on a space charge limited field emission flow has been studied systematically, by employing both analytical and numerical approaches. In our model, the field emission of electrons is described by the Fowler-Nordheim equation. The cathode plasma and surface properties are considered within the framework of an effective work function approximation. Ionization effects at the anode as well as electron space-charge effects are described by Poisson's equation coupled with the energy conservation equation including the relativistic effects. The calculations are carried out self-consistently to yield the steady states of the bipolar flow. The electric field on the cathode surface is found to be saturated due to space charge effects and is determined by the effective work function approximately. In addition, the upstream ion current bas been treated as a tuning parameter. It is found that the field emission currents in the presence of saturated ion currents can be enhanced to be nearly 1.8, 1.5, and 1.4 times of the cases with no upstream ion current in non-relativistic, intermediate, and ultra-relativistic regimes, respectively. The solutions have also been verified using 1D PIC simulations, as implemented in the OOPD1 code developed by PTSG of UC Berkeley. Work supported by the National Science Council, Taiwan, R.O.C. under Grant No. NSC 96-2112-M-030-004-MY3, National Center for Theoretical Sciences, and National Center for High-Performance Computing, Taiwan, ROC which provides the computing resources.

  14. R Aqr: a prototype for non-relativistic astrophysical jets and a key for understanding jet formation

    NASA Astrophysics Data System (ADS)

    Stute, Matthias

    2013-10-01

    R Aqr is a well-known prototype for non-relativistic astrophysical jets. The R Aqr jet has been extensively observed in the ultraviolet, optical, and radio regimes. We propose to re-visit this enigmatic object with HST after twelve years, in order to measure the proper motions of its inner knots with unprecedented accuracy, to derive emission lines ratios for these knots, and to investigate the width of the jet at several distances from the jet source. We will compare the results with numerical models of radiative shocks in propagating jets and of jet formation models and will determine the kinematics of the jet, the history of ejection events and basic parameters of the jet engine as e.g. the launching radius of the jet-ejecting accretion disk.

  15. Theory of neutron scattering by electrons in magnetic materials

    NASA Astrophysics Data System (ADS)

    Lovesey, S. W.

    2015-10-01

    A theory of neutron scattering by magnetic materials is reviewed with emphasis on the use of electronic multipoles that have universal appeal, because they are amenable to calculation and appear in theories of many other experimental techniques. The conventional theory of magnetic neutron scattering, which dates back to Schwinger (1937 Phys. Rev. 51 544) and Trammell (1953 Phys. Rev. 92 1387), yields an approximation for the scattering amplitude in terms of magnetic dipoles formed with the spin (S) and orbital angular momentum (L) of valence electrons. The so-called dipole-approximation has been widely adopted by researchers during the past few decades that has seen neutron scattering develop to its present status as the method of choice for investigations of magnetic structure and excitations. Looking beyond the dipole-approximation, however, reveals a wealth of additional information about electronic degrees of freedom conveniently encapsulated in magnetic multipoles. In this language, the dipole-approximation retains electronic axial dipoles, S and L. At the same level of approximation are polar dipoles—called anapoles or toroidal dipoles—allowed in the absence of a centre of inversion symmetry. Anapoles are examples of magneto-electric multipoles, time-odd and parity-odd irreducible tensors, that have come to the fore as signatures of electronic complexity in materials.

  16. New electron correlation theories for transition metal chemistry.

    PubMed

    Marti, Konrad H; Reiher, Markus

    2011-04-21

    Electronic structure theory faces many computational challenges in transition metal chemistry. Usually, density functional theory is the method of choice for theoretical studies on transition metal complexes and clusters mostly because it is the only feasible one, although its results are not systematically improvable. By contrast, multireference ab initio methods could provide a correct description of the electronic structure, but are limited to small molecules because of the tremendous computational resources required. In recent years, conceptually new ab initio methods emerged that turned out to be promising for theoretical coordination chemistry. We review and discuss two efficient parametrization schemes for the electronic wave function, the matrix product states and the complete-graph tensor network states. Their advantages are demonstrated at example transition metal complexes. Especially, tensor network states might provide the key to accurately describe strongly correlated and magnetic molecular systems in transition metal chemistry.

  17. Semiclassical theory of electronically nonadiabatic transitions in molecular collision processes

    NASA Technical Reports Server (NTRS)

    Lam, K. S.; George, T. F.

    1979-01-01

    An introductory account of the semiclassical theory of the S-matrix for molecular collision processes is presented, with special emphasis on electronically nonadiabatic transitions. This theory is based on the incorporation of classical mechanics with quantum superposition, and in practice makes use of the analytic continuation of classical mechanics into the complex space of time domain. The relevant concepts of molecular scattering theory and related dynamical models are described and the formalism is developed and illustrated with simple examples - collinear collision of the A+BC type. The theory is then extended to include the effects of laser-induced nonadiabatic transitions. Two bound continuum processes collisional ionization and collision-induced emission also amenable to the same general semiclassical treatment are discussed.

  18. The water-benzene interaction: insight from electronic structure theories.

    PubMed

    Ma, Jie; Alfè, Dario; Michaelides, Angelos; Wang, Enge

    2009-04-21

    Weak noncovalent interactions such as van der Waals and hydrogen bonding are ubiquitous in nature, yet their accurate description with electronic structure theories is challenging. Here we assess the ability of a variety of theories to describe a water-benzene binding energy curve. Specifically, we test Hartree-Fock, second-order Møller-Plesset perturbation theory, coupled cluster, density functional theory with several exchange-correlation functionals with and without empirical vdW corrections, and quantum Monte Carlo (QMC). Given the relative paucity of QMC reports for noncovalent interactions, it is interesting to see that QMC and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are in very good agreement for most of the binding energy curve, although at short distances there are small deviations on the order of 20 meV.

  19. Reference interaction site model polaron theory of the hydrated electron

    NASA Astrophysics Data System (ADS)

    Laria, Daniel; Wu, David; Chandler, David

    1991-09-01

    We have extended the reference interaction site model (RISM)-polaron theory of Chandler et al. [J. Chem. Phys. 81, 1975 (1984)] to treat self-trapping and localized states of excess electrons in polar fluids. The extension is based on a new closure of the RISM equation presented herein. The theory is applied to the hydrated electron employing a simple class of electron-water pseudopotentials. Included in this class are models coinciding with those already examined by others using computer simulations. In those cases, the results for both structural and energetic properties compare well with those of simulation. The work function, or equivalently, the excess chemical potential of the hydrated electron are also computed; the theoretical result agrees with experiment to about 1%. Most interesting, however, is that as the parameter characterizing the pseudopotentials is varied, a critical parameter is found where the electron behavior changes essentially discontinuously from a trapped state to a ``super''-trapped state. This transition may have a direct bearing on theoretical efforts to explain the properties of solvated electrons.

  20. Realistic theory of electronic correlations in nanoscopic systems

    NASA Astrophysics Data System (ADS)

    Schüler, Malte; Barthel, Stefan; Wehling, Tim; Karolak, Michael; Valli, Angelo; Sangiovanni, Giorgio

    2017-07-01

    Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications of theoretical approaches for the realistic description of the electronic and magnetic properties of nanostructures with correlated electrons. First, the implementation of a flexible interface between density functional theory and a variant of dynamical mean field theory (DMFT) highly suitable for the simulation of complex correlated structures is explained and illustrated. On the DMFT side, this interface is largely based on recent developments of quantum Monte Carlo and exact diagonalization techniques allowing for efficient descriptions of general four fermion Coulomb interactions, reduced symmetries and spin-orbit coupling, which are explained here. With the examples of the Cr (001) surfaces, magnetic adatoms, and molecular systems it is shown how the interplay of Hubbard U and Hund's J determines charge and spin fluctuations and how these interactions drive different sorts of correlation effects in nanosystems. Non-local interactions and correlations present a particular challenge for the theory of low dimensional systems. We present our method developments addressing these two challenges, i.e., advancements of the dynamical vertex approximation and a combination of the constrained random phase approximation with continuum medium theories. We demonstrate how non-local interaction and correlation phenomena are controlled not only by dimensionality but also by coupling to the environment which is typically important for determining the physics of nanosystems.

  1. On the connection of semiclassical instanton theory with Marcus theory for electron transfer in solution.

    PubMed

    Shushkov, Philip

    2013-06-14

    We present a derivation of Marcus theory of electron transfer in solution starting from semiclassical instanton theory. The conventional semiclassical instanton theory provides an inadequate description of the electron transfer process in the inverted Marcus regime. This has been attributed to the lack of backscattering in the product region, which is represented as a semi-infinite continuum of states. For electron transfer processes in condensed phase, the electronic states in the acceptor well are bound, which violates the continuum assumption. We show by detailed analysis of the minimum action path of a model system for electron transfer that the proper tunneling coordinate is a delocalized, "bead-count" mode. The tunneling mode is analytically continued in the complex plane as in the traditional derivation. Unlike the traditional analysis where the method of steepest descent is used, the tunneling coordinate is treated as a quasi-zero mode. This feature allows including the influence of backscattering in the acceptor well and leads to the recovery of the Marcus formula for the rate of electron transfer. The results have implications on the performance of ring polymer molecular dynamics for the study of electron transfer dynamics.

  2. Momentum and charge transport in non-relativistic holographic fluids from Hořava gravity

    NASA Astrophysics Data System (ADS)

    Davison, Richard A.; Grozdanov, Sašo; Janiszewski, Stefan; Kaminski, Matthias

    2016-11-01

    We study the linearized transport of transverse momentum and charge in a conjectured field theory dual to a black brane solution of Hořava gravity with Lifshitz exponent z = 1. As expected from general hydrodynamic reasoning, we find that both of these quantities are diffusive over distance and time scales larger than the inverse temperature. We compute the diffusion constants and conductivities of transverse momentum and charge, as well the ratio of shear viscosity to entropy density, and find that they differ from their relativistic counterparts. To derive these results, we propose how the holographic dictionary should be modified to deal with the multiple horizons and differing propagation speeds of bulk excitations in Hořava gravity. When possible, as a check on our methods and results, we use the covariant Einstein-Aether formulation of Hořava gravity, along with field redefinitions, to re-derive our results from a relativistic bulk theory.

  3. Adiabatic perturbation theory of electronic stopping in insulators

    DOE PAGES

    Horsfield, Andrew P.; Lim, Anthony; Foulkes, W. M. C.; ...

    2016-06-02

    A model able to explain the complicated structure of electronic stopping at low velocities in insulating materials is presented. It is shown to be in good agreement with results obtained from time-dependent density-functional theory for the stopping of a channeling Si atom in a Si crystal. If we define the repeat frequency f=v/λ, where λ is the periodic repeat length of the crystal along the direction the channeling atom is traveling, and v is the velocity of the channeling atom, we find that electrons experience a perturbing force that varies in time at integer multiples l of f. This enablesmore » electronic excitations at low atom velocity, but their contributions diminish rapidly with increasing values of l. The expressions for stopping power are derived using adiabatic perturbation theory for many-electron systems, and they are then specialized to the case of independent electrons. Lastly, a simple model for the nonadiabatic matrix elements is described, along with the procedure for determining its parameters.« less

  4. Theory of parametrically amplified electron-phonon superconductivity

    NASA Astrophysics Data System (ADS)

    Babadi, Mehrtash; Knap, Michael; Martin, Ivar; Refael, Gil; Demler, Eugene

    2017-07-01

    Ultrafast optical manipulation of ordered phases in strongly correlated materials is a topic of significant theoretical, experimental, and technological interest. Inspired by a recent experiment on light-induced superconductivity in fullerenes [M. Mitrano et al., Nature (London) 530, 461 (2016), 10.1038/nature16522], we develop a comprehensive theory of light-induced superconductivity in driven electron-phonon systems with lattice nonlinearities. In analogy with the operation of parametric amplifiers, we show how the interplay between the external drive and lattice nonlinearities lead to significantly enhanced effective electron-phonon couplings. We provide a detailed and unbiased study of the nonequilibrium dynamics of the driven system using the real-time Green's function technique. To this end, we develop a Floquet generalization of the Migdal-Eliashberg theory and derive a numerically tractable set of quantum Floquet-Boltzmann kinetic equations for the coupled electron-phonon system. We study the role of parametric phonon generation and electronic heating in destroying the transient superconducting state. Finally, we predict the transient formation of electronic Floquet bands in time- and angle-resolved photoemission spectroscopy experiments as a consequence of the proposed mechanism.

  5. Adiabatic perturbation theory of electronic stopping in insulators

    SciTech Connect

    Horsfield, Andrew P.; Lim, Anthony; Foulkes, W. M. C.; Correa, Alfredo A.

    2016-06-02

    A model able to explain the complicated structure of electronic stopping at low velocities in insulating materials is presented. It is shown to be in good agreement with results obtained from time-dependent density-functional theory for the stopping of a channeling Si atom in a Si crystal. If we define the repeat frequency f=v/λ, where λ is the periodic repeat length of the crystal along the direction the channeling atom is traveling, and v is the velocity of the channeling atom, we find that electrons experience a perturbing force that varies in time at integer multiples l of f. This enables electronic excitations at low atom velocity, but their contributions diminish rapidly with increasing values of l. The expressions for stopping power are derived using adiabatic perturbation theory for many-electron systems, and they are then specialized to the case of independent electrons. Lastly, a simple model for the nonadiabatic matrix elements is described, along with the procedure for determining its parameters.

  6. Macroscopic quasilinear theory of parallel electron firehose instability associated with solar wind electrons

    NASA Astrophysics Data System (ADS)

    Sarfraz, M.; Yoon, P. H.; Saeed, Sundas; Abbas, G.; Shah, H. A.

    2017-01-01

    A number of different microinstabilities are known to be responsible for regulating the upper bound of temperature anisotropies in solar wind protons, alpha particles, and electrons. In the present paper, quasilinear kinetic theory is employed to investigate the time variation in electron temperature anisotropies in response to the excitation of parallel electron firehose instability in homogeneous and non-collisional solar wind plasma under the condition of T∥e>T⊥e . By assuming the bi-Maxwellian form of velocity distribution functions, various velocity moments of the particle kinetic equation are taken in order to reduce the theory to macroscopic model in which the wave-particle interaction is incorporated, hence, the macroscopic quasilinear theory. The threshold condition for the parallel electron firehose instability, empirically constructed as a curve in (β∥e,T⊥e/T∥e) phase space, is implicit in the present macroscopic quasilinear calculation. Even though the present calculation excludes the oblique firehose instability, which is known to possess a higher growth rate, the basic methodology may be further extended to include such a mode. Among the findings is that the parallel electron firehose instability dynamically couples the electrons and protons, which implies that this instability may be important for overall solar wind dynamics. The present analysis shows that the macroscopic quasilinear approach may eventually be incorporated in global-kinetic models of the solar wind electrons and ions.

  7. Excess electrons in ice: a density functional theory study.

    PubMed

    Bhattacharya, Somesh Kr; Inam, Fakharul; Scandolo, Sandro

    2014-02-21

    We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals.

  8. On the electronic configuration in Pu: spectroscopy and theory

    SciTech Connect

    Tobin, J G; Soderlind, P; Landa, A; Moore, K T; Schwartz, A J; Chung, B W; Wall, M; Wills, J M; Eriksson, O; Haire, R; Kutepov, A L

    2006-10-11

    Photoelectron spectroscopy, synchrotron-radiation-based x-ray absorption, electron energy-loss spectroscopy, and density-functional calculations within the mixed-level and magnetic models, together with canonical band theory have been used to study the electron configuration in Pu. These methods suggest a 5f{sup n} configuration for Pu of 5 {le} n < 6, with n {ne} 6, contrary to what has recently been suggested in several publications. We show that the n = 6 picture is inconsistent with the usual interpretation of photoemission and x-ray absorption spectra. Instead, these spectra support the traditional conjecture of a 5f{sup 5} configuration in Pu as is obtained by density-functional theory. We further argue, based on 5f-band filling, that an n = 6 hypothesis is incompatible with the position of Pu in the actinide series and its monoclinic ground-state phase.

  9. General theory of electron detachment in negative ion collisions

    SciTech Connect

    Wang, T.S.

    1983-01-01

    In this thesis a general theory of electron detachment in slow collisions of negative ions with atoms is presented. The theory is based upon a semiclassical close-coupling framework, following the work of Taylor and Delos. The Schrodinger equation is reduced, under certain assumptions, to a non-denumerably infinite set of coupled equations. A new method for solving these equations is developed that is more general than the methods used by Taylor and Delos. A zero-order approximation of the solution is applied to the case of H-(D-) on Ne collisions, the results are compared with the experimental data, and good agreement between theory and experiment, particularly with regard to the isotope effect, is found. A first-order approximation of the solution is proved to be very close to the exact solution, and it is applied to the case of H-(D-) on He collisions. Quadratic and quartic approximations are used for the energy gap ..delta..(t) to calculate, among other things, the survival probability and electron energy spectrum. There are some interesting results of the electron energy spectrum which have not yet been observed in experiments.

  10. A molecularly based theory for electron transfer reorganization energy.

    PubMed

    Zhuang, Bilin; Wang, Zhen-Gang

    2015-12-14

    Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

  11. Generalization of the Schrödinger theory of electrons.

    PubMed

    Sahni, Viraht

    2017-08-01

    The Schrödinger theory for a system of electrons in the presence of both a static and time-dependent electromagnetic field is generalized so as to exhibit the intrinsic self-consistent nature of the corresponding Schrödinger equations. This is accomplished by proving that the Hamiltonian in the stationary-state and time-dependent cases {Ĥ;Ĥ(t)} are exactly known functionals of the corresponding wave functions {Ψ;Ψ(t)}, that is, Ĥ=Ĥ[Ψ] and Ĥ(t)=Ĥ[Ψ(t)]. Thus, the Schrödinger equations may be written as Ĥ[Ψ]Ψ=E[Ψ]Ψ and Ĥ[Ψ(t)]Ψ(t)=i∂Ψ(t)/∂t. As a consequence the eiegenfunctions and energy eigenvalues {Ψ,E} of the stationary-state equation, and the wave function Ψ(t) of the temporal equation, can be determined self-consistently. The proofs are based on the "Quantal Newtonian" first and second laws which are the equations of motion for the individual electron amongst the sea of electrons in the external fields. The generalization of the Schrödinger equation in this manner leads to additional new physics. The traditional description of the Schrödinger theory of electrons with the Hamiltonians {Ĥ;Ĥ(t)} known constitutes a special case. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  12. A molecularly based theory for electron transfer reorganization energy

    SciTech Connect

    Zhuang, Bilin; Wang, Zhen-Gang

    2015-12-14

    Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule’s permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

  13. Theory and Simulation of an Inverse Free Electron Laser Experiment

    NASA Astrophysics Data System (ADS)

    Guo, S. K.; Bhattacharjee, A.; Fang, J. M.; Marshall, T. C.

    1996-11-01

    An experimental demonstration of the acceleration of electrons using a high power CO2 laser in an inverse free electron laser (IFEL) is underway at the Brookhaven National Laboratory. This experiment has generated data, which we are attempting to simulate. Included in our studies are such effects as: a low-loss metallic waveguide with a dielectric coating on the walls; multi-mode coupling due to self-consistent interaction between the electrons and the optical wave; space charge (which is significant at lower laser power); energy-spread of the electrons; arbitrary wiggler field profile; and slippage. Two types of wiggler profile have been considered: a linear taper of the period, and a step-taper of the period (the period is ~ 3cm, the field is ~ 1T, and the wiggler length is 47cm). The energy increment of the electrons ( ~ 1-2%) is analyzed in detail as a function of laser power, wiggler parameters, and the initial beam energy (40MeV). For laser power ~ 0.5GW, the predictions of the simulations are in good accord with experimental results. A matter currently under study is the discrepancy between theory and observations for the electron energy distribution observed at the end of the IFEL. This work is supported by the Department of Energy.

  14. Photon-assisted electron transport in graphene: Scattering theory analysis

    SciTech Connect

    Trauzettel, B.; Blanter, Ya. M.; Morpurgo, A. F.

    2007-01-15

    Photon-assisted electron transport in ballistic graphene is analyzed using scattering theory. We show that the presence of an ac signal (applied to a gate electrode in a region of the system) has interesting consequences on electron transport in graphene, where the low energy dynamics is described by the Dirac equation. In particular, such a setup describes a feasible way to probe energy dependent transmission in graphene. This is of substantial interest because the energy dependence of transmission in mesoscopic graphene is the basis of many peculiar transport phenomena proposed in the recent literature. Furthermore, we discuss the relevance of our analysis of ac transport in graphene to the observability of zitterbewegung of electrons that behave as relativistic particles (but with a lower effective speed of light)

  15. Electron transfer in proteins: theory, applications and future perspectives.

    PubMed

    Saen-Oon, Suwipa; Lucas, Maria Fatima; Guallar, Victor

    2013-10-07

    The study of electron transfer (ET) by means of computational techniques has experienced a great development in the last few decades. In particular, understanding the atomic details of its mechanism in complex biological systems is currently possible with a large range of different in silico modelling tools. We review here some theories and representative major contributions to this development. We also underline some of our group's main inputs, focusing on long range and protein-protein electron transfer, and analyse future perspectives. At the end of the article, we emphasize the importance of the basic electron transfer knowledge in the frame of medical and bioengineering applications: mitochondrial therapeutic targets, bioengineering for clean energy, and biosensors.

  16. Theory of dissociative electron attachment: Biomolecules and clusters

    NASA Astrophysics Data System (ADS)

    Fabrikant, Ilya I.

    2015-01-01

    Very broad σ∗ resonances, which are responsible for threshold structures and dissociative attachment in electron collisions with hydrogen halides, are also important in electron-impact bond-breaking in nucleobases and amino acids. We investigate this mechanism in more detail by carrying out model calculations of the N-H bond breaking in the uracil molecule. Although the σ∗ resonance is extremely broad at the equilibrium nuclear geometry, it is stabilized fast when the N-H bond is stretched, and this produces a substantial dissociative attachment cross section. In addition, very pronounced vibrational Feshbach resonances are seen below vibrational excitation thresholds. To incorporate the effect of a cluster environment in the dissociative electron attachment process, we develop further the multiple scattering theory for this process and calculate the dissociative attachment cross section for the CF3Cl molecule embedded in the (H2O)6 cluster.

  17. Oblique shock breakout in supernovae and gamma-ray bursts. II. Numerical solutions for non-relativistic pattern speeds

    SciTech Connect

    Salbi, Pegah; Matzner, Christopher D.; Ro, Stephen; Levin, Yuri

    2014-07-20

    Non-spherical explosions develop non-radial flows as the pattern of shock emergence progresses across the stellar surface. In supernovae, these flows can limit ejecta speeds, stifle shock breakout emission, and cause collisions outside the star. Similar phenomena occur in stellar and planetary collisions, tidal disruption events, accretion-induced collapses, and propagating detonations. We present two-dimensional, nested-grid Athena simulations of non-radial shock emergence in a frame comoving with the breakout pattern, focusing on the adiabatic, non-relativistic limit in a plane stratified envelope. We set boundary conditions using a known self-similar solution and explore the role of box size and resolution on the result. The shock front curves toward the stellar surface, and exhibits a kink from which weak discontinuities originate. Flow around the point of shock emergence is neither perfectly steady nor self-similar. Waves and vortices, which are not predominantly due to grid effects, emanate from this region. The post-shock flow is deflected along the stellar surface and its pressure disturbs the stellar atmosphere upstream of the emerging shock. We use the numerical results and their analytical limits to predict the effects of radiation transfer and gravity, which are not included in our simulations.

  18. Simulations of ion acceleration at non-relativistic shocks. III. Particle diffusion

    SciTech Connect

    Caprioli, D.; Spitkovsky, A.

    2014-10-10

    We use large hybrid (kinetic-protons-fluid-electrons) simulations to investigate the transport of energetic particles in self-consistent electromagnetic configurations of collisionless shocks. In previous papers of this series, we showed that ion acceleration may be very efficient (up to 10%-20% in energy), and outlined how the streaming of energetic particles amplifies the upstream magnetic field. Here, we measure particle diffusion around shocks with different strengths, finding that the mean free path for pitch-angle scattering of energetic ions is comparable with their gyroradii calculated in the self-generated turbulence. For moderately strong shocks, magnetic field amplification proceeds in the quasi-linear regime, and particles diffuse according to the self-generated diffusion coefficient, i.e., the scattering rate depends only on the amount of energy in modes with wavelengths comparable with the particle gyroradius. For very strong shocks, instead, the magnetic field is amplified up to non-linear levels, with most of the energy in modes with wavelengths comparable to the gyroradii of highest-energy ions, and energetic particles experience Bohm-like diffusion in the amplified field. We also show how enhanced diffusion facilitates the return of energetic particles to the shock, thereby determining the maximum energy that can be achieved in a given time via diffusive shock acceleration. The parameterization of the diffusion coefficient that we derive can be used to introduce self-consistent microphysics into large-scale models of cosmic ray acceleration in astrophysical sources, such as supernova remnants and clusters of galaxies.

  19. Analytical quantitative theory of RF-SPM for nanocarbon electronics

    NASA Astrophysics Data System (ADS)

    Rotkin, Slava V.

    2015-03-01

    Among a variety of Scanning Probe Microscopy (SPM) tools RF- or microwave-SPM has recommended itself as a versatile characterization tool, recently demonstrated capability to map electronic properties of nanocarbon materials non-destructively and with nanometer resolution. The transparent theory of RF-SPM sensing mechanism is however lacking, mostly limited to numerical or empirical solutions, especially when studying low-dimensional quantum objects, such as nanotubes/nanowires (NT/NW), where the classical description is often invalid. One-dimensional electronic structure of the NT/NW, weak screening of Coulomb interaction and finite e-e compressibility were successfully taken into account to provide an analytic form of its quasi-stationary (due to low RF frequency of the excitation) selfconsistent response. SPM tip response function was, in turn, efficiently analyzed in multipole series, and non-perturbatively diagrammatically summed in the sense of the Random Phase Approximation. Resulting theory shows transparently the physics of RF-SPM sensing mechanism, simultaneously allowing a quantitative analysis of recent RF-SPM data on nanotube electronic devices [E. Seabron, S. MacLaren, X. Xie, SV. Rotkin, JA. Rogers, WL. Wilson, unpublished]. Support by AFOSR (# FA9550-11-1-0185) is acknowledged.

  20. Electron correlation in solids via density embedding theory

    SciTech Connect

    Bulik, Ireneusz W.; Chen, Weibing; Scuseria, Gustavo E.

    2014-08-07

    Density matrix embedding theory [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)] and density embedding theory [I. W. Bulik, G. E. Scuseria, and J. Dukelsky, Phys. Rev. B 89, 035140 (2014)] have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work, the formalism is extended to the ab initio description of infinite systems. An appropriate definition of the impurity Hamiltonian for such systems is presented and demonstrated in cases of 1, 2, and 3 dimensions, using coupled cluster theory as the impurity solver. Additionally, we discuss the challenges related to disentanglement of fragment and bath states. The current approach yields results comparable to coupled cluster calculations of infinite systems even when using a single unit cell as the fragment. The theory is formulated in the basis of Wannier functions but it does not require separate localization of unoccupied bands. The embedding scheme presented here is a promising way of employing highly accurate electronic structure methods for extended systems at a fraction of their original computational cost.

  1. Electron correlation in solids via density embedding theory.

    PubMed

    Bulik, Ireneusz W; Chen, Weibing; Scuseria, Gustavo E

    2014-08-07

    Density matrix embedding theory [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)] and density embedding theory [I. W. Bulik, G. E. Scuseria, and J. Dukelsky, Phys. Rev. B 89, 035140 (2014)] have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work, the formalism is extended to the ab initio description of infinite systems. An appropriate definition of the impurity Hamiltonian for such systems is presented and demonstrated in cases of 1, 2, and 3 dimensions, using coupled cluster theory as the impurity solver. Additionally, we discuss the challenges related to disentanglement of fragment and bath states. The current approach yields results comparable to coupled cluster calculations of infinite systems even when using a single unit cell as the fragment. The theory is formulated in the basis of Wannier functions but it does not require separate localization of unoccupied bands. The embedding scheme presented here is a promising way of employing highly accurate electronic structure methods for extended systems at a fraction of their original computational cost.

  2. A Linear Theory of Microwave Instability in Electron Storage Rings

    SciTech Connect

    Cai, Yunhai; /SLAC

    2011-07-06

    The well-known Haissinski distribution provides a stable equilibrium of longitudinal beam distribution in electron storage rings below a threshold current. Yet, how to accurately determine this threshold, above which the Haissinski distribution becomes unstable, is not firmly established in theory. In this paper, we will show how to apply the Laguerre polynomials in an analysis of this stability that are associated with the potential-well distortion. Our approach provides an alternative to the discretization method proposed by Oide and Yokoya. Moreover, it reestablishes an essential connection to the theory of mode coupling originated by Sacherer. Our new and self-consistent method is applied to study the microwave instability driven by commonly known impedances, including coherent synchrotron radiation in free space.

  3. Towards next-to-leading order corrections to the heavy quark potential in the effective string theory

    NASA Astrophysics Data System (ADS)

    Hwang, Sungmin

    2017-03-01

    We present our calculation of the non-relativistic corrections to the heavy quark-antiquark potential up to leading and next-to-leading order (NLO) via the effective string theory (EST). Full systematics of effective field theory (EFT) are discussed in order for including the NLO contribution that arises in the EST. We also show how the number of dimensionful parameters arising from the EST are reduced by the constraints between the Wilson coeffcients from non-relativistic EFTs for QCD.

  4. Theory of the Electronic and Optical Properties of Semiconductor Heterostructures

    DTIC Science & Technology

    1990-01-01

    March, 1990. 2. Theor of Optically-Induced Screening of Piezoelectric Fields in Strained H I I Quntum Wells D. A. Broido, B. V. Shanabrook and D. Gammon, Fall, 1990 Meeting of the Materials Research Society, Boston. 10 ...AD-A231 438 Final Technical Report for ONR Contract #V00014-89-J. 1786 entitled Theory of the Electronic and Optical Properties of Semiconductor... fields in each layer as a consequence of the piezoelectric effect.1 2 It is well known that the strain shifts the conduction and valence band energies

  5. Theory of electron conductance across a DNA basepair

    NASA Astrophysics Data System (ADS)

    Lee, Myeong; Sankey, Otto

    2008-03-01

    In recent years, research on electron tunneling through DNA basepairs has become more important due to its potential application in DNA sequencing technology. The goal is to recognize and identify a specific DNA base by measuring the hydrogen bond mediated tunneling current across a DNA basepair junction. In this talk, we discuss the results of density functional theory on the intrinsic conduction through DNA basepairs (Watson-Crick basepairs, Wobble basepairs, etc), and in particular the role of the hydrogen bond on the tunneling current.

  6. Excitations and benchmark ensemble density functional theory for two electrons

    SciTech Connect

    Pribram-Jones, Aurora; Burke, Kieron; Yang, Zeng-hui; Ullrich, Carsten A.; Trail, John R.; Needs, Richard J.

    2014-05-14

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  7. Electron-Cloud Build-Up: Theory and Data

    SciTech Connect

    Furman, M. A.

    2010-10-08

    We present a broad-brush survey of the phenomenology, history and importance of the electron-cloud effect (ECE). We briefly discuss the simulation techniques used to quantify the electron-cloud (EC) dynamics. Finally, we present in more detail an effective theory to describe the EC density build-up in terms of a few effective parameters. For further details, the reader is encouraged to refer to the proceedings of many prior workshops, either dedicated to EC or with significant EC contents, including the entire 'ECLOUD' series. In addition, the proceedings of the various flavors of Particle Accelerator Conferences contain a large number of EC-related publications. The ICFA Beam Dynamics Newsletter series contains one dedicated issue, and several occasional articles, on EC. An extensive reference database is the LHC website on EC.

  8. Strongly correlated electron materials. I. Theory of the quasiparticle structure

    SciTech Connect

    Lopez-Aguilar, F.; Costa-Quintana, J.; Puig-Puig, L. )

    1993-07-01

    In this paper we give a method for analyzing the renormalized electronic structure of the Hubbard systems. The first step is the determination of effective interactions from the random-phase approximation (RPA) and from an extended RPA (ERPA) that introduces vertex effects within the bubble polarization. The second step is the determination of the density of states deduced from the spectral functions. Its analysis leads us to conclude that these systems can exhibit three types of resonances in their electronic structures: the lower-, middle-, and upper-energy resonances. Furthermore, we analyze the conditions for which there is only one type of resonance and the causes that lead to the disappearance of the heavy-fermion state. We finally introduce the RPA and ERPA effective interactions within the strong-coupling theory and we give the conditions for obtaining coupling and superconductivity.

  9. Microscopic theory of the residual surface resistivity of Rashba electrons

    NASA Astrophysics Data System (ADS)

    Bouaziz, Juba; Lounis, Samir; Blügel, Stefan; Ishida, Hiroshi

    2016-07-01

    A microscopic expression of the residual electrical resistivity tensor is derived in linear response theory for Rashba electrons scattering at a magnetic impurity with cylindrical or noncylindrical potential. The behavior of the longitudinal and transversal residual resistivity is obtained analytically and computed for an Fe impurity at the Au(111) surface. We studied the evolution of the resistivity tensor elements as a function of the Rashba spin-orbit strength and the magnetization direction of the impurity. We found that the absolute values of longitudinal resistivity reduce with increasing spin-orbit strength of the substrate and that the scattering of the conduction electrons at magnetic impurities with magnetic moments pointing in directions not perpendicular to the surface plane produce a planar Hall effect and an anisotropic magnetoresistance even if the impurity carries no spin-orbit interaction. Functional forms are provided describing the anisotropy of the planar Hall effect and the anisotropic magnetoresistance with respect to the direction of the impurity moment. In the limit of no spin-orbit interaction and a nonmagnetic impurity of cylindrical symmetry, the expression of the residual resistivity of a two-dimensional electron gas has the same simplicity and form as for the three-dimensional electron gas [J. Friedel, J. Nuovo. Cim. 7, 287 (1958), 10.1007/BF02751483] and can also be expressed in terms of scattering phase shifts.

  10. Smith-Purcell Radiation from Relativistic Electrons: Theory and Experiment.

    NASA Astrophysics Data System (ADS)

    Woods, Kenneth John

    The first experimental observations of Smith-Purcell emission from the interaction of a grating and an electron beam from a radio frequency linear accelerator were performed at the Accelerator Test Facility at Brookhaven National Laboratory. The electron beam had an energy of 2.3 MeV, peak currents on the order of 1 A, and electron bunch lengths of 20 ps. Aluminum gratings were used for the Smith-Purcell investigations with blazed triangular profiles. The gratings had blaze angles of 5, 20, and 30 degrees with periods varying from 1 to 10 mm. Properties which were investigated consisted of verification of the Smith-Purcell relationship, forward enhancement from relativistic effects, measurements of the beam-grating coupling lengths, and coherent enhancement. Grating diffraction theory is applied to calculate the emission spectra from the various gratings, and the theoretical predictions are compared with the experimental measurements. Emission at shallow angles was observed with emission wavelengths that were as much as 16 times shorter than the grating period. The measured radiated power levels exceeds the predictions of incoherent emission by orders of magnitude. The excessive power and other data suggests the emission is enhanced by temporal coherence of the electron beam, and many important considerations for measurements of coherent Smith-Purcell emission are discussed.

  11. The intrapair electron correlation in natural orbital functional theory

    SciTech Connect

    Piris, M.; Matxain, J. M.; Lopez, X.

    2013-12-21

    A previously proposed [M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 134, 164102 (2011)] formulation of the two-particle cumulant, based on an orbital-pairing scheme, is extended here for including more than two natural orbitals. This new approximation is used to reconstruct the two-particle reduced density matrix (2-RDM) constrained to the D, Q, and G positivity necessary conditions of the N-representable 2-RDM. In this way, we have derived an extended version of the Piris natural orbital functional 5 (PNOF5e). An antisymmetrized product of strongly orthogonal geminals with the expansion coefficients explicitly expressed by the occupation numbers is also used to generate the PNOF5e. The theory is applied to the homolytic dissociation of selected diatomic molecules: H{sub 2}, LiH, and Li{sub 2}. The Bader's theory of atoms in molecules is used to analyze the electron density and the presence of non-nuclear maxima in the case of a set of light atomic clusters: Li{sub 2}, Li {sub 3}{sup +}, Li {sub 4}{sup 2+}, and H{sub 3}{sup +}. The improvement of PNOF5e over PNOF5 was observed by visualizing the electron densities.

  12. Current Issues in Electron and Positron Transport Theory

    NASA Astrophysics Data System (ADS)

    Robson, Robert

    2007-10-01

    In this paper we review the current status of transport theory for low energy electrons or positrons in gases, in the context of both kinetic theory and fluid modelling. In particular, we focus on the following issues: (i) Muliterm vs two-term representation of the velocity distribution function in solution of Boltzmann's equation; (ii) the effect of non-conservative collisions (attachment, ionization, positron annihilation) on transport properties; (iii) the enduring electron- hydrogen vibrational cross section controversy and possible implications for the Boltzmann equation itself; (iv) closure of the fluid equations and the heat flux ansatz; and (v) correct use of swarm transport coefficients in fluid modelling of low temperature plasmas. Both hydrodynamic and non-hydrodynamic examples will be given, with attention focussed on the Franck-Hertz experiment, particularly the ``window'' of fields in which oscillations of transport properties are produced, and the way in which electric and magnetic fields combine to affect transport properties. In collaboration with co-authors Z. LJ. Petrovi'c, Institute of Physics Belgrade, and R.D. White, James Cook University.

  13. GENERAL: Exact Solutions of the Dirac Equation for an Electron in a Magnetic Field with Shape Invariant Method

    NASA Astrophysics Data System (ADS)

    Setare R., M.; Hatami, O.

    2008-11-01

    Based on the shape mvanance property we obtain exact solutions of the Virac equation tor an electron moving in the presence of a certain varying magnetic Geld, then we also show its non-relativistic limit.

  14. Theory of electron transfer and molecular state in DNA

    NASA Astrophysics Data System (ADS)

    Endres, Robert Gunter

    2002-09-01

    embarked on a theoretical effort to ascertain what conditions might induce such remarkable behavior. We use a combination of an ab initio density functional theory method and a parameterized Huckel-Slater-Koster model. Our focus here is to examine whether any likely DNA structures or environments can yield reduced activation gaps to conduction or enhanced electronic overlaps. In particular, we study a hypothetical stretched ribbon structure, A-, and B-form DNA, and the effects of counterions and humidity. Unlike solids, DNA and other molecules are considered soft condensed matter. Hence, we study the influence of vibrations upon the electronic structure of DNA. We calculate parameters for charge transfer rates between adjacent bases. We find good agreement between our estimated rates and recent experimental data assuming that torsional vibrations limit the charge transfer most significantly.

  15. Electronic excitations in molecular solids: bridging theory and experiment.

    PubMed

    Skelton, Jonathan M; da Silva, E Lora; Crespo-Otero, Rachel; Hatcher, Lauren E; Raithby, Paul R; Parker, Stephen C; Walsh, Aron

    2015-01-01

    As the spatial and temporal resolution accessible to experiment and theory converge, computational chemistry is an increasingly powerful tool for modelling and interpreting spectroscopic data. However, the study of molecular processes, in particular those related to electronic excitations (e.g. photochemistry), frequently pushes quantum-chemical techniques to their limit. The disparity in the level of theory accessible to periodic and molecular calculations presents a significant challenge when modelling molecular crystals, since accurate calculations require a high level of theory to describe the molecular species, but must also take into account the influence of the crystalline environment on their properties. In this article, we briefly review the different classes of quantum-chemical techniques, and present an overview of methods that account for environmental influences with varying levels of approximation. Using a combination of solid-state and molecular calculations, we quantitatively evaluate the performance of implicit-solvent models for the [Ni(Et4dien)(η2-O,ON)(η1-NO2)] linkage-isomer system as a test case. We focus particularly on the accurate reproduction of the energetics of the isomerisation, and on predicting spectroscopic properties to compare with experimental results. This work illustrates how the synergy between periodic and molecular calculations can be exploited for the study of molecular crystals, and forms a basis for the investigation of more challenging phenomena, such as excited-state dynamics, and for further methodological developments.

  16. Chern-Simons theory for electrons in high Landau levels

    NASA Astrophysics Data System (ADS)

    Rosenow, Bernd; Scheidl, Stefan

    2000-03-01

    The state of a two dimensional electron gas in a magnetic field and in the presence of Coulomb interactions is of fundamental interest. Particular attention has been devoted to a partially filled lowest Landau level (LLL), where the correlation-induced fractional quantum Hall effect and composite fermions were studied. The physics of these phenomena is well described by Chern-Simons (CS) theories. In this contribution we focus on intermediate fields, where a higher Landau level is partially filled. We suggest to use the power of the CS approach to tackle also electron correlations in intermediate LLs. For an interacting electron gas the possibility of an inhomogeneous, charge density wave (CDW) like state has been predicted theoretically [1]. Recent experiments [2] have provided evidence for a large anisotropy in the electrical resistivity, which would be consistent with the formation of a CDW sate. It turns out that a CDW ground state arises naturally in the framework of a CS theory and shows many similarities with the intermediate state of superconductors. To carry through our program, we first map particles in a partially filled higher LL onto an effective LLL system and solve this new problem with the help of statistical transmutation. [1] A.A. Koulakov, M.M. Fogler, and B.I. Shklovskii, Phys. Rev. Lett. 76, 499 (1996); R. Moessner and J. T. Chalker, Phys. Rev. B 54, 5006 (1996). [2] M.P. Lilly et al., Phys. Rev. Lett. 82, 394 (1999); R. R. Du et al., cond-mat/9812925; W. Pan et al., cond-mat/9903160; M. P. Lilly et al., cond-mat/9903196.

  17. Extracting electron transfer coupling elements from constrained density functional theory

    NASA Astrophysics Data System (ADS)

    Wu, Qin; Van Voorhis, Troy

    2006-10-01

    Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (Hab) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculations on the Zn2+ and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives Hab≈17kcal /mol, which qualitatively disagrees with experimental results, the Hab calculated from constrained DFT is about 3kcal /mol and the generated ground state has a barrier height of 1.70kcal/mol, successfully predicting (Q-TTF-Q)- to be a class II mixed-valence compound.

  18. Electron avalanche structure determined by random walk theory

    NASA Technical Reports Server (NTRS)

    Englert, G. W.

    1973-01-01

    A self-consistent avalanche solution which accounts for collective long range Coulomb interactions as well as short range elastic and inelastic collisions between electrons and background atoms is made possible by a random walk technique. Results show that the electric field patterns in the early formation stages of avalanches in helium are close to those obtained from theory based on constant transport coefficients. Regions of maximum and minimum induced electrostatic potential phi are located on the axis of symmetry and within the volume covered by the electron swarm. As formation time continues, however, the region of minimum phi moves to slightly higher radii and the electric field between the extrema becomes somewhat erratic. In the intermediate formation periods the avalanche growth is slightly retarded by the high concentration of ions in the tail which oppose the external electric field. Eventually the formation of ions and electrons in the localized regions of high field strength more than offset this effect causing a very abrupt increase in avalanche growth.

  19. Molecular orbital theory of ballistic electron transport through molecules

    NASA Astrophysics Data System (ADS)

    Ernzerhof, Matthias; Rocheleau, Philippe; Goyer, Francois

    2009-03-01

    Electron transport through molecules occurs, for instance, in STM imaging and in conductance measurements on molecular electronic devices (MEDs). To model these phenomena, we use a non-Hermitian model Hamiltonian [1] for the description of open systems that exchange current density with their environment. We derive qualitative, molecular-orbital-based rules relating molecular structure and conductance. We show how side groups attached to molecular conductors [2] can completely suppress the conductance. We discuss interference effects in aromatic molecules [3] that can also inhibit electron transport. Rules are developed [1] for the prediction of Fano resonances. All these phenomena are explained with a molecular orbital theory [1,4] for molecules attached to macroscopic reservoirs. [1] F. Goyer, M. Ernzerhof, and M. Zhuang, JCP 126, 144104 (2007); M. Ernzerhof, JCP 127, 204709 (2007). [2] M. Ernzerhof, M. Zhuang, and P. Rocheleau, JCP 123, 134704 (2005); G. C. Solomon, D Q. Andrews, R P. Van Duyne, and M A. Ratner, JACS 130, 7788 (2008). [3] M. Ernzerhof, H. Bahmann, F. Goyer, M. Zhuang, and P. Rocheleau, JCTC 2, 1291 (2006); G. C. Solomon, D. Q. Andrews, R. P. Van Duyne, and M. A. Ratner, JCP 129, 054701 (2008). [4] B.T. Pickup, P.W. Fowler, CPL 459, 198 (2008); P. Rocheleau and M. Ernzerhof, JCP, submitted.

  20. Density fitting for three-electron integrals in explicitly correlated electronic structure theory

    SciTech Connect

    Womack, James C.; Manby, Frederick R.

    2014-01-28

    The principal challenge in using explicitly correlated wavefunctions for molecules is the evaluation of nonfactorizable integrals over the coordinates of three or more electrons. Immense progress was made in tackling this problem through the introduction of a single-particle resolution of the identity. Decompositions of sufficient accuracy can be achieved, but only with large auxiliary basis sets. Density fitting is an alternative integral approximation scheme, which has proven to be very reliable for two-electron integrals. Here, we extend density fitting to the treatment of all three-electron integrals that appear at the MP2-F12/3*A level of theory. We demonstrate that the convergence of energies with respect to auxiliary basis size is much more rapid with density fitting than with the traditional resolution-of-the-identity approach.

  1. The coaxial gyrotron with two electron beams. I. Linear theory and nonlinear theory

    SciTech Connect

    Liu Shenggang; Yuan Xuesong; Fu Wengjie; Yan Yang; Zhang Yaxin; Li Hongfu; Zhong Renbin

    2007-10-15

    The coaxial gyrotron with two electron beams (CGTB) is proposed and investigated in this paper. This paper consists of two parts: the linear theory and nonlinear theory of CGTB are presented in part I and the investigation on the dual frequency operation, a special operation state of CGTB, is given in part II. The magnetron injection gun with two electron beams has been developed, and simulations show that it may work well. It may guarantee that both the electric potential and the ratio of vertical to longitudinal velocities of two electron beams are equal. The results of the calculation show that CGTB has some distinguished advantages: mode competition is improved and output power is enhanced. Thus CGTB may be capable of providing 2-4 MW continuous-wave (CW) at 170 GHz to meet the demand of very high radio frequency CW power 1-2 MW in the ITER [ITER EDA Agreement and Protocol 2 (IAEA, Vienna, 1994)] program and other applications.

  2. Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment

    SciTech Connect

    Adelstein, Nicole; Mun, B. Simon; Ray, Hannah; Ross Jr, Phillip; Neaton, Jeffrey; De Jonghe, Lutgard

    2010-07-27

    Structural and electronic properties of cerium orthophosphate (CePO{sub 4}) are calculated using density functional theory (DFT) with the local spin-density approximation (LSDA+U), with and without gradient corrections (GGA-(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements. The density of states is found to change significantly as the Hubbard parameter U, which is applied to the Ce 4f states, is varied from 0 to 5 eV. The calculated structural properties are in good agreement with experiment and do not change significantly with U. Choosing U = 3 eV for LDSA provides the best agreement between the calculated density of states and the experimental photoemission spectra.

  3. Tailoring Surface Chemical Properties Using Electronic Structure Theory

    NASA Astrophysics Data System (ADS)

    Norskov, Jens

    2012-02-01

    Electronic structure methods based on density functional theory have reached a level of sophistication where they can be used to describe complete catalytic reactions on transition metal surfaces. This opens the possibility that computational methods can be used to tailor surfaces with desired chemical properties. Recent progress in this direction for transition metal catalysts will be discussed. A series of concepts will be introduced to describe and understand trends in reactivity from one metal surface to the next. It is shown how these concepts can be used to identify the factors determining the catalytic activity of a given transition metal surface, and how this can form the basis for screening of a large number of metals and alloys for catalytic properties.

  4. A General Sparse Tensor Framework for Electronic Structure Theory

    DOE PAGES

    Manzer, Samuel; Epifanovsky, Evgeny; Krylov, Anna I.; ...

    2017-01-24

    Linear-scaling algorithms must be developed in order to extend the domain of applicability of electronic structure theory to molecules of any desired size. But, the increasing complexity of modern linear-scaling methods makes code development and maintenance a significant challenge. A major contributor to this difficulty is the lack of robust software abstractions for handling block-sparse tensor operations. We therefore report the development of a highly efficient symbolic block-sparse tensor library in order to provide access to high-level software constructs to treat such problems. Our implementation supports arbitrary multi-dimensional sparsity in all input and output tensors. We then avoid cumbersome machine-generatedmore » code by implementing all functionality as a high-level symbolic C++ language library and demonstrate that our implementation attains very high performance for linear-scaling sparse tensor contractions.« less

  5. Dimensional perturbation theory for the two-electron atom

    SciTech Connect

    Goodson, D.Z.

    1987-01-01

    Perturbation theory in delta = 1/D, where D is the dimensionality of space, is applied to the two-electron atom. In Chapter 1 an efficient procedure for calculating the coefficients of the perturbation series for the ground-state energy is developed using recursion relations between the moments of the coordinate operators. Results through tenth order are presented. The series is divergent, but Pade summation gives results comparable in accuracy to the best configuration-interaction calculations. The singularity structure of the Pade approximants confirms the hypothesis that the energy as a function of delta has an infinite sequence of poles on the negative real axis that approaches an essential singularity at delta = O. The essential singularity causes the divergence of the perturbation series. There are also two poles at delta = 1 that slow the asymptotic convergence of the low-order terms. In Chapter 2, various techniques are demonstrated for removing the effect of these poles, and accurate results are thereby obtained, even at very low order. In Chapter 3, the large D limit of the correlation energy (CE) is investigated. In the limit D ..-->.. infinity it is only 35% smaller than at D = 3. It can be made to vanish in the limit by modifying the Hartree-Fock (HF) wavefunction. In Chapter 4, perturbation theory is applied to the Hooke's-law model of the atom. Prospects for treating more-complicated systems are briefly discussed.

  6. Relativistic and non-relativistic local-density functional, benchmark results and investigation on the dimers Cu2,Ag2,Au2,Rg2

    NASA Astrophysics Data System (ADS)

    Kullie, O.; Zhang, H.; Kolb, D.

    2008-07-01

    Using two spinor minimax method combined with finite element methods accompanied with extrapolation and counterpoise techniques enable us to obtain relativistic highly accurate results for two atomic molecules. Like in our previous work for the (Hartree-) Dirac-Fock-Slater (DFS) functional we investigate in this work the density functional approximations of the relativistic and non-relativistic local-density functional, presenting highly accurate benchmark results of chemical properties on the dimers of the group 11 (Ib) of the periodic table of elements. The comparison with experimental values and literature's results shows that DFS is better behaved than the other two local functionals.

  7. Short-Range Correlation Models in Electronic Structure Theory

    NASA Astrophysics Data System (ADS)

    Goldey, Matthew Bryant

    Correlation methods within electronic structure theory focus on recovering the exact electron-electron interaction from the mean-field reference. For most chemical systems, including dynamic correlation, the correlation of the movement of electrons proves to be sufficient, yet exact methods for capturing dynamic correlation inherently scale polynomially with system size despite the locality of the electron cusp. This work explores a new family of methods for enhancing the locality of dynamic correlation methodologies with an aim toward improving accuracy and scalability. The introduction of range-separation into ab initio wavefunction methods produces short-range correlation methodologies, which can be supplemented with much faster approximate methods for long-range interactions. First, I examine attenuation of second-order Moller-Plesset perturbation theory (MP2) in the aug-cc-pVDZ basis. MP2 treats electron correlation at low computational cost, but suffers from basis set superposition error (BSSE) and fundamental inaccuracies in long-range contributions. The cost differential between complete basis set (CBS) and small basis MP2 restricts system sizes where BSSE can be removed. Range-separation of MP2 could yield more tractable and/or accurate forms for short- and long-range correlation. Retaining only short-range contributions proves to be effective for MP2 in the small aug-cc-pVDZ (aDZ) basis. Using one range-separation parameter within either the complementary error function (erfc) or a sum of two error functions (terfc), superior behavior is obtained versus both MP2/aDZ and MP2/CBS for inter- and intra-molecular test sets. Attenuation of the long-range helps to cancel both BSSE and intrinsic MP2 errors. Direct scaling of the MP2 correlation energy (SMP2) proves useful as well. The resulting SMP2/aDZ, MP2(erfc, aDZ), and MP2(terfc, aDZ) methods perform far better than MP2/aDZ across systems with hydrogen-bonding, dispersion, and mixed interactions at a

  8. Level-resolved quantum statistical theory of electron capture into many-electron compound resonances in highly charged ions

    NASA Astrophysics Data System (ADS)

    Berengut, J. C.; Harabati, C.; Dzuba, V. A.; Flambaum, V. V.; Gribakin, G. F.

    2015-12-01

    The strong mixing of many-electron basis states in excited atoms and ions with open f shells results in very large numbers of complex, chaotic eigenstates that cannot be computed to any degree of accuracy. Describing the processes which involve such states requires the use of a statistical theory. Electron capture into these "compound resonances" leads to electron-ion recombination rates that are orders of magnitude greater than those of direct, radiative recombination and cannot be described by standard theories of dielectronic recombination. Previous statistical theories considered this as a two-electron capture process which populates a pair of single-particle orbitals, followed by "spreading" of the two-electron states into chaotically mixed eigenstates. This method is similar to a configuration-average approach because it neglects potentially important effects of spectator electrons and conservation of total angular momentum. In this work we develop a statistical theory which considers electron capture into "doorway" states with definite angular momentum obtained by the configuration interaction method. We apply this approach to electron recombination with W20 +, considering 2 ×106 doorway states. Despite strong effects from the spectator electrons, we find that the results of the earlier theories largely hold. Finally, we extract the fluorescence yield (the probability of photoemission and hence recombination) by comparison with experiment.

  9. Application of Electron-Transfer Theory to Several Systems of Biological Interest

    DOE R&D Accomplishments Database

    Marcus, R. A.; Sutin, N.

    1985-03-23

    Electron-transfer reaction rates are compared with theoretically calculated values for several reactions in the bacterial photosynthetic reaction center. A second aspect of the theory, the cross-relation, is illustrated using protein-protein electron transfers.

  10. Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

    NASA Astrophysics Data System (ADS)

    Ruggenthaler, Michael; Flick, Johannes; Pellegrini, Camilla; Appel, Heiko; Tokatly, Ilya V.; Rubio, Angel

    2014-07-01

    In this work, we give a comprehensive derivation of an exact and numerically feasible method to perform ab initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierarchy of density-functional-type theories that describe the interaction of charged particles with photons and introduce the appropriate Kohn-Sham schemes. We show how the evolution of a system described by quantum electrodynamics in Coulomb gauge is uniquely determined by its initial state and two reduced quantities. These two fundamental observables, the polarization of the Dirac field and the vector potential of the photon field, can be calculated by solving two coupled, nonlinear evolution equations without the need to explicitly determine the (numerically infeasible) many-body wave function of the coupled quantum system. To find reliable approximations to the implicit functionals, we present the appropriate Kohn-Sham construction. In the nonrelativistic limit, this density-functional-type theory of quantum electrodynamics reduces to the density-functional reformulation of the Pauli-Fierz Hamiltonian, which is based on the current density of the electrons and the vector potential of the photon field. By making further approximations, e.g., restricting the allowed modes of the photon field, we derive further density-functional-type theories of coupled matter-photon systems for the corresponding approximate Hamiltonians. In the limit of only two sites and one mode we deduce the appropriate effective theory for the two-site Hubbard model coupled to one photonic mode. This model system is used to illustrate the basic ideas of a density-functional reformulation in great detail and we present the exact Kohn-Sham potentials for our coupled matter-photon model system.

  11. Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

    PubMed

    Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

    2011-08-28

    We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

  12. Theory of thermal conductivity in the disordered electron liquid

    SciTech Connect

    Schwiete, G.; Finkel’stein, A. M.

    2016-03-15

    We study thermal conductivity in the disordered two-dimensional electron liquid in the presence of long-range Coulomb interactions. We describe a microscopic analysis of the problem using the partition function defined on the Keldysh contour as a starting point. We extend the renormalization group (RG) analysis developed for thermal transport in the disordered Fermi liquid and include scattering processes induced by the long-range Coulomb interaction in the sub-temperature energy range. For the thermal conductivity, unlike for the electrical conductivity, these scattering processes yield a logarithmic correction that may compete with the RG corrections. The interest in this correction arises from the fact that it violates the Wiedemann–Franz law. We checked that the sub-temperature correction to the thermal conductivity is not modified either by the inclusion of Fermi liquid interaction amplitudes or as a result of the RG flow. We therefore expect that the answer obtained for this correction is final. We use the theory to describe thermal transport on the metallic side of the metal–insulator transition in Si MOSFETs.

  13. Theory of electronic states and excitations in PPV

    NASA Astrophysics Data System (ADS)

    Brazovskii, S.; Kirova, N.; Bishop, A. R.

    1998-01-01

    We present a consistent theoretical picture for optical properties of phenyl based polymers, especially for the PPV family. The model is based upon an analytical solution for the band structure of PPV oligomers, while invoking the dominant Coulomb corrections for electron-hole interactions. The adjustable parameters are only the common shift for the bands centers of gravity and a dielectric susceptibility at small distances. Our picture gives a clear understanding for the origin of all possible transitions in linear and nonlinear optics. We describe both tightly bound localized excitons and excitons of intermediate range (i.e. of both the Frenkel and Wannier-Mott types). The quantitative description of excitons is obtained from the long range Coulomb interactions, We emphasize where the ring torsion plays a role in the overall energy minimization of the excited state. This article provides theory details for the joint article [S. Brazovskii, N. Kirova, A.R. Bishop, V. Klimov, D. McBranch, N.N. Barashkov, J.P. Ferraris, Opt. Mater. 9 (1998) 472], where a complete picture was outlined.

  14. Implementation of electronic medical records: theory-informed qualitative study.

    PubMed

    Greiver, Michelle; Barnsley, Jan; Glazier, Richard H; Moineddin, Rahim; Harvey, Bart J

    2011-10-01

    To apply the diffusion-of-innovations theory to the examination of factors that are perceived by family physicians as influencing the implementation of electronic medical records (EMRs). Qualitative study with 2 focus groups 18 months after EMR implementation; participants also took part in a concurrent quantitative study examining EMR implementation and preventive services. Toronto, Ont. Twelve community-based family physicians. We employed a semistructured interview guide. The interviews were audiotaped and transcribed verbatim; 2 researchers independently categorized and coded the transcripts and then met to compare and contrast their findings, category mapping, and interpretations. Findings were then mapped to an existing theoretical framework. Multiple barriers to EMR implementation were described. These included lack of relative advantage for many processes, high complexity of the system, low compatibility with physician needs and past experiences, difficulty with adaptation of the EMR to the organization and adaptation of the organization to the EMR, and lack of organizational slack. Positive factors were the presence of a champion and relative advantages for some processes. Early EMR implementation experience is consistent with theoretical concepts associated with implementation of innovations. A problematic implementation process helps to explain, at least in part, the lack of improvement in preventive services in our quantitative results.

  15. Theory of thermal conductivity in the disordered electron liquid

    NASA Astrophysics Data System (ADS)

    Schwiete, G.; Finkel'stein, A. M.

    2016-03-01

    We study thermal conductivity in the disordered two-dimensional electron liquid in the presence of long-range Coulomb interactions. We describe a microscopic analysis of the problem using the partition function defined on the Keldysh contour as a starting point. We extend the renormalization group (RG) analysis developed for thermal transport in the disordered Fermi liquid and include scattering processes induced by the long-range Coulomb interaction in the sub-temperature energy range. For the thermal conductivity, unlike for the electrical conductivity, these scattering processes yield a logarithmic correction that may compete with the RG corrections. The interest in this correction arises from the fact that it violates the Wiedemann-Franz law. We checked that the sub-temperature correction to the thermal conductivity is not modified either by the inclusion of Fermi liquid interaction amplitudes or as a result of the RG flow. We therefore expect that the answer obtained for this correction is final. We use the theory to describe thermal transport on the metallic side of the metal-insulator transition in Si MOSFETs.

  16. Atomic and electronic structure of polar oxide interfaces: Electron microscopy and density functional theory study

    NASA Astrophysics Data System (ADS)

    Lazarov, Vlado

    Polar oxide interfaces are formed when two polar oxide surfaces join. The apparent presence of an electric dipole moment in the repeat unit parallel to the surface/interface closely relate the polar oxide interfaces instability to that of the of polar oxide surfaces. In this thesis, we combined Electron Microscopy and Density Functional Theory to study how the interface polarity affects the atomic and electronic structure of polar oxide interfaces, by using Fe3O4(111)/MgO(111) as a model system. The formation of Fe nanoinclusions found at the interface and within the polar Fe3 O4(111) film is proposed to be new stabilization mechanism for the magnetite film. High-resolution electron microscopy imaging of the interface together with first principle calculations suggest an atomically abrupt substrate-film interface determined with Fe monolayer in octahedral position (FeB). This interface stacking (O/Mg/O/3FeB/O) provides lowest total interface (system) energy and the most effectively screening of the MgO(111) substrate surface polarity. The results of our study suggest that surface polarity could be used as an additional growth parameter in creating novel material structures, such as metals in oxide matrices.

  17. Theory of Auger-electron and appearance-potential spectroscopy for interacting valence-band electrons

    NASA Astrophysics Data System (ADS)

    Nolting, W.; Geipel, G.; Ertl, K.

    1991-12-01

    A theory of Auger-electron spectroscopy (AES) and appearance-potential spectroscopy (APS) is presented for interacting electrons in a nondegenerate energy band, described within the framework of the Hubbard model. Both types of spectroscopy are based on the same two-particle spectral density. A diagrammatic vertex-correction method (Matsubara formalism) is used to express this function in terms of the one-particle spectral density. The latter is approximately determined for arbitrary temperature T, arbitrary coupling strength U/W (U, the intra-atomic Coulomb matrix element; W, the width of the ``free'' Bloch band), and arbitrary band occupations n (0<=n<=2 average number of band electrons per site) by a self-consistent moment method. In weakly coupled systems the electron correlations give rise to certain deformations of the quasiparticle density of states (QDOS) in relation to the Bloch density of states (BDOS), where, however, spontaneous magnetic order is excluded, irrespective of the band filling n. The AE (AP) spectra consist of only one structure a few eV wide (``bandlike'') which is strongly n dependent, but only slightly T dependent, being rather well approximated by a simple self-convolution of the occupied (unoccupied) QDOS. For strongly correlated electrons the Bloch band splits into two quasiparticle subbands. This leads for n<1 to one line in the AE spectrum and three lines in the AP spectrum, and vice versa for n>1. For sufficiently strong correlations U/W additional satellites appear that refer to situations where the two excited quasiparticles (quasiholes) propagate as tightly bound pairs through the lattice without being scattered by other charge carriers. As soon as the satellite splits off from the bandlike part of the spectrum, it takes almost the full spectral weight, conveying the impression of an ``atomiclike'' AE (AP) line shape. The satellite has almost exactly the structure of the free BDOS. If the particle density n as well as the hole

  18. A Short Account of RRKM Theory of Unimolecular Reactions and of Marcus Theory of Electron Transfer in a Historical Perspective

    ERIC Educational Resources Information Center

    Di Giacomo, Francesco

    2015-01-01

    The RRKM Theory of Unimolecular Reactions and Marcus Theory of Electron Transfer are here briefly discussed in a historical perspective. In the final section, after a general discussion on the educational usefulness of teaching chemistry in a historical framework, hints are given on how some characteristics of Marcus' work could be introduced in…

  19. A Short Account of RRKM Theory of Unimolecular Reactions and of Marcus Theory of Electron Transfer in a Historical Perspective

    ERIC Educational Resources Information Center

    Di Giacomo, Francesco

    2015-01-01

    The RRKM Theory of Unimolecular Reactions and Marcus Theory of Electron Transfer are here briefly discussed in a historical perspective. In the final section, after a general discussion on the educational usefulness of teaching chemistry in a historical framework, hints are given on how some characteristics of Marcus' work could be introduced in…

  20. Reflections on the Electron Theory of the Chemical Bond: 1900-1925.

    ERIC Educational Resources Information Center

    Stranges, Anthony N.

    1984-01-01

    Traces the history of the electron theory of the chemical bond. Nineteenth-century ideas on electrical combination, early twentieth-century theories of electrical attraction, and the contribution of G. N. Lewis's shared electron pair are among the topics considered. (JN)

  1. The Contributions of Felix Bloch and W. V. Houston to the Electron Theory of Metals

    ERIC Educational Resources Information Center

    Rorschach, H. E., Jr.

    1970-01-01

    Discusses the contributions of Bloch and Houston to the electron theory of metals. Contains (1) a biographical note on W. V. Houston, (2) a review of the development of the electron theory of metals, and (3) a discussion of gravitationally induced electric fields. Bibliography. (LC)

  2. The Contributions of Felix Bloch and W. V. Houston to the Electron Theory of Metals

    ERIC Educational Resources Information Center

    Rorschach, H. E., Jr.

    1970-01-01

    Discusses the contributions of Bloch and Houston to the electron theory of metals. Contains (1) a biographical note on W. V. Houston, (2) a review of the development of the electron theory of metals, and (3) a discussion of gravitationally induced electric fields. Bibliography. (LC)

  3. Reflections on the Electron Theory of the Chemical Bond: 1900-1925.

    ERIC Educational Resources Information Center

    Stranges, Anthony N.

    1984-01-01

    Traces the history of the electron theory of the chemical bond. Nineteenth-century ideas on electrical combination, early twentieth-century theories of electrical attraction, and the contribution of G. N. Lewis's shared electron pair are among the topics considered. (JN)

  4. Electronic Structure Theory for Radicaloid Systems and Intermolecular Interactions

    NASA Astrophysics Data System (ADS)

    Kurlancheek, Westin

    A radical molecule contains one or more electrons that are unpaired. A radicaloid may be defined as a molecule in which there are that are partially unpaired. As a result, the electronic structure of the radicaloid can be quite complicated for a variety of reasons. For a singlet biradicaloid, the singlet and triplet wavefunction can be quite close energetically which can lead to problems when trying to describe the system with a single determinant. The simplest solution to this problem is to allow the wavefunction to break spin-symmetry in order to get a lower energy. Unfortunately this action can lead to wavefunctions that are no longer eigenfunctions of the < S2> operator. In the second chapter we investigate a distannyne which has a biradicaloid resonance structure. By examining the orbital Hessian, it is discovered that the spin-symmetric solution is a saddle-point in wavefunction space and is structurally different than the spin-polarized solution. We then increase the complexity of the model system and see that the spin-symmetric solution is only a minimum for the exact experimental system and not for a simplified model system in which bulky organic substituents are replaced by simpler phenyl groups. Therefore, the breaking of spin-symmetry is absolutely critical in the small model systems and the full substituents play a non-trivial role. However, the breaking of the spin-symmetry can have consequences for physical quantities when correlated methods are used. At the point of spin polarization or unrestriction the orbital Hessian will have one eigenvalue which is zero. Since the relaxed density matrix in correlated methods like Second-Order Mo ller-Plesset theory (MP2) depend on the inverse of the Hessian, at the unrestriction point this quantity will be undefined. Some unphysical artifacts are identified as a direct consequence of this fact. First, discontinuities in first order molecular properties such as the dipole moment are seen at the geometries

  5. Electronic Information and Applications in Musicology and Music Theory.

    ERIC Educational Resources Information Center

    Duggan, Mary Kay

    1992-01-01

    Describes electronic publishing and information resources in the field of music. Topics addressed include bibliographic citations of books, journal articles, scores, and sound recordings; bibliographic utilities; computer network resources; electronic music applications; tutorial and laboratory projects; interactive multimedia publications; and…

  6. Electronic Information and Applications in Musicology and Music Theory.

    ERIC Educational Resources Information Center

    Duggan, Mary Kay

    1992-01-01

    Describes electronic publishing and information resources in the field of music. Topics addressed include bibliographic citations of books, journal articles, scores, and sound recordings; bibliographic utilities; computer network resources; electronic music applications; tutorial and laboratory projects; interactive multimedia publications; and…

  7. Trapped Electron Instability of Electron Plasma Waves: Vlasov simulations and theory

    NASA Astrophysics Data System (ADS)

    Berger, Richard; Chapman, Thomas; Brunner, Stephan

    2013-10-01

    The growth of sidebands of a large-amplitude electron plasma wave is studied with Vlasov simulations for a range of amplitudes (. 001 < eϕ0 /Te < 1) and wavenumbers (0 . 25 theory. Despite the simplicity of the dispersion relation, growth rates found with the Kruer-Dawson-Sudan model [Kruer et al. PRL 23, 838 (1969)] agree quite well with the numerical results. The most unstable modes with frequency and wavenumber ω , k satisfy the relation, ω - k .vph = +/-ωbe , where vph =ω0 /k0 and ωbe is the bounce frequency of a deeply trapped electron. In 2D simulations, we find that the instability persists and co-exists with the filamentation instability. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the Laboratory Research and Development Program at LLNL under project tracking code 12-ERD.

  8. More many-body perturbation theory for an electron-ion system

    SciTech Connect

    Baker, G.A. Jr.; Johnson, J.D.

    1997-10-01

    From previous finite-temperature, quantum, many-body perturbation theory results for the grand partition function of an electron-ion fluid through order {epsilon}{sup 4}, we compute the electron and ion fugacities in terms of the volume per ion and the temperature to that same order in perturbation theory. From these results we also give the pressure, again to the same order in perturbation theory about the values for the non-interacting fluid.

  9. Using Orem's theory to generate nursing diagnoses for electronic documentation.

    PubMed

    Bliss-Holtz, J

    1996-01-01

    If nursing practice is guided by nursing theory, then decision-making processes should be filtered through the theory in such a way that makes the outcomes of the process both unique and useful to nursing. This article presents a discussion of the formulation of a decision-making process based on Orem's self-care deficit nursing theory that produces specific diagnostic statements about the relationship between individuals' therapeutic self-care demand and their self-care agency.

  10. Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent.

    PubMed

    Chai, Shuo; Wen, Shu-Hao; Huang, Jin-Dou; Han, Ke-Li

    2011-11-30

    Attaching electron-withdrawing substituent to organic conjugated molecules is considered as an effective method to produce n-type and ambipolar transport materials. In this work, we use density functional theory calculations to investigate the electron and hole transport properties of pentacene (PENT) derivatives after substituent and simulate the angular resolution anisotropic mobility for both electron and hole transport. Our results show that adding electron-withdrawing substituents can lower the energy level of lowest unoccupied molecular orbital (LUMO) and increase electron affinity, which are beneficial to the electron injection and ambient stability of the material. Also the LUMO electronic couplings for electron transport in these pentacene derivatives can achieve up to a hundred meV which promises good electron transport mobility, although adding electron-withdrawing groups will introduce the increase of electron transfer reorganization energy. The final results of our angular resolution anisotropic mobility simulations show that the electron mobility of these pentacene derivatives can get to several cm(2) V(-1) s(-1), but it is important to control the orientation of the organic material relative to the device channel to obtain the highest electron mobility. Our investigation provide detailed information to assist in the design of n-type and ambipolar organic electronic materials with high mobility performance. Copyright © 2011 Wiley Periodicals, Inc.

  11. The electronic spectrum of protonated adenine: theory and experiment.

    PubMed

    Marian, Christel; Nolting, Dirk; Weinkauf, Rainer

    2005-09-21

    In this work we present the results of a combined experimental and theoretical study concerned with the question how a proton changes the electronic spectrum and dynamics of adenine. In the experimental part, isolated adenine ions have been formed by electro-spray ionisation, stored, mass-selected and cooled in a Paul trap and dissociated by resonant photoexcitation with ns UV laser pulses. The S(0)-S1 spectrum of protonated adenine recorded by fragment ion detection lies in a similar energy range as the first pipi* transition of neutral 9H-adenine. It shows a flat onset with a broad substructure, indicating a large S(0)-S1 geometry shift and an ultra-short lifetime. In the theoretical part, relative energies of the ground and the excited states of the most important tautomers have been calculated by means of a combined density functional theory and multi-reference configuration interaction approach. Protonation at the nitrogen in position 1 of the neutral 9H-adenine tautomer yields the most stable protonated adenine species, 1H-9H-A+. The 3H-7H-A+ and the 3H-9H-A+ tautomers, formed by protonation of 7H- and 9H-adenine in 3-position, are higher in energy by 162 cm(-1) and 688 cm(-1), respectively. Other tautomers lie at considerably higher energies. Calculated vertical absorption spectra are reported for all investigated tautomers whereas geometry optimisations of excited states have been carried out only for the most interesting ones. The S1 state energies and geometries are found to depend on the protonation site. The theoretical data match best with the experimental onset of the spectrum for the 1H-9H-A+ tautomer although we cannot definitely exclude contributions to the experimental spectrum from the 3H-7H-A+ tautomer at higher energies. The vertical S(0)--> S1 excitation energy is similar to the one in neutral 9H-adenine. As for the neutral adenine, we find a conical intersection of the S1 of protonated adenine with the ground state in an out

  12. Quasiclassical theory of charge transport in disordered interacting electron systems

    NASA Astrophysics Data System (ADS)

    Schwab, P.; Raimondi, R.

    2003-10-01

    We consider the corrections to the Boltzmann theory of electrical transport arising from the Coulomb interaction in disordered conductors. In this article the theory is formulated in terms of quasiclassical Green's functions. We demonstrate that the formalism is equivalent to the conventional diagrammatic technique by deriving the well-known Altshuler-Aronov corrections to the conductivity. Compared to the conventional approach, the quasiclassical theory has the advantage of being closer to the Boltzmann theory, and also allows description of interaction effects in the transport across interfaces, as well as non-equilibrium phenomena in the same theoretical framework. As an example, by applying the Zaitsev boundary conditions which were originally developed for superconductors, we obtain the P(E)-theory of the Coulomb blockade in tunnel junctions. Furthermore we summarize recent results obtained for the non-equilibrium transport in thin films, wires and fully coherent conductors.

  13. Theory and applications of free-electron vortex states

    NASA Astrophysics Data System (ADS)

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

    2017-05-01

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

  14. Theory of electron-plasmon coupling in semiconductors

    NASA Astrophysics Data System (ADS)

    Caruso, Fabio; Giustino, Feliciano

    2016-09-01

    The ability to manipulate plasmons is driving new developments in electronics, optics, sensing, energy, and medicine. Despite the massive momentum of experimental research in this direction, a predictive quantum-mechanical framework for describing electron-plasmon interactions in real materials is still missing. Here, starting from a many-body Green's function approach, we develop an ab initio approach for investigating electron-plasmon coupling in solids. As a first demonstration of this methodology, we show that electron-plasmon scattering is the primary mechanism for the cooling of hot carriers in doped silicon, it is key to explaining measured electron mobilities at high doping, and it leads to a quantum zero-point renormalization of the band gap in agreement with experiment.

  15. Many-body quantum chemistry for the electron gas: convergent perturbative theories.

    PubMed

    Shepherd, James J; Grüneis, Andreas

    2013-05-31

    We investigate the accuracy of a number of wave function based methods at the heart of quantum chemistry for metallic systems. Using the Hartree-Fock wave function as a reference, perturbative (Møller-Plesset) and coupled cluster theories are used to study the uniform electron gas model. Our findings suggest that nonperturbative coupled cluster theories are acceptable for modeling electronic interactions in metals while perturbative coupled cluster theories are not. Using screened interactions, we propose a simple modification to the widely used coupled cluster singles and doubles plus perturbative triples method that lifts the divergent behavior and is shown to give very accurate correlation energies for the homogeneous electron gas.

  16. Perturbative Quantum Analysis and Classical Limit of the Electron Scattering by a Solenoidal Magnetic Field

    SciTech Connect

    Murguia, Gabriela; Moreno, Matias; Torres, Manuel

    2009-04-20

    A well known example in quantum electrodynamics (QED) shows that Coulomb scattering of unpolarized electrons, calculated to lowest order in perturbation theory, yields a results that exactly coincides (in the non-relativistic limit) with the Rutherford formula. We examine an analogous example, the classical and perturbative quantum scattering of an electron by a magnetic field confined in an infinite solenoid of finite radius. The results obtained for the classical and the quantum differential cross sections display marked differences. While this may not be a complete surprise, one should expect to recover the classical expression by applying the classical limit to the quantum result. This turn not to be the case. Surprisingly enough, it is shown that the classical result can not be recuperated even if higher order corrections are included. To recover the classic correspondence of the quantum scattering problem a suitable non-perturbative methodology should be applied.

  17. The Ghost of Electricity: A History of Electron Theory from 1897 to 1987.

    ERIC Educational Resources Information Center

    Adams, S. F.

    1988-01-01

    Discusses the history of electron theory from 1897 to 1987. Includes the works of some physicists, such as Thomson, Lorentz, De Broglie, Bohr, Pauli, Dirac, Feynman, Wheeler, Weinberg, and Salam. (YP)

  18. Designing the Electronic Classroom: Applying Learning Theory and Ergonomic Design Principles.

    ERIC Educational Resources Information Center

    Emmons, Mark; Wilkinson, Frances C.

    2001-01-01

    Applies learning theory and ergonomic principles to the design of effective learning environments for library instruction. Discusses features of electronic classroom ergonomics, including the ergonomics of physical space, environmental factors, and workstations; and includes classroom layouts. (Author/LRW)

  19. The Ghost of Electricity: A History of Electron Theory from 1897 to 1987.

    ERIC Educational Resources Information Center

    Adams, S. F.

    1988-01-01

    Discusses the history of electron theory from 1897 to 1987. Includes the works of some physicists, such as Thomson, Lorentz, De Broglie, Bohr, Pauli, Dirac, Feynman, Wheeler, Weinberg, and Salam. (YP)

  20. Nonequilibrium perturbation theory in Liouville-Fock space for inelastic electron transport.

    PubMed

    Dzhioev, Alan A; Kosov, D S

    2012-06-06

    We use a superoperator representation of the quantum kinetic equation to develop nonequilibrium perturbation theory for an inelastic electron current through a quantum dot. We derive a Lindblad-type kinetic equation for an embedded quantum dot (i.e. a quantum dot connected to Lindblad dissipators through a buffer zone). The kinetic equation is converted to non-Hermitian field theory in Liouville-Fock space. The general nonequilibrium many-body perturbation theory is developed and applied to the quantum dot with electron-vibronic and electron-electron interactions. Our perturbation theory becomes equivalent to a Keldysh nonequilibrium Green's function perturbative treatment provided that the buffer zone is large enough to alleviate the problems associated with approximations of the Lindblad kinetic equation.

  1. Designing the Electronic Classroom: Applying Learning Theory and Ergonomic Design Principles.

    ERIC Educational Resources Information Center

    Emmons, Mark; Wilkinson, Frances C.

    2001-01-01

    Applies learning theory and ergonomic principles to the design of effective learning environments for library instruction. Discusses features of electronic classroom ergonomics, including the ergonomics of physical space, environmental factors, and workstations; and includes classroom layouts. (Author/LRW)

  2. Theory and measurement of the electron cloud effect.

    SciTech Connect

    Harkey, K. C.

    1999-04-29

    Photoelectrons produced through the interaction of synchrotrons radiation and the vacuum chamber walls can be accelerated by a charged particle beam, acquiring sufficient energy to produce secondary electrons (SES) in collisions with the walls. If the secondary-electron yield (SEY) coefficient of the wall material is greater than one, a run-away condition can develop. In addition to the SEY, the degree of amplification depends on the beam intensity and temporal distribution. As the electron cloud builds up along a train of stored bunches, a transverse perturbation of the head bunch can be communicated to trailing bunches in a wakefield-like interaction with the cloud. The electron cloud effect is especially of concern for the high-intensity PEP-II (SLAC) and KEK B-factories and at the Large Hadron Collider (LHC) at CERN. An initiative was undertaken at the Advanced Photon Source (APS) storage ring to characterize the electron cloud in order to provide realistic limits on critical input parameters in the models and improve their predictive capabilities. An intensive research program was undertaken at CERN to address key issues relating to the LHC. After giving an overview, the recent theoretical and experimental results from the APS and the other laboratories will be discussed.

  3. THEORY OF MAGNETIC AND ELECTRONIC PROPERTIES OF SOLIDS.

    DTIC Science & Technology

    The research dealt with Field theory in one spatial dimension; Magnetic semiconductors; and Anomalous (Kondo-type) effects of magnetic impurities in non magnetic metals. A summary of our findings is given as well as a bibliography of 14 scientific publications which have resulted from this work. (Author)

  4. Conformational analysis of cellobiose by electronic structure theories

    USDA-ARS?s Scientific Manuscript database

    Adiabatic phi/psi maps for cellobiose were prepared with B3LYP density functional theory. A mixed basis set was used for minimization, followed with 6-31+G(d) single-point calculations, with and without SMD continuum solvation. Different arrangements of the exocyclic groups (3starting geometries) we...

  5. Ab initio electron propagator theory of molecular wires. I. Formalism.

    PubMed

    Dahnovsky, Yu; Zakrzewski, V G; Kletsov, A; Ortiz, J V

    2005-11-08

    Ab initio electron propagator methodology may be applied to the calculation of electrical current through a molecular wire. A new theoretical approach is developed for the calculation of the retarded and advanced Green functions in terms of the electron propagator matrix for the bridge molecule. The calculation of the current requires integration in a complex half plane for a trace that involves terminal and Green's-function matrices. Because the Green's-function matrices have complex poles represented by matrices, a special scheme is developed to express these "matrix poles" in terms of ordinary poles. An expression for the current is derived for a terminal matrix of arbitrary rank. For a single terminal orbital, the analytical expression for the current is given in terms of pole strengths, poles, and terminal matrix elements of the electron propagator. It is shown that Dyson orbitals with high pole strengths and overlaps with terminal orbitals are most responsible for the conduction of electrical current.

  6. The theory and practice of high resolution scanning electron microscopy

    SciTech Connect

    Joy, D.C. Oak Ridge National Lab., TN )

    1990-01-01

    Recent advances in instrumentation have produced the first commercial examples of what can justifiably be called High Resolution Scanning Electron Microscopes. The key components of such instruments are a cold field emission gun, a small-gap immersion probe-forming lens, and a clean dry-pumped vacuum. The performance of these microscopes is characterized by several major features including a spatial resolution, in secondary electron mode on solid specimens, which can exceed 1nm on a routine basis; an incident probe current density of the order of 10{sup 6} amps/cm{sup 2}; and the ability to maintain these levels of performance over an accelerating voltage range of from 1 to 30keV. This combination of high resolution, high probe current, low contamination and flexible electron-optical conditions provides many new opportunitites for the application of the SEM to materials science, physics, and the life sciences. 27 refs., 14 figs.

  7. Microscopic theory of electron absorption by plasma-facing surfaces

    NASA Astrophysics Data System (ADS)

    Bronold, F. X.; Fehske, H.

    2017-01-01

    We describe a method for calculating the probability with which the wall of a plasma absorbs an electron at low energy. The method, based on an invariant embedding principle, expresses the electron absorption probability as the probability for transmission through the wall’s long-range surface potential times the probability to stay inside the wall despite of internal backscattering. To illustrate the approach we apply it to a SiO2 surface. Besides emission of optical phonons inside the wall we take elastic scattering at imperfections of the plasma-wall interface into account and obtain absorption probabilities significantly less than unity in accordance with available electron-beam scattering data but in disagreement with the widely used perfect absorber model.

  8. Electron-hole spectra created by adsorption on metals from density-functional theory

    NASA Astrophysics Data System (ADS)

    Timmer, M.; Kratzer, P.

    2008-10-01

    Non-adiabaticity in adsorption on metal surfaces gives rise to a number of measurable effects, such as chemicurrents and exo-electron emission. Here we present a quantitative theory of chemicurrents on the basis of ground-state density-functional theory (DFT) calculations of the effective electronic potential and the Kohn-Sham band structure. Excitation probabilities are calculated both for electron-hole pairs and for electrons and holes separately from first-order time-dependent perturbation theory. This is accomplished by evaluating the matrix elements (between Kohn-Sham states) of the rate of change of the effective electronic potential between subsequent (static) DFT calculations. Our approach is related to the theory of electronic friction, but allows for direct access to the excitation spectra. The method is applied to adsorption of atomic hydrogen isotopes on the Al(111) surface. The results are compatible with the available experimental data (for noble metal surfaces); in particular, the observed isotope effect in H versus D adsorption is described by the present theory. Moreover, the results are in qualitative agreement with computationally elaborate calculations of the full dynamics within time-dependent density-functional theory, with the notable exception of effects due to the spin dynamics. Being a perturbational approach, the method proposed here is simple enough to be applied to a wide class of adsorbates and surfaces, while at the same time allowing us to extract system-specific information.

  9. Theory and practice of uncommon molecular electronic configurations.

    PubMed

    Gryn'ova, Ganna; Coote, Michelle L; Corminboeuf, Clemence

    2015-01-01

    The electronic configuration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule's set of orbitals. Organic molecules that have open-shell ground states and interesting physicochemical properties, particularly those influencing their spin alignment, are of immense interest within the up-and-coming field of molecular electronics. In this advanced review, we scrutinize various qualitative rules of orbital occupation and spin alignment, viz., the aufbau principle, Hund's multiplicity rule, and dynamic spin polarization concept, through the prism of quantum mechanics. While such rules hold in selected simple cases, in general the spin state of a system depends on a combination of electronic factors that include Coulomb and Pauli repulsion, nuclear attraction, kinetic energy, orbital relaxation, and static correlation. A number of fascinating chemical systems with spin states that fluctuate between triplet and open-shell singlet, and are responsive to irradiation, pH, and other external stimuli, are highlighted. In addition, we outline a range of organic molecules with intriguing non-aufbau orbital configurations. In such quasi-closed-shell systems, the singly occupied molecular orbital (SOMO) is energetically lower than one or more doubly occupied orbitals. As a result, the SOMO is not affected by electron attachment to or removal from the molecule, and the products of such redox processes are polyradicals. These peculiar species possess attractive conductive and magnetic properties, and a number of them that have already been developed into molecular electronics applications are highlighted in this review. WIREs Comput Mol Sci 2015, 5:440-459. doi: 10.1002/wcms.1233 For further resources related to this article, please visit the WIREs website.

  10. Theory of nuclear excitation by electron capture for heavy ions

    NASA Astrophysics Data System (ADS)

    Pálffy, Adriana; Scheid, Werner; Harman, Zoltán

    2006-01-01

    We investigate the resonant process of nuclear excitation by electron capture (NEEC), in which a continuum electron is captured into a bound state of an ion with the simultaneous excitation of the nucleus. In order to derive the cross section a Feshbach projection operator formalism is introduced. Nuclear states and transitions are described by a nuclear collective model and making use of experimental data. Transition rates and total cross sections for NEEC followed by the radiative decay of the excited nucleus are calculated for various heavy-ion collision systems.

  11. Magnetically insulated theory with both electron and ion flows

    NASA Astrophysics Data System (ADS)

    Wang, Huihui; Meng, Lin; Liu, Dagang; Liu, Laqun; Yang, Chao

    2012-10-01

    Both the ion emission from anode surface and the electron emission from cathode surface may occur in the magnetically insulated transmission line (MITL) with a very high pulsed power and a very large current density. A model for the MITL with both electron and ion flow is developed. In this model, physical quantities (such as space-charge sheath thicknesses and flow currents) in the MITL are theoretically analyzed, and the specific expression for the voltage on the line by the terms of currents is derived. Furthermore, particle-in-cell simulations are carried out to verify the theoretical results.

  12. Magnetically insulated theory with both electron and ion flows

    SciTech Connect

    Wang Huihui; Meng Lin; Liu Dagang; Liu Laqun; Yang Chao

    2012-10-15

    Both the ion emission from anode surface and the electron emission from cathode surface may occur in the magnetically insulated transmission line (MITL) with a very high pulsed power and a very large current density. A model for the MITL with both electron and ion flow is developed. In this model, physical quantities (such as space-charge sheath thicknesses and flow currents) in the MITL are theoretically analyzed, and the specific expression for the voltage on the line by the terms of currents is derived. Furthermore, particle-in-cell simulations are carried out to verify the theoretical results.

  13. Hybrid Theory of Electron-Hydrogenic Systems Elastic Scattering

    NASA Technical Reports Server (NTRS)

    Bhatia, A. K.

    2007-01-01

    Accurate electron-hydrogen and electron-hydrogenic cross sections are required to interpret fusion experiments, laboratory plasma physics and properties of the solar and astrophysical plasmas. We have developed a method in which the short-range and long-range correlations can be included at the same time in the scattering equations. The phase shifts have rigorous lower bounds and the scattering lengths have rigorous upper bounds. The phase shifts in the resonance region can be used to calculate very accurately the resonance parameters.

  14. Getting the Picture: The Role of Metaphors in Teaching Electronics Theory

    ERIC Educational Resources Information Center

    Pitcher, Rod

    2014-01-01

    In this paper, I report my investigation of the use of metaphors in teaching theory in electronic engineering. I give a description of the nature of metaphors, how they are used in teaching the theory and some of the problems that might arise in the process. I investigate how some people react to the metaphors and how others forget the metaphors…

  15. Marcus Theory: Thermodynamics CAN Control the Kinetics of Electron Transfer Reactions

    ERIC Educational Resources Information Center

    Silverstein, Todd P.

    2012-01-01

    Although it is generally true that thermodynamics do not influence kinetics, this is NOT the case for electron transfer reactions in solution. Marcus Theory explains why this is so, using straightforward physical chemical principles such as transition state theory, Arrhenius' Law, and the Franck-Condon Principle. Here the background and…

  16. Getting the Picture: The Role of Metaphors in Teaching Electronics Theory

    ERIC Educational Resources Information Center

    Pitcher, Rod

    2014-01-01

    In this paper, I report my investigation of the use of metaphors in teaching theory in electronic engineering. I give a description of the nature of metaphors, how they are used in teaching the theory and some of the problems that might arise in the process. I investigate how some people react to the metaphors and how others forget the metaphors…

  17. Marcus Theory: Thermodynamics CAN Control the Kinetics of Electron Transfer Reactions

    ERIC Educational Resources Information Center

    Silverstein, Todd P.

    2012-01-01

    Although it is generally true that thermodynamics do not influence kinetics, this is NOT the case for electron transfer reactions in solution. Marcus Theory explains why this is so, using straightforward physical chemical principles such as transition state theory, Arrhenius' Law, and the Franck-Condon Principle. Here the background and…

  18. Theory of Carbon Nanotube (CNT)-Based Electron Field Emitters

    PubMed Central

    Bocharov, Grigory S.; Eletskii, Alexander V.

    2013-01-01

    Theoretical problems arising in connection with development and operation of electron field emitters on the basis of carbon nanotubes are reviewed. The physical aspects of electron field emission that underlie the unique emission properties of carbon nanotubes (CNTs) are considered. Physical effects and phenomena affecting the emission characteristics of CNT cathodes are analyzed. Effects given particular attention include: the electric field amplification near a CNT tip with taking into account the shape of the tip, the deviation from the vertical orientation of nanotubes and electrical field-induced alignment of those; electric field screening by neighboring nanotubes; statistical spread of the parameters of the individual CNTs comprising the cathode; the thermal effects resulting in degradation of nanotubes during emission. Simultaneous consideration of the above-listed effects permitted the development of the optimization procedure for CNT array in terms of the maximum reachable emission current density. In accordance with this procedure, the optimum inter-tube distance in the array depends on the region of the external voltage applied. The phenomenon of self-misalignment of nanotubes in an array has been predicted and analyzed in terms of the recent experiments performed. A mechanism of degradation of CNT-based electron field emitters has been analyzed consisting of the bombardment of the emitters by ions formed as a result of electron impact ionization of the residual gas molecules.

  19. Theory of Carbon Nanotube (CNT)-Based Electron Field Emitters.

    PubMed

    Bocharov, Grigory S; Eletskii, Alexander V

    2013-07-17

    Theoretical problems arising in connection with development and operation of electron field emitters on the basis of carbon nanotubes are reviewed. The physical aspects of electron field emission that underlie the unique emission properties of carbon nanotubes (CNTs) are considered. Physical effects and phenomena affecting the emission characteristics of CNT cathodes are analyzed. Effects given particular attention include: the electric field amplification near a CNT tip with taking into account the shape of the tip, the deviation from the vertical orientation of nanotubes and electrical field-induced alignment of those; electric field screening by neighboring nanotubes; statistical spread of the parameters of the individual CNTs comprising the cathode; the thermal effects resulting in degradation of nanotubes during emission. Simultaneous consideration of the above-listed effects permitted the development of the optimization procedure for CNT array in terms of the maximum reachable emission current density. In accordance with this procedure, the optimum inter-tube distance in the array depends on the region of the external voltage applied. The phenomenon of self-misalignment of nanotubes in an array has been predicted and analyzed in terms of the recent experiments performed. A mechanism of degradation of CNT-based electron field emitters has been analyzed consisting of the bombardment of the emitters by ions formed as a result of electron impact ionization of the residual gas molecules.

  20. Theory of Electron Spectroscopies in Strongly Correlated Semiconductor Quantum Dots

    NASA Astrophysics Data System (ADS)

    Rontani, Massimo

    2006-09-01

    Quantum dots may display fascinating features of strong correlation such as finite-size Wigner crystallization. We here review a few electron spectroscopies and predict that both inelastic light scattering and tunneling imaging experiments are able to capture clear signatures of crystallization.

  1. Theory of Electron Spectroscopies in Strongly Correlated Semiconductor Quantum Dots

    NASA Astrophysics Data System (ADS)

    Rontani, Massimo

    Quantum dots may display fascinating features of strong correlation such as finite-size Wigner crystallization. We here review a few electron spectroscopies and predict that both inelastic light scattering and tunneling imaging experiments are able to capture clear signatures of crystallization.

  2. Conformational analysis of cellobiose by electronic structure theories.

    PubMed

    French, Alfred D; Johnson, Glenn P; Cramer, Christopher J; Csonka, Gábor I

    2012-03-01

    Adiabatic Φ/ψ maps for cellobiose were prepared with B3LYP density functional theory. A mixed basis set was used for minimization, followed with 6-31+G(d) single-point calculations, with and without SMD continuum solvation. Different arrangements of the exocyclic groups (38 starting geometries) were considered for each Φ/ψ point. The vacuum calculations agreed with earlier computational and experimental results on the preferred gas phase conformation (anti-Φ(H), syn-ψ(H)), and the results from the solvated calculations were consistent with the (syn Φ(H)/ψ(H) conformations from condensed phases (crystals or solutions). Results from related studies were compared, and there is substantial dependence on the solvation model as well as arrangements of exocyclic groups. New stabilizing interactions were revealed by Atoms-In-Molecules theory. Published by Elsevier Ltd.

  3. Employability Competencies for Entry Level Occupations in Electronics. Part One: Basic Theory.

    ERIC Educational Resources Information Center

    Werner, Claire

    This syllabus, which is the first of a two-volume set describing the basic competencies needed by entry-level workers in the field of electronics, deals with the basic theories of electricity and electronics. Competencies are organized according to the following skills areas: the meaning of electricity, how electricity works, resistors, Ohm's law,…

  4. Employability Competencies for Entry Level Occupations in Electronics. Part One: Basic Theory.

    ERIC Educational Resources Information Center

    Werner, Claire

    This syllabus, which is the first of a two-volume set describing the basic competencies needed by entry-level workers in the field of electronics, deals with the basic theories of electricity and electronics. Competencies are organized according to the following skills areas: the meaning of electricity, how electricity works, resistors, Ohm's law,…

  5. Amplification of Collective Magnetic Fluctuations in Magnetized Bi-Maxwellian Plasmas for Parallel Wave Vectors. I. Electron-Proton Plasma

    NASA Astrophysics Data System (ADS)

    Vafin, S.; Schlickeiser, R.; Yoon, P. H.

    2016-09-01

    The general electromagnetic fluctuation theory is a powerful tool to analyze the magnetic fluctuation spectrum of a plasma. Recent works utilizing this theory for a magnetized non-relativistic isotropic Maxwellian electron-proton plasma have demonstrated that the equilibrium ratio of | δ B| /{B}0 can be as high as 10-12. This value results from the balance between spontaneous emission of fluctuations and their damping, and it is considerably smaller than the observed value | δ B| /{B}0 in the solar wind at 1 au, where {10}-3≲ | δ B| /{B}0≲ {10}-1. In the present manuscript, we consider an anisotropic bi-Maxwellian distribution function to investigate the effect of plasma instabilities on the magnetic field fluctuations. We demonstrate that these instabilities strongly amplify the magnetic field fluctuations and provide a sufficient mechanism to explain the observed value of | δ B| /{B}0 in the solar wind at 1 au.

  6. Theory of electronic and optical properties of nanostructures

    NASA Astrophysics Data System (ADS)

    Hewageegana, Prabath S.

    "There is plenty of room at the bottom." This bold and prophetic statement from Nobel laureate Richard Feynman back in 1950s at Cal Tech launched the Nano Age and predicted, quite accurately, the explosion in nanoscience and nanotechnology. Now this is a fast developing area in both science and technology. Many think this would bring the greatest technological revolution in the history of mankind. To understand electronic and optical properties of nanostructures, the following problems have been studied. In particular, intensity of mid-infrared light transmitted through a metallic diffraction grating has been theoretically studied. It has been shown that for s-polarized light the enhancement of the transmitted light is much stronger than for p-polarized light. By tuning the parameters of the diffraction grating enhancement can be increased by a few orders of magnitude. The spatial distribution of the transmitted light is highly nonuniform with very sharp peaks, which have the spatial widths about 10 nm. Furthermore, under the ultra fast response in nanostructures, the following two related goals have been proved: (a) the two-photon coherent control allows one to dynamically control electron emission from randomly rough surfaces, which is localized within a few nanometers. (b) the photoelectron emission from metal nanostructures in the strong-field (quasistationary) regime allows coherent control with extremely high contrast, suitable for nanoelectronics applications. To investigate the electron transport properties of two dimensional carbon called graphene, a localization of an electron in a graphene quantum dot with a sharp boundary has been considered. It has been found that if the parameters of the confinement potential satisfy a special condition then the electron can be strongly localized in such quantum dot. Also the energy spectra of an electron in a graphene quantum ring has been analyzed. Furthermore, it has been shown that in a double dot system some

  7. Theory and application of scanning electron acoustic microscopy

    NASA Technical Reports Server (NTRS)

    Cantrell, John H.; Qian, Menglu; Chen, Ruiyi; Yost, William T.

    1992-01-01

    A three-dimensional theoretical model based on the application of the thermal conduction and Navier equations to a chopped electron beam incident on a disk specimen is used to obtain the particle displacement field in the specimen. The results lead to a consideration of the signal generation, spatial resolution, and contrast mechanisms in scanning electron acoustic microscopy (SEAM). The model suggests that the time-variant heat source produced by the beam chopping generates driving source, thermal wave, and acoustic wave displacements simultaneously in the specimen. Evidence of the correctness of the prediction is obtained from the mathematically similar problem of pulsed laser light injection into a tank of water. High speed Schlieren photographs taken following laser injection show the simultaneous evolution of thermal and acoustic waveforms. Examples of contrast reversal, stress-induced contrast, and acoustic zone contrast and resolution with SEAM are presented and explained in terms of the model features.

  8. Electronic structure of polyimide and related monomers: Theory and experiment

    NASA Astrophysics Data System (ADS)

    Kowalczyk, Steven P.; Stafström, Sven; Brédas, J. L.; Salaneck, William R.; Jordan-Sweet, Jean L.

    1990-01-01

    The electronic structure of polymide and several related compounds was investigated theoretically and experimentally. The compounds include pyromellitic dianhydride, oxydianiline, and polyamic acid. Experimental electronic-structure determinations for poly(methyl phenylene oxide) and poly(vinyl methyl ketone) are also reported. The theoretical approach employed valence-effective-Hamiltonian calculations. Photoelectron spectroscopy (x-ray photoelectron spectroscopy, soft-x-ray photoelectron spectroscopy, and ultraviolet photoelectron spectroscopy) was used to experimentally measure the total valence-band density of states (VBDOS) from thin films of the above compounds. The theoretical VBDOS's were cross-section modulated to facilitate comparison with experiment. Very good agreement is found between the theoretical results and the experimental VBDOS's.

  9. Theory and application of scanning electron acoustic microscopy

    NASA Technical Reports Server (NTRS)

    Cantrell, John H.; Qian, Menglu; Chen, Ruiyi; Yost, William T.

    1992-01-01

    A three-dimensional theoretical model based on the application of the thermal conduction and Navier equations to a chopped electron beam incident on a disk specimen is used to obtain the particle displacement field in the specimen. The results lead to a consideration of the signal generation, spatial resolution, and contrast mechanisms in scanning electron acoustic microscopy (SEAM). The model suggests that the time-variant heat source produced by the beam chopping generates driving source, thermal wave, and acoustic wave displacements simultaneously in the specimen. Evidence of the correctness of the prediction is obtained from the mathematically similar problem of pulsed laser light injection into a tank of water. High speed Schlieren photographs taken following laser injection show the simultaneous evolution of thermal and acoustic waveforms. Examples of contrast reversal, stress-induced contrast, and acoustic zone contrast and resolution with SEAM are presented and explained in terms of the model features.

  10. Theory and proposal for a quantum-degenerate electron source

    SciTech Connect

    Zolotorev, Max; Commins, Eugene D.; Sannibale Fernando

    2006-09-11

    We propose a pulsed electron source capable of a 6Dbrightness orders-of-magnitude greater than that of existing sources. Itcould deliver average current up to 0.5 pA and achieve an emittanceapproaching the quantum limit of one Compton wavelength in each spatialdimension. It could be employed to advantage in electron microscopy,inverse photo-emission, precision low-energy scattering experiments, andelectron holography. This source could make possible pump-probeexperiments with Angstrom spatial and sub-picosecond time resolution.Here we describe basic concepts of the source, including analysis of mainissues that must be addressed for its successful construction andoperation. We have begun an experiment to demonstrate its essentialfeatures.

  11. A Lagrangian theory of the classical spinning electron

    NASA Technical Reports Server (NTRS)

    Nash, P. L.

    1984-01-01

    A Lagrangian is defined that governs the dynamics of a classical electron with spin, moving under the influence of electromagnetic forces. The Euler-Lagrange equations associated with this Lagrangian for space-time position x exp-alpha provide a generalization of the Lorentz force law. The remaining Euler-Lagrange equations lead directly to the (generalized) Frenkel (1926)-Thomas (1927)-BMT (1959) equations.

  12. Will Allis Prize Talk: Electron Collisions - Experiment, Theory and Applications

    NASA Astrophysics Data System (ADS)

    Bartschat, Klaus

    2016-05-01

    Electron collisions with atoms, ions, and molecules represent one of the very early topics of quantum mechanics. In spite of the field's maturity, a number of recent developments in detector technology (e.g., the ``reaction microscope'' or the ``magnetic-angle changer'') and the rapid increase in computational resources have resulted in significant progress in the measurement, understanding, and theoretical/computational description of few-body Coulomb problems. Close collaborations between experimentalists and theorists worldwide continue to produce high-quality benchmark data, which allow for thoroughly testing and further developing a variety of theoretical approaches. As a result, it has now become possible to reliably calculate the vast amount of atomic data needed for detailed modelling of the physics and chemistry of planetary atmospheres, the interpretation of astrophysical data, optimizing the energy transport in reactive plasmas, and many other topics - including light-driven processes, in which electrons are produced by continuous or short-pulse ultra-intense electromagnetic radiation. In this talk, I will highlight some of the recent developments that have had a major impact on the field. This will be followed by showcasing examples, in which accurate electron collision data enabled applications in fields beyond traditional AMO physics. Finally, open problems and challenges for the future will be outlined. I am very grateful for fruitful scientific collaborations with many colleagues, and the long-term financial support by the NSF through the Theoretical AMO and Computational Physics programs, as well as supercomputer resources through TeraGrid and XSEDE.

  13. Theories and applications for characterizing electronic coupling factors

    NASA Astrophysics Data System (ADS)

    Hsu, Chao-Ping

    2011-03-01

    The transport of charges and excitation energy are two processes of fundamental importance in many biological and material systems. One of the fundamental parameters in the transport rates is the electronic coupling, which is essentially an off-diagonal Hamiltonian matrix element between the initial and final diabatic states. We have developed ways to define the diabatic states and calculate the coupling factors, including those for electron transfer (ET) and excitation energy transfer (EET). The fundamental method development and applications will be discussed. For characterizing TEET, the Fragment Spin Difference (FSD) was developed and it can be to calculate the TEET coupling over a general class of systems. TEET in bacterial light-harvesting complex LH2 and the peridinin chlorophyll-a protein (PCP) of dinoflagellates were calculated and analyzed. Our results are in good agreement with experimental results and it offers limits to the photoprotection models. Therefore, with the FSD scheme, it is possible to quantify and analyze the electronic couplings in TEET processes in large systems, and to derive insights and limits of theoretical models.

  14. Multislice theory of fast electron scattering incorporating atomic inner-shell ionization.

    PubMed

    Dwyer, C

    2005-09-01

    It is demonstrated how atomic inner-shell ionization can be incorporated into a multislice theory of fast electron scattering. The resulting theory therefore accounts for both inelastic scattering due to inner-shell ionization and dynamical elastic scattering. The theory uses a description of the ionization process based on the angular momentum representation for both the initial and final states of the atomic electron. For energy losses near threshold, only a small number of independent states of the ejected atomic electron need to be considered, reducing demands on computing time, and eliminating the need for tabulated inelastic scattering factors. The theory is used to investigate the influence of the collection aperture size on the spatial origin of the silicon K-shell EELS signal generated by a STEM probe. The validity of a so-called local approximation is also considered.

  15. Signatures of the Dirac electron in the flux dependence of total persistent currents in isolated Aharonov-Bohm rings.

    PubMed

    Cotaescu, I I; Papp, E

    2007-06-20

    This paper deals with the total persistent current at T = 0 produced by the exact energy solution of the Dirac electron moving on isolated 1D Aharonov-Bohm rings. Leading contributions concerning the non-relativistic limit are written down for large values of the electron number. Usual non-relativistic currents get reproduced, but now in terms of a reversed parity of the electron number. Such an 'anomaly' is able to serve as a signature of the Dirac electron referred to above.

  16. Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry.

    PubMed

    Domingo, Luis R

    2016-09-30

    A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a modern rationalisation and to gain insight into molecular mechanisms and reactivity in Organic Chemistry.

  17. Isotope shift in the sulfur electron affinity: Observation and theory

    SciTech Connect

    Carette, Thomas; Scharf, Oliver; Godefroid, Michel; Froese Fischer, Charlotte

    2010-04-15

    The sulfur electron affinities {sup e}A(S) are measured by photodetachment microscopy for the two isotopes {sup 32}S and {sup 34}S (16 752.975 3(41) and 16 752.977 6(85) cm{sup -1}, respectively). The isotope shift in the electron affinity is found to be more probably positive, {sup e}A({sup 34}S)- {sup e}A({sup 32}S) =+0.0023(70) cm{sup -1}, but the uncertainty allows for the possibility that it may be either ''normal''[{sup e}A({sup 34}S) > {sup e}A({sup 32}S)] or ''anomalous''[{sup e}A({sup 34}S) < {sup e}A({sup 32}S)]. The isotope shift is estimated theoretically using elaborate correlation models, monitoring the electron affinity and the mass polarization term expectation value. The theoretical analysis predicts a very large specific mass shift (SMS) that counterbalances the normal mass shift (NMS) and produces an anomalous isotope shift {sup e}A({sup 34}S)- {sup e}A({sup 32}S) =-0.0053(24) cm{sup -1}, field shift corrections included. The total isotope shift can always be written as the sum of the NMS (here +0.0169 cm{sup -1}) and a residual isotope shift (RIS). Since the NMS has nearly no uncertainty, the comparison between experimental and theoretical RIS is more fair. With respective values of -0.0146(70) cm{sup -1} and -0.0222(24) cm{sup -1}, these residual isotope shifts are found to agree within the estimated uncertainties.

  18. The theory of coherent resonance tunneling of interacting electrons

    SciTech Connect

    Elesin, V. F.

    2001-04-15

    Analytical solutions of the Schrödinger equation for a two-barrier structure (resonance-tunnel diode) with open boundary conditions are found within the model of coherent tunneling of interacting electrons. Simple expressions for resonance current are derived which enable one to analyze the current-voltage characteristics, the conditions of emergence of hysteresis, and singularities of the latter depending on the parameters of resonance-tunnel diode. It is demonstrated that the hysteresis is realized if the current exceeds some critical value proportional to the square of resonance level width.

  19. A study of runaway electron confinement and theory of neoclassical MHD turbulence

    SciTech Connect

    Kwon, Oh Jin

    1989-07-01

    This thesis consists of two major studies: a study of runaway electron confinement and a theory of neoclassical MHD turbulence. The aim of the former is to study the structure of internal magnetic turbulence in tokamaks, which is thought by many to be responsible for the heat transport. The aim of the latter is to extend existing theories of MHD turbulence in tokamaks into experimentally relevant low-collisionality regimes. This section contains a theory of neoclassical pressure-gradient-driven turbulence and a theory of neoclassical resistivity-gradient-driven turbulence.

  20. All-electron density functional theory and time-dependent density functional theory with high-order finite elements.

    PubMed

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2009-08-07

    We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite-element bases. Our mesh generation scheme, in which structured atomic meshes are merged to an unstructured molecular mesh, allows a highly nonuniform discretization of the space. Thus it is possible to represent the core and valence states using the same discretization scheme, i.e., no pseudopotentials or similar treatments are required. The nonuniform discretization also allows the use of large simulation cells, and therefore avoids any boundary effects.

  1. The electronic spectrum of phthalazine. Theory and experiment

    NASA Astrophysics Data System (ADS)

    Fischer, Gad; Wormell, Paul

    1995-09-01

    Ab initio configuration interaction-singles (CIS) calculations of the electronic spectra of phthalazine and pyridazine predict two neighbouring singlet ( π ∗, n) states: 1A 2 followed by 1B 1 for phthalazine, and the reverse for pyridazine. A comparison of the 3-21G and 6-31G ∗ basis sets for pyridazine shows that the 3-21G basis set gives satisfactory results, and may be used in CIS calculations for the larger molecule, phthalazine. The lowest-energy π ∗ ← n transition for phthalazine is predicted to be forbidden, in agreement with experiment, but in conflict with most semiempirical calculations. Ab initio calculations are used to predict the vibrational frequencies of phthalazine and phthalazine- d4 at the HF/6-31G ∗ and CIS/3-21G levels for the ground and excited electronic states, respectively. The ground-state calculations for phthalazine are in good agreement with experiment, including the results of several SERS studies. The vapour absorption spectrum of phthalazine is reported for the first time and analysed using ab initio, semiempirical and rotational-contour calculations. The first 6000 cm -1 of the spectrum is assigned to a forbidden π ∗ ← n transition, confirming the findings of crystal-state studies and the CIS/3-21G predictions. The higher-energy regions of this band system show no clear evidence of a second π ∗ ← n transition, despite theoretical predictions and circular-dichroism observations to the contrary.

  2. Electronic structure theory of wide gap dilute magnetic semiconductors

    NASA Astrophysics Data System (ADS)

    Ye, Linhui; Freeman, A. J.

    2007-03-01

    The recent exciting reports that wide gap semiconductors, most notably ZnO, TiO2 and GaN, when doped with transition metal elements, may have Tc's that are higher than room temperature have attracted great interest. When interpreted with care, highly precise first principles FLAPW calculations such as used here, are now providing insights into the nature of their strong ferromagnetism (FM). Here, we present an analysis to the electronic structures of several typical wide gap DMS's and illustrate how first principles calculations can lead to correct predictions of their magnetic properties for both Cr:TiO2 and Mn:GaN. The results demonstrate the importance of defect compensation in the determination of the magnetism. A comparison between Mn:ZnO and Co:ZnO highlights the fundamental difference in their electronic structures which explains why their FM is dependent on carriers of different polarity. Correct predictions of their magnetism are found to be due to the correct treatment of the LDA band gap problem. Finally, we provide semi-quantitative discussions of Co doped TiO2, and illustrate why it is highly non- trivial to fully explain its FM based on first principles calculations. E.Wimmer,H.Krakauer,M.Weinert,A.J.Freeman, PRB 24, 864(1981)

  3. Nonlinear theory of a generic Cerenkov free-electron laser

    SciTech Connect

    Jiang, W.

    1992-01-01

    In this thesis a generic nonlinear model of the slow-wave FEL is presented. Both the single-particle (low beam current density) and collective (high beam current density) operation regimes of the device are studied. In the single-particle regime the maximum efficiency scales roughly as L/[lambda][gamma][sup 4], while the saturation electric field scales approximately as L/[lambda][gamma][sup 3], where [gamma] = 1/[radical](1[minus](v/c)[sup 2]), L is the length of interaction region, and [lambda] is the wavelength. In the collective regime the maximum efficiency scales as [gamma]J1/3 [lambda] 2/3, and the saturation electric field scales as [gamma]J2/3 [lambda]1/3, where J is the current density. These scaling relationships are confirmed by numerical simulation. The transverse motion of the electrons in the presence and absence of a longitudinal magnetic guiding field is also examined and the results suggest that it is possible to operate the device down to moderate beam energy without a guiding field. The basic Cerenkov devices may use either dielectric film or metal grating guide to couple the electron beam with the electromagnetic field. The guiding properties of the film are reviewed and a detailed discussion of the gain of a grating-based FEL operating near the zero-group-velocity point (the [open quote][pi] point[close quote]) of the grating waveguide is included in the appendix.

  4. Theory and simulations of electron vortices generated by magnetic pushing

    SciTech Connect

    Richardson, A. S.; Angus, J. R.; Swanekamp, S. B.; Schumer, J. W.; Ottinger, P. F.

    2013-08-15

    Vortex formation and propagation are observed in kinetic particle-in-cell (PIC) simulations of magnetic pushing in the plasma opening switch. These vortices are studied here within the electron-magnetohydrodynamic (EMHD) approximation using detailed analytical modeling. PIC simulations of these vortices have also been performed. Strong v×B forces in the vortices give rise to significant charge separation, which necessitates the use of the EMHD approximation in which ions are fixed and the electrons are treated as a fluid. A semi-analytic model of the vortex structure is derived, and then used as an initial condition for PIC simulations. Density-gradient-dependent vortex propagation is then examined using a series of PIC simulations. It is found that the vortex propagation speed is proportional to the Hall speed v{sub Hall}≡cB{sub 0}/4πn{sub e}eL{sub n}. When ions are allowed to move, PIC simulations show that the electric field in the vortex can accelerate plasma ions, which leads to dissipation of the vortex. This electric field contributes to the separation of ion species that has been observed to occur in pulsed-power experiments with a plasma-opening switch.

  5. The Impact of Electronic Media Violence: Scientific Theory and Research

    PubMed Central

    Huesmann, L. Rowell

    2009-01-01

    Since the early 1960s research evidence has been accumulating that suggests that exposure to violence in television, movies, video games, cell phones, and on the internet increases the risk of violent behavior on the viewer’s part just as growing up in an environment filled with real violence increases the risk of them behaving violently. In the current review this research evidence is critically assessed, and the psychological theory that explains why exposure to violence has detrimental effects for both the short run and long run is elaborated. Finally, the size of the “media violence effect” is compared with some other well known threats to society to estimate how important a threat it should be considered. PMID:18047947

  6. The impact of electronic media violence: scientific theory and research.

    PubMed

    Huesmann, L Rowell

    2007-12-01

    Since the early 1960s, research evidence has been accumulating that suggests that exposure to violence in television, movies, video games, cell phones, and on the Internet increases the risk of violent behavior on the viewer's part, just as growing up in an environment filled with real violence increases the risk of them behaving violently. In the current review this research evidence is critically assessed and the psychological theory that explains why exposure to violence has detrimental effects for both the short and long-term is elaborated. Finally the size of the "media violence effect" is compared with some other well-known threats to society to estimate how important a threat it should be considered.

  7. On the Non-Pauli Electronic States of Atoms and Molecules

    DTIC Science & Technology

    2012-11-01

    perturbation theories, many-body diagrammatic approaches, and variational methods in the absence of precise prior enforcement of basis-state antisymmetry...Wigner-Weyl approach based on theory of the symmetric group. Using the non- relativistic Hamiltonian operator and spin-orbital product representations...distribution unlimited. The Basic Equations Schrödinger equation: Ĥ(r)Ψ(r) = Ψ(r) ·E Non- relativistic Hamiltonian operator: Ĥ(r) = n∑ i=1 { − h̄ 2 2m ∇2i

  8. Nonadiabatic Evolution of Electronic States by Electron Nuclear Dynamics Theory: Application to Atom-Molecule Scattering Problems.

    NASA Astrophysics Data System (ADS)

    Hagelberg, Frank

    2004-03-01

    In this contribution, we address the problem how to determine accurately the nonadiabatic content of any given dynamic process involving molecular motion. More specifically, we generate a dynamic electronic wave function using Electron Nuclear Dynamics (END) theory^2 and cast this wave function into the language of electronic excitations. This is achieved by adiabatic transport of an electronic basis along the classical nuclear trajectories of the studied molecular system. This basis is chosen as the static UHF molecular ground state determinant of the system in conjunction with all determinants that arise from the ground state by single, double and triple substitutions. Projecting the dynamic wave function into this basis, we arrive at a natural distinction between adiabatic and nonadiabatic components of the motion considered. We will discuss this concept by the examples of various scattering problems, among them the interaction of proton projectiles with methylene targets. ^2E. Deumens et al., Rev. Mod. Phys. 1994, 66, 917.

  9. Mixed Quantum-Classical Dynamics Using Collective Electronic Variables: A Better Alternative to Electronic Friction Theories.

    PubMed

    Ryabinkin, Ilya G; Izmaylov, Artur F

    2017-01-19

    An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely spaced electronic states. We propose a mixed quantum-classical scheme that addresses this challenge by introducing collective electronic variables. These variables are defined through analytic block-diagonalization applied to the time-dependent Hamiltonian matrix governing the electronic dynamics. We compare our scheme with a simplified Ehrenfest approach and with a full-memory electronic friction model on a 1D "adatom + atomic chain" model. Our simulations demonstrate that collective-mode dynamics with only a few (two to three) electronic variables is robust and can describe a variety of situations: from a chemisorbed atom on an insulator to an atom on a metallic surface. Our molecular model also reveals that the friction approach is prone to unpredictable and catastrophic failures.

  10. Quantum Optics Theory of Electronic Noise in Coherent Conductors.

    PubMed

    Grimsmo, Arne L; Qassemi, Farzad; Reulet, Bertrand; Blais, Alexandre

    2016-01-29

    We consider the electromagnetic field generated by a coherent conductor in which electron transport is described quantum mechanically. We obtain an input-output relation linking the quantum current in the conductor to the measured electromagnetic field. This allows us to compute the outcome of measurements on the field in terms of the statistical properties of the current. We moreover show how under ac bias the conductor acts as a tunable medium for the field, allowing for the generation of single- and two-mode squeezing through fermionic reservoir engineering. These results explain the recently observed squeezing using normal tunnel junctions [G. Gasse et al., Phys. Rev. Lett. 111, 136601 (2013); J.-C. Forgues et al., Phys. Rev. Lett. 114, 130403 (2015)].

  11. Breakdown of Traditional Many-Body Theories for Correlated Electrons

    NASA Astrophysics Data System (ADS)

    Gunnarsson, O.; Rohringer, G.; Schäfer, T.; Sangiovanni, G.; Toschi, A.

    2017-08-01

    Starting from the (Hubbard) model of an atom, we demonstrate that the uniqueness of the mapping from the interacting to the noninteracting Green function, G →G0, is strongly violated, by providing numerous explicit examples of different G0 leading to the same physical G . We argue that there are indeed infinitely many such G0, with numerous crossings with the physical solution. We show that this rich functional structure is directly related to the divergence of certain classes of (irreducible vertex) diagrams, with important consequences for traditional many-body physics based on diagrammatic expansions. Physically, we ascribe the onset of these highly nonperturbative manifestations to the progressive suppression of the charge susceptibility induced by the formation of local magnetic moments and/or resonating valence bond (RVB) states in strongly correlated electron systems.

  12. Electron-deuteron scattering in a relativistic theory of hadrons

    SciTech Connect

    Phillips, D.

    1998-11-01

    The author reviews a three-dimensional formalism that provides a systematic way to include relativistic effects including relativistic kinematics, the effects of negative-energy states, and the boosts of the two-body system in calculations of two-body bound-states. He then explains how to construct a conserved current within this relativistic three-dimensional approach. This general theoretical framework is specifically applied to electron-deuteron scattering both in impulse approximation and when the {rho}{pi}{gamma} meson-exchange current is included. The experimentally-measured quantities A, B, and T{sub 20} are calculated over the kinematic range that is probed in Jefferson Lab experiments. The role of both negative-energy states and meson retardation appears to be small in the region of interest.

  13. Topology Zero: Advancing Theory and Experimentation for Power Electronics Education

    NASA Astrophysics Data System (ADS)

    Luchino, Federico

    For decades, power electronics education has been based on the fundamentals of three basic topologies: buck, boost, and buck-boost. This thesis presents the analytical framework for the Topology Zero, a general circuit topology that integrates the basic topologies and provides significant insight into the behaviour of converters. As demonstrated, many topologies are just particular cases of the Topology Zero, an important contribution towards the understanding, integration, and conceptualization of topologies. The investigation includes steady-state, small-signal, and frequency response analysis. The Topology Zero is physically implemented as an educational system. Experimental results are presented to show control applications and power losses analysis using the educational system. The steady-state and dynamic analyses of the Topology Zero provide profuse proof of its suitability as an integrative topology, and of its ability to be indirectly controlled. As well, the implementation of the Topology Zero within an experimentation system is explained and application examples are provided.

  14. Theory of silicon superlattices - Electronic structure and enhanced mobility

    NASA Technical Reports Server (NTRS)

    Moriarty, J. A.; Krishnamurthy, S.

    1983-01-01

    A realistic tight-binding band-structure model of silicon superlattices is formulated and used to study systems of potential applied interest, including periodic layered Si-Si(1-x)Ge(x) heterostructures. The results suggest a possible new mechanism for achieving enhanced transverse carrier mobility in such structures: reduced transverse conductivity effective masses associated with the superlattice band structure. For electrons in 100-line-oriented superlattices, a reduced conductivity mass arises intrinsically from the lower symmetry of the superlattice and its unique effect on the indirect bulk silicon band gap. An order of magnitude estimate of the range of mobility enhancement expected from this mechanism appears to be consistent with preliminary experimental results on Si-Si(1-x)Ge(x) superlattices.

  15. Electronic health services: an introduction to theory and application.

    PubMed

    Khalil, Mounir M; Jones, Ray

    2007-12-01

    Information and communication technologies have made dramatic changes in our lives. Healthcare communities also made use of these technologies. Using computerized medical knowledge, electronic patients' information and telecommunications a lot of applications are now established throughout the world. These include better ways of information management, remote education, telemedicine and public services. Yet, a lot of people don't know about these technologies and their applications. Understanding the concepts and ideologies behind these terms, knowing how they will be implemented, what is it like to use them and what benefit will be gained, are basic knowledge steps approaching these technologies. Difficulties using these services, especially in developing countries should not be neglected or underestimated.

  16. Pair 2-electron reduced density matrix theory using localized orbitals

    NASA Astrophysics Data System (ADS)

    Head-Marsden, Kade; Mazziotti, David A.

    2017-08-01

    Full configuration interaction (FCI) restricted to a pairing space yields size-extensive correlation energies but its cost scales exponentially with molecular size. Restricting the variational two-electron reduced-density-matrix (2-RDM) method to represent the same pairing space yields an accurate lower bound to the pair FCI energy at a mean-field-like computational scaling of O (r3) where r is the number of orbitals. In this paper, we show that localized molecular orbitals can be employed to generate an efficient, approximately size-extensive pair 2-RDM method. The use of localized orbitals eliminates the substantial cost of optimizing iteratively the orbitals defining the pairing space without compromising accuracy. In contrast to the localized orbitals, the use of canonical Hartree-Fock molecular orbitals is shown to be both inaccurate and non-size-extensive. The pair 2-RDM has the flexibility to describe the spectra of one-electron RDM occupation numbers from all quantum states that are invariant to time-reversal symmetry. Applications are made to hydrogen chains and their dissociation, n-acene from naphthalene through octacene, and cadmium telluride 2-, 3-, and 4-unit polymers. For the hydrogen chains, the pair 2-RDM method recovers the majority of the energy obtained from similar calculations that iteratively optimize the orbitals. The localized-orbital pair 2-RDM method with its mean-field-like computational scaling and its ability to describe multi-reference correlation has important applications to a range of strongly correlated phenomena in chemistry and physics.

  17. Imaging correlated wave functions of few-electron quantum dots: Theory and scanning tunneling spectroscopy experimentsa)

    NASA Astrophysics Data System (ADS)

    Rontani, Massimo; Molinari, Elisa; Maruccio, Giuseppe; Janson, Martin; Schramm, Andreas; Meyer, Christian; Matsui, Tomohiro; Heyn, Christian; Hansen, Wolfgang; Wiesendanger, Roland

    2007-04-01

    We show both theoretically and experimentally that scanning tunneling spectroscopy (STS) images of semiconductor quantum dots may display clear signatures of electron-electron correlation. We apply many-body tunneling theory to a realistic model, which fully takes into account correlation effects and dot anisotropy. Comparing measured STS images of freestanding InAs quantum dots with those calculated by the full configuration interaction method, we explain the wave-function sequence in terms of images of one- and two-electron states. The STS map corresponding to double charging is significantly distorted by electron correlation with respect to the noninteracting case.

  18. Electron Cloud Effects in Intense, Ion Beam Linacs Theory and Experimental Planning for HIF

    NASA Astrophysics Data System (ADS)

    Molvik, A. W.; Cohen, R. H.; Lund, S. M.; Bieniosek, F. M.; Lee, E. P.

    2002-05-01

    Heavy-ion accelerators for HIF will operate at high aperture-fill factors with high beam current and long pulses. This will lead to beam ions impacting walls: liberating gas molecules and secondary electrons. Theory and particle-in-cell simulations suggest that electrons, from ionization of residual and desorbed gas and secondary electrons from vacuum walls, will be radially trapped in the approximately 4 kV ion beam potential. Diagnostics are being developed tto measure the energy and flux of electrons and gas evolved from walls, and the net charge and gas density within magnetic quadrupoles, as well as their effect on the ion beam.

  19. The requisite electronic structure theory to describe photoexcited nonadiabatic dynamics: nonadiabatic derivative couplings and diabatic electronic couplings.

    PubMed

    Subotnik, Joseph E; Alguire, Ethan C; Ou, Qi; Landry, Brian R; Fatehi, Shervin

    2015-05-19

    Electronically photoexcited dynamics are complicated because there are so many different relaxation pathways: fluorescence, phosphorescence, radiationless decay, electon transfer, etc. In practice, to model photoexcited systems is a very difficult enterprise, requiring accurate and very efficient tools in both electronic structure theory and nonadiabatic chemical dynamics. Moreover, these theoretical tools are not traditional tools. On the one hand, the electronic structure tools involve couplings between electonic states (rather than typical single state energies and gradients). On the other hand, the dynamics tools involve propagating nuclei on multiple potential energy surfaces (rather than the usual ground state dynamics). In this Account, we review recent developments in electronic structure theory as directly applicable for modeling photoexcited systems. In particular, we focus on how one may evaluate the couplings between two different electronic states. These couplings come in two flavors. If we order states energetically, the resulting adiabatic states are coupled via derivative couplings. Derivative couplings capture how electronic wave functions change as a function of nuclear geometry and can usually be calculated with straightforward tools from analytic gradient theory. One nuance arises, however, in the context of time-dependent density functional theory (TD-DFT): how do we evaluate derivative couplings between TD-DFT excited states (which are tricky, because no wave function is available)? This conundrum was recently solved, and we review the solution below. We also discuss the solution to a second, pesky problem of origin dependence, whereby the derivative couplings do not (strictly) satisfy translation variance, which can lead to a lack of momentum conservation. Apart from adiabatic states, if we order states according to their electronic character, the resulting diabatic states are coupled via electronic or diabatic couplings. The couplings

  20. Theory of low voltage annular beam free-electron lasers

    SciTech Connect

    Blank, M.; Freund, H.P.; Jackson, R.H.

    1995-12-31

    An nonlinear analysis of an annular beam propagating through a cylindrical waveguide in the presence of a helical wiggler and an axial guide field is presented. The analysis is based upon the ARACHNE simulation which is a non-wiggler-averaged slow-time-scale simulation code in which the electromagnetic field is represented as a superposition of the TE and TM modes in a vacuum waveguide, and the beam space-charge waves are represented as a superposition of Gould-Trivelpiece modes. The DC self-electric and self-magnetic fields are also included in the model. ARACHNE has been extensively benchmarked against experiments at MIT and NRL in the past with good agreement, but all of these experiments have dealt with solid electron beams and beam voltages in excess of 200 kV. In seeking to reduce the beam voltage requirements we now consider the effect of operation with an annular beam. One advantage to be obtained by using an annular beam is that, for a fixed beam current, the effect of the DC selffields (i.e., the space-charge depression in beam voltage) will be reduced relative to that of a solid beam. This facilitates beam transport in short period wigglers in which the transverse dimensions are also small. A specific example is under study which makes use of 55 kV/5A electron beam with inner and outer radii of 0.27 cm and 0.33 cm respectively. The wiggler amplitude is 250 G with a period of 0.9 cm. and guide fields up to 3 kG corresponding to Group I trajectories. The waveguide radius is chosen to correspond to grazing incidence for the fundamental mode in Ku-Band (12-18 GHz). Preliminary results indicate that efficiencies upwards of 10% are possible with no wiggler taper. In addition, the energy spread must be held below 0.1%, and the instantaneous bandwidth is found to be greater than 20%.

  1. Inelastic cross-sections and energy loss properties by non-relativistic heavy ions in zirconium dioxide

    NASA Astrophysics Data System (ADS)

    Schofield, Jennifer; Pimblott, Simon M.

    2016-04-01

    A formalism for the inelastic cross-section for electronic collisions of protons and heavier ions in a material is developed based on a quadratic extrapolation of the experimentally based dipole oscillator strength distribution (DOSD) of the material into the energy momentum plane. The approach is tested by calculating various energy loss properties in zirconium dioxide. Mean free path, stopping power and continuous slowing down approximation (csda) range are predicted as a function of ion energy for various incident ions, with the stopping powers compared to experimental data to assess the effectiveness of the methodology. The DOSD is straightforwardly obtained from the experimentally measured energy loss function data below 80 eV and atomic photo-absorption cross-section data above 100 eV. Agreement between the results of the calculation for stopping power and the experimental data is within 10% for all ions when compared for energies greater than the Bragg peak. The discrepancy is larger below the peak due to limitations in the methodology, especially the failure to make corrections for the Barkas and higher order effects and the lack of charge cycling cross-section data.

  2. Time-dependent density functional theory for many-electron systems interacting with cavity photons.

    PubMed

    Tokatly, I V

    2013-06-07

    Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.

  3. Cluster multiple-scattering theory for medium-energy electron diffraction

    NASA Astrophysics Data System (ADS)

    Barton, J. J.; Xu, M.-L.; van Hove, M. A.

    1988-06-01

    A theory of medium-energy (100-5000-eV) electron diffraction (MEED) is developed from a multiple-scattering, curved-wave theory of photoelectron diffraction. It may be called ``near-field expansion in clusters.'' Only selected important scattering events are included and these are computed in times proportional to electron wave number by using a generalized scattering-factor method (conventional low-energy electron-diffraction methods require computations proportional to at least the fourth power of the wave number, while the ``chain'' method for MEED scales as at least the square of the wave number). This removes the most serious barrier to a multiple-scattering analysis for surface-structure determination. A direct summation over atoms and scattering paths is used, avoiding any assumptions of periodicity in the surface structure. The theory allows a clearer understanding of the relationship between diffraction intensities and surface structure than heretofore possible.

  4. Electron Diamagnetic Effect on Axial Force in an Expanding Plasma: Experiments and Theory

    SciTech Connect

    Takahashi, Kazunori; Lafleur, Trevor; Charles, Christine; Alexander, Peter; Boswell, Rod W.

    2011-12-02

    The axial force imparted from a magnetically expanding current-free plasma is directly measured for three different experimental configurations and compared with a two-dimensional fluid theory. The force component solely resulting from the expanding field is directly measured and identified as an axial force produced by the azimuthal current due to an electron diamagnetic drift and the radial component of the magnetic field. The experimentally measured forces are well described by the theory.

  5. Electron diamagnetic effect on axial force in an expanding plasma: experiments and theory.

    PubMed

    Takahashi, Kazunori; Lafleur, Trevor; Charles, Christine; Alexander, Peter; Boswell, Rod W

    2011-12-02

    The axial force imparted from a magnetically expanding current-free plasma is directly measured for three different experimental configurations and compared with a two-dimensional fluid theory. The force component solely resulting from the expanding field is directly measured and identified as an axial force produced by the azimuthal current due to an electron diamagnetic drift and the radial component of the magnetic field. The experimentally measured forces are well described by the theory. © 2011 American Physical Society

  6. On the theory of tunnelling in electron and proton transfer reactions.

    NASA Technical Reports Server (NTRS)

    Sen, R. K.; Bockris, J. O.

    1973-01-01

    The concept of tunnelling in the theory of electron and proton transfer reactions has recently been questioned on the ground that the situation is a nonstationary one. It has been suggested that time-dependent perturbation theory should be applied to obtain the quantum mechanical transition probability. We have done this for a square barrier. The result for most reactions is the same as obtained by the WKB approximation.

  7. Quantum many-body theory for electron spin decoherence in nanoscale nuclear spin baths

    NASA Astrophysics Data System (ADS)

    Yang, Wen; Ma, Wen-Long; Liu, Ren-Bao

    2017-01-01

    Decoherence of electron spins in nanoscale systems is important to quantum technologies such as quantum information processing and magnetometry. It is also an ideal model problem for studying the crossover between quantum and classical phenomena. At low temperatures or in light-element materials where the spin-orbit coupling is weak, the phonon scattering in nanostructures is less important and the fluctuations of nuclear spins become the dominant decoherence mechanism for electron spins. Since the 1950s, semi-classical noise theories have been developed for understanding electron spin decoherence. In spin-based solid-state quantum technologies, the relevant systems are in the nanometer scale and nuclear spin baths are quantum objects which require a quantum description. Recently, quantum pictures have been established to understand the decoherence and quantum many-body theories have been developed to quantitatively describe this phenomenon. Anomalous quantum effects have been predicted and some have been experimentally confirmed. A systematically truncated cluster-correlation expansion theory has been developed to account for the many-body correlations in nanoscale nuclear spin baths that are built up during electron spin decoherence. The theory has successfully predicted and explained a number of experimental results in a wide range of physical systems. In this review, we will cover this recent progress. The limitations of the present quantum many-body theories and possible directions for future development will also be discussed.

  8. Quantum many-body theory for electron spin decoherence in nanoscale nuclear spin baths.

    PubMed

    Yang, Wen; Ma, Wen-Long; Liu, Ren-Bao

    2017-01-01

    Decoherence of electron spins in nanoscale systems is important to quantum technologies such as quantum information processing and magnetometry. It is also an ideal model problem for studying the crossover between quantum and classical phenomena. At low temperatures or in light-element materials where the spin-orbit coupling is weak, the phonon scattering in nanostructures is less important and the fluctuations of nuclear spins become the dominant decoherence mechanism for electron spins. Since the 1950s, semi-classical noise theories have been developed for understanding electron spin decoherence. In spin-based solid-state quantum technologies, the relevant systems are in the nanometer scale and nuclear spin baths are quantum objects which require a quantum description. Recently, quantum pictures have been established to understand the decoherence and quantum many-body theories have been developed to quantitatively describe this phenomenon. Anomalous quantum effects have been predicted and some have been experimentally confirmed. A systematically truncated cluster-correlation expansion theory has been developed to account for the many-body correlations in nanoscale nuclear spin baths that are built up during electron spin decoherence. The theory has successfully predicted and explained a number of experimental results in a wide range of physical systems. In this review, we will cover this recent progress. The limitations of the present quantum many-body theories and possible directions for future development will also be discussed.

  9. X-ray spectra from magnetar candidates - I. Monte Carlo simulations in the non-relativistic regime

    NASA Astrophysics Data System (ADS)

    Nobili, L.; Turolla, R.; Zane, S.

    2008-05-01

    The anomalous X-ray pulsars (AXPs) and soft γ-repeaters (SGRs) are peculiar high-energy sources believed to host a magnetar, an ultramagnetized neutron star with surface magnetic field in the petagauss range. Their persistent, soft X-ray emission exhibits a two component spectrum, usually modelled by the superposition of a blackbody and a power-law tail. It has been suggested that the ~1-10 keV spectrum of AXPs/SGRs forms as the thermal photons emitted by the cooling star surface traverse the magnetosphere. Magnetar magnetospheres are, in fact, likely different from those of ordinary radio pulsars, since the external magnetic field may acquire a toroidal component as a consequence of the deformation of the star crust induced by the superstrong interior field. In a twisted magnetosphere, the supporting currents can provide a large optical depth to resonant cyclotron scattering. The thermal spectrum emitted by the star surface will be then distorted because primary photons gain energy in the repeated scatterings with the flowing charges, and this may provide a natural explanation for the observed spectra. In this paper we present 3D Monte Carlo simulations of photon propagation in a twisted magnetosphere. Our model is based on a simplified treatment of the charge carrier velocity distribution which however accounts for the particle collective motion, in addition to the thermal one. The present treatment is restricted to conservative (Thomson) scattering in the electron rest frame. The code, none the less, is completely general and inclusion of the relativistic quantum electrodynamical resonant cross-section, which is required in the modelling of the hard (~20-200 keV) spectral tails observed in the magnetar candidates, is under way. The properties of emerging spectra have been assessed under different conditions, by exploring the model parameter space, including effects arising from the viewing geometry. Monte Carlo runs have been collected into a spectral archive

  10. Relativistic light-shift theory of few-electron systems: Heliumlike highly charged ions

    NASA Astrophysics Data System (ADS)

    Postavaru, O.; Scafes, A. C.

    2017-09-01

    The light-shift theory of many-electron systems in a laser field is described using the projection operators technique. In heavy ions, the electrons are tightly bound by the Coulomb potential of the nucleus, which prohibits ionization even by strong lasers. However, interaction with the monofrequent laser field leads to dynamic shifts of the electronic energy levels, and the process is treated by second-order time-dependent perturbation theory. In order to treat heliumlike systems, one decomposes the corresponding matrix elements into hydrogenlike matrix elements using the independent particle model. We are applying a fully relativistic description of the electronic states by means of the Dirac equation. Our formalism goes beyond the Stark long-wavelength dipole approximation and takes into account nondipole effects of retardation and interaction with the magnetic field components of the laser beam.

  11. Theory for the anomalous electron transport in Hall effect thrusters. II. Kinetic model

    NASA Astrophysics Data System (ADS)

    Lafleur, T.; Baalrud, S. D.; Chabert, P.

    2016-05-01

    In Paper I [T. Lafleur et al., Phys. Plasmas 23, 053502 (2016)], we demonstrated (using particle-in-cell simulations) the definite correlation between an anomalously high cross-field electron transport in Hall effect thrusters (HETs), and the presence of azimuthal electrostatic instabilities leading to enhanced electron scattering. Here, we present a kinetic theory that predicts the enhanced scattering rate and provides an electron cross-field mobility that is in good agreement with experiment. The large azimuthal electron drift velocity in HETs drives a strong instability that quickly saturates due to a combination of ion-wave trapping and wave-convection, leading to an enhanced mobility many orders of magnitude larger than that expected from classical diffusion theory. In addition to the magnetic field strength, B0, this enhanced mobility is a strong function of the plasma properties (such as the plasma density) and therefore does not, in general, follow simple 1 /B02 or 1 /B0 scaling laws.

  12. Three-dimensional theory of the Smith-Purcell free-electron laser

    NASA Astrophysics Data System (ADS)

    Jarvis, Jonathan; Andrews, Heather

    2007-11-01

    We present an analytic theory for the operation of a Smith-Purcell free-electron laser (SPFEL) that includes transverse diffraction of the optical beam. For the case of an infinitely wide electron beam, this theory agrees with previous two-dimensional analyses. When the electron beam is narrow compared to the mode, the gain (amplifier regime) is substantially reduced by diffraction, while its dependence on the beam current is increased due to gain guiding. A 5/2-power dispersion relation replaces the conventional cubic dispersion relation. The number and location of the physically allowed roots depends on the electron-beam energy. For low beam energies, an estimate of the start current (oscillator regime) of the device is obtained by satisfying the appropriate boundary conditions on the beam axis.

  13. Quantum Electronic Stress: Density-Functional-Theory Formulation and Physical Manifestation

    NASA Astrophysics Data System (ADS)

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

    2012-08-01

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

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

    PubMed

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

    2012-08-03

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

  15. Proton radius from electron-proton scattering and chiral perturbation theory

    NASA Astrophysics Data System (ADS)

    Horbatsch, Marko; Hessels, Eric A.; Pineda, Antonio

    2017-03-01

    We determine the root-mean-square proton charge radius, Rp, from a fit to low-Q2 electron-proton elastic-scattering cross-section data with the higher moments fixed (within uncertainties) to the values predicted by chiral perturbation theory. We obtain Rp=0.855 (11 ) fm. This number falls between the value obtained from muonic hydrogen analyses and the CODATA value (based upon atomic hydrogen spectroscopy and electron-proton scattering determinations).

  16. Collisional modification to the exospheric theory of solar wind halo electron pitch angle distributions

    SciTech Connect

    Lemons, D.S.; Feldman, W.C.

    1983-09-01

    A theoretical model of suprathermal halo or strahl solar wind electrons, including both binary collisions and conservative force fields, is proposed. From this model we derive the collisionally modified electron pitch angle distribution and compare it with relevant measurements made in the solar wind at 1 AU by using the Los Alamos IMP 8 plasma analyzer. Although the collisionally modified distribution is more isotropic than that predicted by simple exospheric theory, it is not isotropic enough to describe the measurements.

  17. Low-rank factorization of electron integral tensors and its application in electronic structure theory

    NASA Astrophysics Data System (ADS)

    Peng, Bo; Kowalski, Karol

    2017-03-01

    In this letter, we apply reverse Cuthill-McKee (RCM) algorithm to transform two-electron integral tensors to their block diagonal forms. By further applying Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates low-rank factorizations of high-dimensional tensor contractions in post-Hartree-Fock calculations. Here, we discuss the second-order Møller-Plesset (MP2) method and the linear coupled-cluster model with doubles (L-CCD) as examples to demonstrate the efficiency of this technique in representing the two-electron integrals in a compact form.

  18. Low-rank factorization of electron integral tensors and its application in electronic structure theory

    DOE PAGES

    Peng, Bo; Kowalski, Karol

    2017-01-25

    In this paper, we apply reverse Cuthill-McKee (RCM) algorithm to transform two-electron integral tensors to their block diagonal forms. By further applying Cholesky decomposition (CD) on each of the diagonal blocks, we are able to represent the high-dimensional two-electron integral tensors in terms of permutation matrices and low-rank Cholesky vectors. This representation facilitates low-rank factorizations of high-dimensional tensor contractions in post-Hartree-Fock calculations. Finally, we discuss the second-order Møller-Plesset (MP2) method and the linear coupled-cluster model with doubles (L-CCD) as examples to demonstrate the efficiency of this technique in representing the two-electron integrals in a compact form.

  19. 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.

  20. Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory.

    PubMed

    Peach, Michael J G; Teale, Andrew M; Helgaker, Trygve; Tozer, David J

    2015-11-10

    Plots of electronic energy vs electron number, determined using approximate density functional theory (DFT) and Hartree-Fock theory, are typically piecewise convex and piecewise concave, respectively. The curves also commonly exhibit a minimum and maximum, respectively, in the neutral → anion segment, which lead to positive DFT anion HOMO energies and positive Hartree-Fock neutral LUMO energies. These minima/maxima are a consequence of using basis sets that are local to the system, preventing fractional electron loss. Ground-state curves are presented that illustrate the idealized behavior that would occur if the basis set were to be modified to enable fractional electron loss without changing the description in the vicinity of the system. The key feature is that the energy cannot increase when the electron number increases, so the slope cannot be anywhere positive, meaning frontier orbital energies cannot be positive. For the convex (DFT) case, the idealized curve is flat beyond a critical electron number such that any additional fraction of an electron added to the system is unbound. The anion HOMO energy is zero. For the concave (Hartree-Fock) case, the idealized curve is flat up to some critical electron number, beyond which it curves down to the anion energy. A minimum fraction of an electron is required before any binding occurs, but beyond that, the full fraction abruptly binds. The neutral LUMO energy is zero. Approximate DFT and Hartree-Fock results are presented for the F → F(-) segment, and results approaching the idealized behavior are recovered for highly diffuse basis sets. It is noted that if a DFT calculation using a highly diffuse basis set yields a negative LUMO energy then a fraction of an electron must bind and the electron affinity must be positive, irrespective of whether an electron binds experimentally. This is illustrated by calculations on Ne → Ne(-).

  1. Theory of Light-Induced Drift of Electrons in Coupled Quantum Wells

    DTIC Science & Technology

    1992-07-01

    AD-A253 609 OFFICE OF NAVAL RESEARCH Grant N00014-90-J- 1193 TECHNICAL REPORT No. 89 Theory of Light-Induced Drift of Electrons in Coupled Quantum...AGENCY USE ONLY (Lepave &as*) 12. REPORT DATE 3. REPORT TYPE AND DATES COVERED I July 1992 IInterim 4. TITLE AND SUBTITLE S. FUNDING NUMNERS Theory of...CODE Approved for public release; distribution unlimited I 13. ABSTRACT (Maximum,,OO woins) A theory of the new effect of light-induced drift (LID) in

  2. A tensor formulation of many-electron theory in a nonorthogonal single-particle basis

    SciTech Connect

    Head-Gordon, M.; Maslen, P.E.; White, C.A.

    1998-01-01

    We apply tensor methods to formulate theories of electron correlation in nonorthogonal basis sets. The resulting equations are manifestly invariant to nonorthogonal basis transformations, between functions spanning either the occupied or virtual subspaces of the one-particle Hilbert space. The tensor approach is readily employed in either first or second quantization. As examples, second-order Mo/ller{endash}Plesset perturbation theory, and coupled cluster theory with single and double substitutions, including noniterative triples, are recast using the tensor formalism. This gives equations which are invariant to larger classes of transformations than existing expressions. Procedures for truncating these equations are discussed. {copyright} {ital 1998 American Institute of Physics.}

  3. Pitch angle scattering of relativistic electrons from stationary magnetic waves: Continuous Markov process and quasilinear theory

    SciTech Connect

    Lemons, Don S.

    2012-01-15

    We develop a Markov process theory of charged particle scattering from stationary, transverse, magnetic waves. We examine approximations that lead to quasilinear theory, in particular the resonant diffusion approximation. We find that, when appropriate, the resonant diffusion approximation simplifies the result of the weak turbulence approximation without significant further restricting the regime of applicability. We also explore a theory generated by expanding drift and diffusion rates in terms of a presumed small correlation time. This small correlation time expansion leads to results valid for relatively small pitch angle and large wave energy density - a regime that may govern pitch angle scattering of high-energy electrons into the geomagnetic loss cone.

  4. Numerical Detector Theory for the Longitudinal Momentum Distribution of the Electron in Strong Field Ionization.

    PubMed

    Tian, Justin; Wang, Xu; Eberly, J H

    2017-05-26

    The lack of analytical solutions for the exit momentum in the laser-driven tunneling theory is a well-recognized problem in strong field physics. Theoretical studies of electron momentum distributions in the neighborhood of the tunneling exit depend heavily on ad hoc assumptions. In this Letter, we apply a new numerical method to study the exiting electron's longitudinal momentum distribution under intense short-pulse laser excitation. We present the first realizations of the dynamic behavior of an electron near the so-called tunneling exit region without adopting a tunneling approximation.

  5. Variational Geminal-augmented Multireference Self-consistent Field Theory: Two-electron Systems

    SciTech Connect

    Varganov, Sergey

    2010-06-18

    We introduce a geminal-augmented multiconfigurational self-consistent field method for describing electron correlation effects. The approach is based on variational optimization of a MCSCF-type wave function augmented by a single geminal. This wave function is able to account for some dynamic correlation without explicit excitations to virtual molecular orbitals. Test calculations on two-electron systems demonstrate the ability of the proposed method to describe ionic and covalent electronic states in a balanced way, i.e., including the effects of both static and dynamic correlation simultaneously. Extension of the theory to larger systems will potentially provide an alternative to standard multireference methods.

  6. Electronic and structural investigation of buckled antimonene using density functional theory calculation

    NASA Astrophysics Data System (ADS)

    Khan, Md Shahzad; Ratn, Rahul; Srivastava, Anurag

    2017-07-01

    Electronic and structural analysis of buckled antimonene has been performed using density functional theory-based ab-initio approach. Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon dispersion along the high symmetry point of the Brillouin zone does not signify any soft mode. Electronic indirect band gap of 1.61 eV is observed for the single-layer antimonene. However, the occurrence of bilayered quasi-2D sheet consequent to metallic behaviour is due to significant electronic charge dispersion between interlayer region.

  7. 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.

  8. Theory of Bound-Electron g Factor in Highly Charged Ions

    SciTech Connect

    Shabaev, V. M.; Glazov, D. A.; Plunien, G.; Volotka, A. V.

    2015-09-15

    The paper presents the current status of the theory of bound-electron g factor in highly charged ions. The calculations of the relativistic, quantum electrodynamics (QED), nuclear recoil, nuclear structure, and interelectronic-interaction corrections to the g factor are reviewed. Special attention is paid to tests of QED effects at strong coupling regime and determinations of the fundamental constants.

  9. Electronic and Redox Properties of Stacked-Ring Silicon Phthalocyanines from Molecular Orbital Theory.

    DTIC Science & Technology

    1984-10-19

    a molecular orbital approximation to the electron delocalization energy.1 8 The ASED theory is derived from the Hellmann- Feynman formula for...34 . . 4.•" " ., .7% . r .- - - . , .-. - . . _ .-.- :.- .- . v ._ . _ . " - . ’ " _ _ 12. Wheeler , B. L.; Nagasubramanian, G.; Bard, A. J

  10. Electronic Mail and the Development of Debate Theory: A Case Study of the Tabula Rasa Paradigm.

    ERIC Educational Resources Information Center

    Crawford, C. B.; Krug, Liza

    This paper focuses on the role that electronic mail, specifically CEDA-L (the Cross Examination Debate Association listserv) and NDT-L (National Debate Tournament listserv), play in the development of debate theory. The tabula rasa paradigm is chosen as the case study. Through a rhetorical analysis of the postings regarding tabula rasa and limited…

  11. Electronic Mail and the Development of Debate Theory: A Case Study of the Tabula Rasa Paradigm.

    ERIC Educational Resources Information Center

    Crawford, C. B.; Krug, Liza

    This paper focuses on the role that electronic mail, specifically CEDA-L (the Cross Examination Debate Association listserv) and NDT-L (National Debate Tournament listserv), play in the development of debate theory. The tabula rasa paradigm is chosen as the case study. Through a rhetorical analysis of the postings regarding tabula rasa and limited…

  12. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.

    PubMed

    Coriani, Sonia; Høst, Stinne; Jansík, Branislav; Thøgersen, Lea; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen; Pawłowski, Filip; Helgaker, Trygve; Sałek, Paweł

    2007-04-21

    A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories for the calculation of frequency-dependent molecular response properties and excitation energies is presented, based on a nonredundant exponential parametrization of the one-electron density matrix in the atomic-orbital basis, avoiding the use of canonical orbitals. The response equations are solved iteratively, by an atomic-orbital subspace method equivalent to that of molecular-orbital theory. Important features of the subspace method are the use of paired trial vectors (to preserve the algebraic structure of the response equations), a nondiagonal preconditioner (for rapid convergence), and the generation of good initial guesses (for robust solution). As a result, the performance of the iterative method is the same as in canonical molecular-orbital theory, with five to ten iterations needed for convergence. As in traditional direct Hartree-Fock and Kohn-Sham theories, the calculations are dominated by the construction of the effective Fock/Kohn-Sham matrix, once in each iteration. Linear complexity is achieved by using sparse-matrix algebra, as illustrated in calculations of excitation energies and frequency-dependent polarizabilities of polyalanine peptides containing up to 1400 atoms.

  13. Theory of electron-vibration coupling in the electron transport of molecular bridges

    NASA Astrophysics Data System (ADS)

    Tsukada, Masaru; Mitsutake, Kunihiro

    2006-03-01

    Electron transport through molecules connecting nano-electrodes is the key issue for molecular devices. The competition and coexistence of the coherent and dissipative transport are unresolved issue, in spite of its importance. In this work, this problem is investigated by a novel theoretical approach of an ab initio molecular orbital model with combining polaron effect. When carriers are injected into molecules from electrodes, the structure of the molecule changes, which leads the coupling term of the electron/hole and the molecular vibration. The model Hamiltonian for the thiophene oligomer is solved by a variational approach, and a mixed states of dressed polaron with molecular orbital states mediated by the phonon cloud is found. The former and latter are predominant for small or large transfer integral, respectively. The excited states can be calculated in the same framework as the ground state. The overall carrier transport properties can be analyzed by solving the master equation with the transition rate estimated by the golden rule including the phonon degrees of freedom. In this theoretical approach, the coherent and dissipative electron transport through molecular bridges can be described in a uniform systematic way.

  14. All-electron density functional theory calculations of the zero-pressure properties of plutonium dioxide

    NASA Astrophysics Data System (ADS)

    Boettger, Jonathan C.; Ray, Asok K.

    2000-07-01

    The fluorite structure light-actinide dioxides, uranium dioxide and plutonium dioxide, are both known to be prototypical Mott-Hubbard insulators, with band gaps produced by strong Coulomb correlation effects that are not adequately accounted for in traditional density functional theory (DFT) calculations. Indeed, DFT electronic structure calculations for these two actinide dioxides have been shown to incorrectly predict metallic behavior. The highly-correlated electron effects exhibited by the actinide dioxides, combined with the large relativistic effects (including spin-orbit coupling) expected for any actinide compound, provide an extreme challenge for electronic structure theorists. For this reason, few fully-self-consistent DFT calculations have been carried out for the actinide dioxides, in general, and only one for plutonium dioxide. In that calculation, the troublesome 5f electrons were treated as core electrons, and spin-orbit coupling was ignored.

  15. Time-dependent density-functional theory method in the electron nuclear dynamics framework

    NASA Astrophysics Data System (ADS)

    Ajith Perera, S.; McLaurin, Patrick M.; Grimes, Thomas V.; Morales, Jorge A.

    2010-08-01

    A time-dependent density-functional theory (DFT) dynamics method in the electron nuclear dynamics (END) framework is presented. This time-dependent variational method treats simultaneously the nuclei and electrons of a system without utilizing predetermined potential energy surfaces. Like the simplest-level END, this method adopts a classical-mechanics description for the nuclei and a Thouless single-determinantal representation for the electrons. However, the electronic description is now expressed in a Kohn-Sham DFT form that provides electron correlation effects absent in the simplest-level END. Current implementation of this method employs the adiabatic approximation in the exchange-correlation action and potential. Simulations of molecular vibrations and proton-molecule reactions attest to the accuracy of the present method.

  16. Ab initio downfolding for electron-phonon-coupled systems: Constrained density-functional perturbation theory

    NASA Astrophysics Data System (ADS)

    Nomura, Yusuke; Arita, Ryotaro

    2015-12-01

    We formulate an ab initio downfolding scheme for electron-phonon-coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy electrons, to construct a realistic Hamiltonian consisting of low-energy electron and phonon degrees of freedom. We show that our scheme can be implemented by slightly modifying the density functional-perturbation theory (DFPT), which is one of the standard methods for calculating phonon properties from first principles. Our scheme, which we call the constrained DFPT, can be applied to various phonon-related problems, such as superconductivity, electron and thermal transport, thermoelectricity, piezoelectricity, dielectricity, and multiferroicity. We believe that the constrained DFPT provides a firm basis for the understanding of the role of phonons in strongly correlated materials. Here, we apply the scheme to fullerene superconductors and discuss how the realistic low-energy Hamiltonian is constructed.

  17. Spin-entanglement between two freely propagating electrons: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Vasilyev, D.; Schumann, F. O.; Giebels, F.; Gollisch, H.; Kirschner, J.; Feder, R.

    2017-03-01

    Theory predicts that electron pairs, which are emitted from a crystalline surface upon impact of spin-polarized low-energy electrons, can be spin-entangled. We quantify this entanglement by the von Neumann entropy, which we show to be closely related to the spin polarization of the emitted electrons. Measurement of the spin polarization therefore facilitates an experimental study of the entanglement. As target we used a Cu(111) surface, which exhibits an electronic surface state giving rise to a high pair emission intensity. Experimental spin polarization spectra for several orientations of the reaction plane broadly agree with their theoretical counterparts. They are consistent with spin entanglement of the electron pair at a macroscopic distance.

  18. Electronic structure of strongly correlated materials: from one-particle to many-body theory

    NASA Astrophysics Data System (ADS)

    Nilsson, F.; Aryasetiawan, F.

    2017-03-01

    One of the great challenges of modern condensed matter theory is to develop reliable and practical methods for describing the electronic structure of strongly correlated materials fully from first principles. It has been known for a long time that the widely used Kohn–Sham density functional theory within the local density approximation (LDA) often fails for these systems. This paper describes the theoretical development of including electron correlations beyond the LDA with emphasis on ab initio methods, starting from the highly successful LDA+U and the many-body Green’s function-based GW method to the state-of-the-art combination of dynamical mean-field theory and GW. Apart from reviewing the development so far we also present some previously unpublished results.

  19. Electron Correlation in 4-Component Relativistic Calculations

    NASA Technical Reports Server (NTRS)

    Visscher, Luuk; Arnold, James O. (Technical Monitor)

    1994-01-01

    The full 4-component Dirac-Coulomb equation can nowadays be used in molecular calculations, The first step in solving this relativistic many-electron equation usually consists of solving the closed or open-shell Diarc-Fock equations. Like in non-relativistic calculations the outcome does not account for the effects of electron correlation. This can in principle be remedied by developing relativistic variants of electron correlation methods like Configuration Interaction or Coupled Cluster. In this talk the differences and similarities of such relativistic approaches as compared to non-relativistic methods will be reviewed. Results of Configuration Interaction calculations on the PtH molecule and on the MeF(sub 6, sup 2-) (Me= Co, Rh, Ir) complexes will be presented to give an impression of the kind of results that currently can be obtained.

  20. Electron Correlation in 4-Component Relativistic Calculations

    NASA Technical Reports Server (NTRS)

    Visscher, Luuk; Arnold, James O. (Technical Monitor)

    1994-01-01

    The full 4-component Dirac-Coulomb equation can nowadays be used in molecular calculations, The first step in solving this relativistic many-electron equation usually consists of solving the closed or open-shell Diarc-Fock equations. Like in non-relativistic calculations the outcome does not account for the effects of electron correlation. This can in principle be remedied by developing relativistic variants of electron correlation methods like Configuration Interaction or Coupled Cluster. In this talk the differences and similarities of such relativistic approaches as compared to non-relativistic methods will be reviewed. Results of Configuration Interaction calculations on the PtH molecule and on the MeF(sub 6, sup 2-) (Me= Co, Rh, Ir) complexes will be presented to give an impression of the kind of results that currently can be obtained.

  1. Electronic excitations of bulk LiCl from many-body perturbation theory.

    PubMed

    Jiang, Yun-Feng; Wang, Neng-Ping; Rohlfing, Michael

    2013-12-07

    We present the quasiparticle band structure and the optical excitation spectrum of bulk LiCl, using many-body perturbation theory. Density-functional theory is used to calculate the ground-state geometry of the system. The quasiparticle band structure is calculated within the GW approximation. Taking the electron-hole interaction into consideration, electron-hole pair states and optical excitations are obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function. The calculated band gap is 9.5 eV, which is in good agreement with the experimental result of 9.4 eV. And the calculated optical absorption spectrum, which contains an exciton peak at 8.8 eV and a resonant-exciton peak at 9.8 eV, is also in good agreement with experimental data.

  2. Electronic excitations of LiI within many-body perturbation theory

    NASA Astrophysics Data System (ADS)

    Gao, Yan-Min; Jiang, Yun-Feng; Wang, Neng-Ping

    2014-08-01

    We report the calculated quasiparticle band structure and optical absorption spectrum of LiI, using many-body perturbation theory. Density-functional theory within local density approximation is used to calculate the ground-state properties of the system. The quasiparticle band structure is evaluated within the GW approximation. Taking the electron-hole interaction into account, electron-hole pair states and optical excitations are derived from the solution of the Bethe-Salpeter equation for the electron-hole two-particle Green function. The band gap is estimated within the GW approximation as 6.3 eV, which is in good agreement with the experimental result of 6.4 eV. And the calculated optical spectrum is also in agreement with experimental data.

  3. Electronic excitations of bulk LiCl from many-body perturbation theory

    SciTech Connect

    Jiang, Yun-Feng; Wang, Neng-Ping; Rohlfing, Michael

    2013-12-07

    We present the quasiparticle band structure and the optical excitation spectrum of bulk LiCl, using many-body perturbation theory. Density-functional theory is used to calculate the ground-state geometry of the system. The quasiparticle band structure is calculated within the GW approximation. Taking the electron-hole interaction into consideration, electron-hole pair states and optical excitations are obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function. The calculated band gap is 9.5 eV, which is in good agreement with the experimental result of 9.4 eV. And the calculated optical absorption spectrum, which contains an exciton peak at 8.8 eV and a resonant-exciton peak at 9.8 eV, is also in good agreement with experimental data.

  4. Beyond frontier molecular orbital theory: a systematic electron transfer model (ETM) for polar bimolecular organic reactions.

    PubMed

    Cahill, Katharine J; Johnson, Richard P

    2013-03-01

    Polar bimolecular reactions often begin as charge-transfer complexes and may proceed with a high degree of electron transfer character. Frontier molecular orbital (FMO) theory is predicated in part on this concept. We have developed an electron transfer model (ETM) in which we systematically transfer one electron between reactants and then use density functional methods to model the resultant radical or radical ion intermediates. Sites of higher reactivity are revealed by a composite spin density map (SDM) of odd electron character on the electron density surface, assuming that a new two-electron bond would occur preferentially at these sites. ETM correctly predicts regio- and stereoselectivity for a broad array of reactions, including Diels-Alder, dipolar and ketene cycloadditions, Birch reduction, many types of nucleophilic additions, and electrophilic addition to aromatic rings and polyenes. Conformational analysis of radical ions is often necessary to predict reaction stereochemistry. The electronic and geometric changes due to one-electron oxidation or reduction parallel the reaction coordinate for electrophilic or nucleophilic addition, respectively. The effect is more dramatic for one-electron reduction.

  5. Understanding valence-shell electron-pair repulsion (VSEPR) theory using origami molecular models

    NASA Astrophysics Data System (ADS)

    Endah Saraswati, Teguh; Saputro, Sulistyo; Ramli, Murni; Praseptiangga, Danar; Khasanah, Nurul; Marwati, Sri

    2017-01-01

    Valence-shell electron-pair repulsion (VSEPR) theory is conventionally used to predict molecular geometry. However, it is difficult to explore the full implications of this theory by simply drawing chemical structures. Here, we introduce origami modelling as a more accessible approach for exploration of the VSEPR theory. Our technique is simple, readily accessible and inexpensive compared with other sophisticated methods such as computer simulation or commercial three-dimensional modelling kits. This method can be implemented in chemistry education at both the high school and university levels. We discuss the example of a simple molecular structure prediction for ammonia (NH3). Using the origami model, both molecular shape and the scientific justification can be visualized easily. This ‘hands-on’ approach to building molecules will help promote understanding of VSEPR theory.

  6. Neutral cloud theory of the Jovian nebula: Anomalous ionization effect of superthermal electrons

    NASA Technical Reports Server (NTRS)

    Barbosa, D. D.

    1994-01-01

    The standard model of the Jovian nebula postulates that its particle source is the extended cloud of neutral sulfur and oxygen atoms that escape from the satellite Io and become ionized through electron impact from the corotating plasma. Its energy source is the gyroenergy acquired by newly formed pickup ions as they are swept up to corotation velocity by the planetary magnetic field. Elastic collisions between plasma ions and electrons cool the ions and heat the electrons, while inelastic collisions cool the electrons and excite the ions to radiate intense line emission, which is the primary energy-loss mechanism for the plasma. This neutral cloud theory of the Io plasma torus, as it has come to be known, has been the subject of recent critcism which asserts that the theory cannot account for the observed charge state of the plasma which features O(+) and S(2+) as the dominant ions. It is shown in this work that the inclusion of a small population of super-thermal electrons is required to achieve the correct ion partitioning among various charge states. It is also argued that the anomalous ionization effect of the superthermal electrons is responsible for the overall spatial bifurcation of the nebula into a hot multiply charged plasma region outside of 5.7 Jovian radii and a cool singly ionized plasma inside this distance.

  7. Theory of time-resolved nonresonant x-ray scattering for imaging ultrafast coherent electron motion

    NASA Astrophysics Data System (ADS)

    Dixit, Gopal; Slowik, Jan Malte; Santra, Robin

    2014-04-01

    Future ultrafast x-ray light sources might image ultrafast coherent electron motion in real space and in real time. For a rigorous understanding of such an imaging experiment, we extend the theory of nonresonant x-ray scattering to the time domain. The role of energy resolution of the scattering detector is investigated in detail. We show that time-resolved nonresonant x-ray scattering with no energy resolution offers an opportunity to study time-dependent electronic correlations in nonequilibrium quantum systems. Furthermore, our theory presents a unified description of ultrafast x-ray scattering from electronic wave packets and the dynamical imaging of ultrafast dynamics using inelastic x-ray scattering by Abbamonte and co-workers. We examine closely the relation of the scattering signal and the linear density response of electronic wave packets. Finally, we demonstrate that time-resolved x-ray scattering from a crystal consisting of identical electronic wave packets recovers the instantaneous electron density.

  8. Neutral cloud theory of the Jovian nebula: Anomalous ionization effect of superthermal electrons

    NASA Technical Reports Server (NTRS)

    Barbosa, D. D.

    1994-01-01

    The standard model of the Jovian nebula postulates that its particle source is the extended cloud of neutral sulfur and oxygen atoms that escape from the satellite Io and become ionized through electron impact from the corotating plasma. Its energy source is the gyroenergy acquired by newly formed pickup ions as they are swept up to corotation velocity by the planetary magnetic field. Elastic collisions between plasma ions and electrons cool the ions and heat the electrons, while inelastic collisions cool the electrons and excite the ions to radiate intense line emission, which is the primary energy-loss mechanism for the plasma. This neutral cloud theory of the Io plasma torus, as it has come to be known, has been the subject of recent critcism which asserts that the theory cannot account for the observed charge state of the plasma which features O(+) and S(2+) as the dominant ions. It is shown in this work that the inclusion of a small population of super-thermal electrons is required to achieve the correct ion partitioning among various charge states. It is also argued that the anomalous ionization effect of the superthermal electrons is responsible for the overall spatial bifurcation of the nebula into a hot multiply charged plasma region outside of 5.7 Jovian radii and a cool singly ionized plasma inside this distance.

  9. Macroscopic quasi-linear theory of electromagnetic electron cyclotron instability associated with core and halo solar wind electrons

    NASA Astrophysics Data System (ADS)

    Sarfraz, M.; Saeed, Sundas; Yoon, P. H.; Abbas, G.; Shah, H. A.

    2016-10-01

    Spacecraft observations made near 1 AU show that both core and halo solar wind electrons exhibit temperature anisotropies that appear to be regulated by marginal electromagnetic electron cyclotron instability condition. In the literature, the threshold conditions of this instability, operative for T⊥>T∥, have been expressed as an inverse correlation between the temperature anisotropy, T⊥/T∥, and parallel beta, β∥, but such a relation was deduced on the basis of linear stability analysis combined with empirical fitting. The present paper, on the other hand, employs macroscopic quasi-linear analysis for core-halo two-component model of the solar wind electrons, in order to follow the self-consistent time history of the core and halo temperature development as well as the dynamics of magnetic field perturbation wave energy. In the present analysis, the inverse correlation for core and halo temperature anisotropy and parallel beta naturally emerges from the solutions of self-consistent theory. The present findings indicate that the macroscopic quasi-linear method may be useful for modeling the dynamics of solar wind electrons.

  10. Nonrelativistic and Relativistic Quantum Theory Applied to Problems in Molecular Physics

    NASA Astrophysics Data System (ADS)

    Park, Changyok

    1995-01-01

    To describe molecules properly we need to use quantum theory. Nonrelativistic quantum mechanics can be used in such studies. For this, we need to solve the Schrodinger equation with a given proper Hamiltonian. As an application of nonrelativistic quantum mechanics, the ferrocene molecule has been studied. The metal-ligand distance in ferrocene has been calculated with several different electronic structure methods. The only treatment able to reproduce the experimental value is the MCPF (Modified Coupled Pair Functional) approach with all 66 valence electrons correlated. Large basis sets are necessary to account for the dispersion interaction between the rings. The speed of electron in the innermost shells of heavy atoms is close to the speed of light. Therefore, we need to include relativistic effect in the study of molecules composed of heavy atoms (e.g. Au or Pt). We can derive a proper electronic Hamiltonian for the study of relativistic effects from Bethe-Salpeter Hamiltonian. As an application of the relativistic quantum mechanics two-electron relativistic effects in molecules has been studied. A computationally efficient method to account for such effects in a spin free no-pair Hamiltonian has been investigated. The approach amounts to a modification of integrals familiar from non-relativistic theory, and is therefore compatible with a variety of different correlation treatments. We have applied the method in Hartree-Fock and MP2 calculations on dimers and hydrides of Ag, Au and Pt.

  11. Unified theory of electron-phonon renormalization and phonon-assisted optical absorption.

    PubMed

    Patrick, Christopher E; Giustino, Feliciano

    2014-09-10

    We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation theory we show how the standard approaches for studying vibronic effects in molecules and those for addressing electron-phonon interactions in solids correspond to slightly different choices for the non-interacting Hamiltonian. Our present approach naturally leads to the Allen-Heine theory of temperature-dependent energy levels, the Franck-Condon principle, the Herzberg-Teller effect and to phonon-assisted optical absorption in indirect band gap materials. In addition, our theory predicts sub-gap phonon-assisted optical absorption in direct gap materials, as well as an exponential edge which we tentatively assign to the Urbach tail. We also consider a semiclassical approach to the calculation of optical absorption spectra which simultaneously captures energy-level renormalization and phonon-assisted transitions and is especially suited to first-principles electronic structure calculations. We demonstrate this approach by calculating the phonon-assisted optical absorption spectrum of bulk silicon.

  12. One-Electron Reduction of Substituted Chlorinated Methanes as Determined from Ab Initio Electronic Structure Theory

    SciTech Connect

    Bylaska, Eric J.; Dixon, David A.; Felmy, Andrew R.; Tratnyek, Paul G.

    2002-12-17

    Substituted chloromethyl radicals and anions are potential intermediates in the reduction of substituted chlorinated methanes (CHxCl3-xL, with L- ) F-, OH-, SH-, NO3 -, HCO3 - and (x 0-3). Thermochemical properties, Hf (298.15 K), S(298.15 K,1 bar), and GS(298.15 K, 1 bar), were calculated by using ab initio electronic structure methods for the substituted chloromethyl radicals and anions: CHyCl2-yL and CHyCl2-yL-, for y 0-2. In addition, thermochemical properties were calculated for the aldehyde, ClHCO, and the gemchlorohydrin anions, CCl3O-, CHCl2O-, and CH2ClO-. The thermochemical properties of these additional compounds were calculated because the nitrate-substituted compounds, CHyCl2-y(NO3) and CHyCl2-y(NO3)-,

  13. X-ray and electron scattering intensities of molecules calculated using density functional theory

    NASA Astrophysics Data System (ADS)

    Smith, Garry T.; Tripathi, Awadh N.; Smith, Vedene H.

    1999-05-01

    The elastic and total intensities for x-ray and high-energy electron scattering from the ten-electron hydride series has been calculated from Kohn-Sham orbitals using the BLYP, B3LYP and LSDA functionals, and compared to the previous Hartree-Fock and singles and doubles configuration interaction (SDCI) results of Wang [J. Wang, A. N. Tripathi, and V. H. Smith, Jr., J. Chem. Phys. 101, 4842 (1994)] in the same basis. In those cases where density functional theory (DFT) provides a significantly better electron density than Hartree-Fock, the pair density and hence total scattering intensity for x-rays is also better reproduced, especially in the low s region. The asymptotic behavior of the scattering curves from the DFT methods is poorer than Hartree-Fock due to the inability of DFT to reliably predict the density at the nucleus, the electron-electron distribution at zero-electron separation, and the second moment of the electron-electron distribution.

  14. Some coherent-states aspects of the electron nuclear dynamics theory: past and present

    NASA Astrophysics Data System (ADS)

    Morales, Jorge A.

    2010-11-01

    Past and present coherent-states (CS) efforts with the electron nuclear dynamics (END) theory at its simplest level (SL-END) are reviewed. END is a time-dependent, variational, non-adiabatic, direct-dynamics method that describes simultaneously the nuclei and electrons of a molecular system. Within that characterization, SL-END adopts a classical-mechanics description for the nuclei and a quantum single-determinantal representation for the electrons. From its very inception, SL-END has been associated with the CS theory. CS sets are continuous and over-complete sets that satisfy the resolution of identity with a positive measure. Different CS sets can play an astonishing number of roles within SL-END that have several practical consequences. Originally, SL-END utilized the canonical and Thouless CS sets to correctly represent the nuclear and electronic parts of the SL-END wavefunction, respectively, thus defining a proper phase space for the SL-END dynamical equations. Later, canonical and rotational CS sets were used for reconstructing quantum vibrational and quantum rotational descriptions from the SL-END classical nuclear dynamics. That development proved essential to calculate state-resolved properties in ion-molecule and atom-molecule collisions with SL-END. Present CS efforts include a time-dependent Kohn-Sham density-functional-theory direct-dynamic method in the END framework and a CS approach to the charge-equilibration model inter alia.

  15. Geminate electron-hole recombination in organic photovoltaic cells. A semi-empirical theory

    NASA Astrophysics Data System (ADS)

    Wojcik, Mariusz; Nowak, Artur; Seki, Kazuhiko

    2017-02-01

    We propose a semi-empirical theory which describes the geminate electron-hole separation probability in both homogeneous systems and donor-acceptor heterojunction systems applicable in organic photovoltaics. The theory is based on the results of extensive simulation calculations, which were carried out using various lattice models of the medium and different charge-carrier hopping mechanisms, over the parameter ranges typical for organic solar cells. It is found that the electron-hole separation probability can be conveniently described in terms of measurable parameters by a formula whose functional form is derived from the existing recombination theories, and which contains only one empirical parameter. For homogeneous systems, this parameter is determined by the structure of the medium and only weakly depends on the charge-carrier hopping mechanism. In the case of donor-acceptor heterojunction systems, this empirical parameter shows a simple power-law dependence on the product of the dielectric constant and inter-molecular contact distance. We also study the effect of heterojunction structure on the electron-hole separation probability and show that this probability decreases with increasing roughness of the heterojunction. By analyzing the simulation results obtained for systems under the influence of an external electric field, we find that the field effect on the electron-hole separation probability in donor-acceptor heterojunction systems is weaker than in homogeneous systems. We also describe this field effect by a convenient empirical formula.

  16. Geminate electron-hole recombination in organic photovoltaic cells. A semi-empirical theory.

    PubMed

    Wojcik, Mariusz; Nowak, Artur; Seki, Kazuhiko

    2017-02-07

    We propose a semi-empirical theory which describes the geminate electron-hole separation probability in both homogeneous systems and donor-acceptor heterojunction systems applicable in organic photovoltaics. The theory is based on the results of extensive simulation calculations, which were carried out using various lattice models of the medium and different charge-carrier hopping mechanisms, over the parameter ranges typical for organic solar cells. It is found that the electron-hole separation probability can be conveniently described in terms of measurable parameters by a formula whose functional form is derived from the existing recombination theories, and which contains only one empirical parameter. For homogeneous systems, this parameter is determined by the structure of the medium and only weakly depends on the charge-carrier hopping mechanism. In the case of donor-acceptor heterojunction systems, this empirical parameter shows a simple power-law dependence on the product of the dielectric constant and inter-molecular contact distance. We also study the effect of heterojunction structure on the electron-hole separation probability and show that this probability decreases with increasing roughness of the heterojunction. By analyzing the simulation results obtained for systems under the influence of an external electric field, we find that the field effect on the electron-hole separation probability in donor-acceptor heterojunction systems is weaker than in homogeneous systems. We also describe this field effect by a convenient empirical formula.

  17. A perspective on nonresonant and resonant electronic response theory for time-dependent molecular properties.

    PubMed

    Norman, Patrick

    2011-12-14

    The development of electronic response theory in quantum chemistry has been reviewed, starting from the early 1970's and reaching the current state-of-the-art. The general theory has been applied to the calculation of a large number of spectroscopic parameters over the years, and it has been implemented for the majority of standard electronic structure methods. Two formulations of response theory, the Ehrenfest expectation value and the quasi-energy derivative formulation, have turned into leading alternatives for the derivation of computationally tractable expressions of response functions, and they are here reviewed with an attempt to, as far as possible, leave out technical details. A set of four steps are identified as common in derivations of response functions, and the two formulations are compared along this series of steps. Particular emphasis is given to the situation when the oscillation of the weak external electromagnetic field is in resonance with a transition frequency of the system. The formation of physically sound response functions in resonance regions of the spectrum is discussed in light of the causality condition and the Kramers-Kronig relations, and it is achieved in wave function theory by means of the introduction of relaxation parameters in a manner that mimics what one sees in density matrix theory. As a working example, equations are illustrated by their application to a two-state model for para-nitroaniline including the ground and the lowest charge-transfer state in the electric dipole approximation.

  18. Electron-impact excitation of the n 1P levels of helium - Theory and experiment

    NASA Technical Reports Server (NTRS)

    Cartwright, David C.; Csanak, George; Trajmar, Sandor; Register, D. F.

    1992-01-01

    New experimental electron-energy-loss data have been used to extract differential and integral cross sections for excitation of the 2 1P level, and for the overlapping (3 1P, 3 1D, 3 3D) levels of helium, at 30-, 50-, and 100-eV incident electron energies. First-order many-body theory (FOMBT) has been used to calculate the differential and integral cross sections for excitation of the n 1P (n = 2,...,6) levels of helium by electron impact, for incident electron energies from threshold to 500 eV. Detailed comparisons between these two new sets of data are made as well as comparisons with appropriate published experimental and theoretical results. A simple scaling relationship is derived from the FOMBT results for n = 2,...,6 that provides differential and integral cross sections for all symmetry final levels of helium with n = 6 or greater.

  19. Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions

    SciTech Connect

    Liu, Shubin; Ess, Daniel H.; Schauer, Cynthia

    2011-04-20

    Proton-coupled electron transfer (PCET) reactions occur in many biological and artificial solar energy conversion processes. In these reactions the electron is often transferred to a site distant to the proton acceptor site. In this work, we employ the dual descriptor and the electrophilic Fukui function from density functional reactivity theory (DFRT) to characterize the propensity for an electron to be transferred to a site other than the proton acceptor site. The electrophilic regions of hydrogen bond or van der Waal reactant complexes were examined using these DFRT descriptors to determine the region of space to which the electron is most likely to be transferred. This analysis shows that in PCET reactions the electrophilic region of the reactant complex does not include the proton acceptor site.

  20. Born Hartree Bethe approximation in the theory of inelastic electron molecule scattering

    NASA Astrophysics Data System (ADS)

    Kretinin, I. Yu; Krisilov, A. V.; Zon, B. A.

    2008-11-01

    We propose a new approximation in the theory of inelastic electron atom and electron molecule scattering. Taking into account the completeness property of atomic and molecular wavefunctions, considered in the Hartree approximation, and using Bethe's parametrization for electronic excitations during inelastic collisions via the mean excitation energy, we show that the calculation of the inelastic total integral cross-sections (TICS), in the framework of the first Born approximation, involves only the ground-state wavefunction. The final analytical formula obtained for the TICS, i.e. for the sum of elastic and inelastic ones, contains no adjusting parameters. Calculated TICS for electron scattering by light atoms and molecules (He, Ne, and H2) are in good agreement within the experimental data; results show asymptotic coincidence for heavier ones (Ar, Kr, Xe and N2).

  1. Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines

    NASA Astrophysics Data System (ADS)

    Monserrat, Bartomeu

    2016-03-01

    A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space along the recently introduced thermal lines. Using the G0W0 approximation, the temperature dependence of the direct gaps of diamond, silicon, lithium fluoride, magnesium oxide, and titanium dioxide is calculated. Within the proposed formalism, a single calculation at each temperature of interest is sufficient to obtain results of the same accuracy as in alternative, more expensive methods. It is shown that many-body contributions beyond semilocal density functional theory modify the electron-phonon coupling strength by almost 50 % in diamond, silicon, and titanium dioxide, but by less than 5 % in lithium flouride and magnesium oxide. The results reveal a complex picture regarding the validity of semilocal functionals for the description of electron-phonon coupling.

  2. Electron Cloud Effects in Intense, Ion Beam Linacs Theory and Experimental Planning for HIF

    SciTech Connect

    Molvik, A W; Cohen, R H; Lund, S M; Bieniosek, F M; Lee, E P; Prost, L R; Seidl, P A; Vay, P-A

    2002-05-23

    Heavy-ion accelerators for heavy-ion inertial fusion energy (HIF) will operate at high aperture-fill factors with high beam current and long durations. (Injected currents of order 1 A and 20 {micro}s at a few MeV for each of {approx}100 beams, will be compressed to the order of 100 A and 0.2 {micro}s, reaching GeV energies in a power plant driver.) This will be accompanied by beam ions impacting walls, liberating gas molecules and secondary electrons. Without special preparation, the {approx}10% electron population predicted for driver-scale experiments will affect beam transport; but wall conditioning and other mitigation techniques should result in substantial reduction. Theory and particle-in-cell simulations suggest that electrons, from ionization of residual and desorbed gas and secondary electrons from vacuum walls, will be radially trapped in the {approx}4 kV ion beam potential. Trapped electrons can modify the beam space charge, vacuum pressure, ion transport dynamics, and halo generation, and can potentially cause ion-electron instabilities. Within quadrupole (and dipole) magnets, the longitudinal electron velocity is limited to drift velocities (E x B and {del}B) and the electron density can vary azimuthally, radially, and longitudinally. These variations can cause centroid misalignment, emittance growth and halo growth. Diagnostics are being developed to measure the energy and flux of electrons and gas evolved from walls, and the net charge and gas density within magnetic quadrupoles. We will also measure the depth of trapping of electrons, their axial and radial transport, and the effects of electrons on the ion beam.

  3. exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

    NASA Astrophysics Data System (ADS)

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-01

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G0W0. Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  4. Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory.

    PubMed

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-10

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.

  5. Circuit elements at optical frequencies from first principles: A synthesis of electronic structure and circuit theories

    NASA Astrophysics Data System (ADS)

    Ramprasad, R.; Tang, C.

    2006-08-01

    A first principles electronic structure based method is presented to determine the equivalent circuit representations of nanostructured physical systems at optical frequencies, via a mapping of the effective permittivity calculated for a lattice of physical nano-elements using density functional theory to that calculated for a lattice of impedances using circuit theory. Specifically, it is shown that silicon nanowires and carbon nanotubes can be represented as series combinations of inductance, capacitance and resistance. It is anticipated that the generality of this approach will allow for an alternate description of physical systems at optical frequencies, and in the realization of novel opto- and nanoelectronic devices, including negative refractive index materials.

  6. Effective field theory for large logarithms in radiative corrections to electron proton scattering

    NASA Astrophysics Data System (ADS)

    Hill, Richard J.

    2017-01-01

    Radiative corrections to elastic electron proton scattering are analyzed in effective field theory. A new factorization formula identifies all sources of large logarithms in the limit of large momentum transfer, Q2≫me2. Explicit matching calculations are performed through two-loop order. A renormalization analysis in soft-collinear effective theory is performed to systematically compute and resum large logarithms. Implications for the extraction of charge radii and other observables from scattering data are discussed. The formalism may be applied to other lepton-nucleon scattering and e+e- annihilation processes.

  7. Electron beams from needle photocathodes and a new theory of the Smith-Purcell free-electron laser

    NASA Astrophysics Data System (ADS)

    Boulware, Charles Herbert, III

    A promising source of radiation in the important terahertz (THz) region of the spectrum is the Smith-Purcell free-electron laser (SPFEL). This dissertation presents a new theory of the SPFEL, taking into account dispersion of evanescent surface waves on the grating. From the dispersion relation for these waves, it is found that the device can operate as an amplifier or as an oscillator, The gain length is calculated in the amplifier regime, as well as the growth rate and start current in the oscillator regime. The theory is supported by published computer simulations, but in conflict with previous experiment. These devices require a high-quality electron beam, and this dissertation also presents developments in needle photocathodes designed to drive an SPFEL. Data on emission current are presented as a function of voltage for various drive laser wavelengths. A simplified model is used to interpret the data as variation in the emitting area with voltage for photon energies below the cathode workfunction. Data and a new scaling law for the divergence of the beam at high current are also presented.

  8. Photon dose calculation based on electron multiple-scattering theory: primary dose deposition kernels.

    PubMed

    Wang, L; Jette, D

    1999-08-01

    The transport of the secondary electrons resulting from high-energy photon interactions is essential to energy redistribution and deposition. In order to develop an accurate dose-calculation algorithm for high-energy photons, which can predict the dose distribution in inhomogeneous media and at the beam edges, we have investigated the feasibility of applying electron transport theory [Jette, Med. Phys. 15, 123 (1988)] to photon dose calculation. In particular, the transport of and energy deposition by Compton electron and electrons and positrons resulting from pair production were studied. The primary photons are treated as the source of the secondary electrons and positrons, which are transported through the irradiated medium using Gaussian multiple-scattering theory [Jette, Med. Phys. 15, 123 (1988)]. The initial angular and kinetic energy distribution(s) of the secondary electrons (and positrons) emanating from the photon interactions are incorporated into the transport. Due to different mechanisms of creation and cross-section functions, the transport of and the energy deposition by the electrons released in these two processes are studied and modeled separately based on first principles. In this article, we focus on determining the dose distribution for an individual interaction site. We define the Compton dose deposition kernel (CDK) or the pair-production dose deposition kernel (PDK) as the dose distribution relative to the point of interaction, per unit interaction density, for a monoenergetic photon beam in an infinite homogeneous medium of unit density. The validity of this analytic modeling of dose deposition was evaluated through EGS4 Monte Carlo simulation. Quantitative agreement between these two calculations of the dose distribution and the average energy deposited per interaction was achieved. Our results demonstrate the applicability of the electron dose-calculation method to photon dose calculation.

  9. Kinetic theory for antihydrogen recombination schemes

    NASA Astrophysics Data System (ADS)

    Stowell, Ronald Honeycutt

    exceptionally useful in 'molecular' dynamics simulations. The dynamical response of any guiding-center plasma to a charged particle of any non-relativistic velocity is found for the first time at all spatial points. In contrast, Oberman's result [Interactions Onde Electromagnetique-Plasma, edited by F. Troyon et al., 40 (1970)] applies very far from a non-relativistic super-thermal particle in a thermally equilibrated ion-electron plasma without a magnetic field.

  10. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

    DOE PAGES

    Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; ...

    2016-04-20

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree withmore » those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. As a result, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.« less

  11. Density functional perturbational orbital theory of spin polarization in electronic systems. II. Transition metal dimer complexes.

    PubMed

    Seo, Dong-Kyun

    2007-11-14

    We present a theoretical scheme for a semiquantitative analysis of electronic structures of magnetic transition metal dimer complexes within spin density functional theory (DFT). Based on the spin polarization perturbational orbital theory [D.-K. Seo, J. Chem. Phys. 125, 154105 (2006)], explicit spin-dependent expressions of the spin orbital energies and coefficients are derived, which allows to understand how spin orbitals form and change their energies and shapes when two magnetic sites are coupled either ferromagnetically or antiferromagnetically. Upon employment of the concept of magnetic orbitals in the active-electron approximation, a general mathematical formula is obtained for the magnetic coupling constant J from the analytical expression for the electronic energy difference between low-spin broken-symmetry and high-spin states. The origin of the potential exchange and kinetic exchange terms based on the one-electron picture is also elucidated. In addition, we provide a general account of the DFT analysis of the magnetic exchange interactions in compounds for which the active-electron approximation is not appropriate.

  12. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory

    NASA Astrophysics Data System (ADS)

    Tait, E. W.; Ratcliff, L. E.; Payne, M. C.; Haynes, P. D.; Hine, N. D. M.

    2016-05-01

    Experimental techniques for electron energy loss spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the onetep linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (1 0 1) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.

  13. Spectroscopy, polarization and nonadiabatic dynamics of electronically excited Ba(Ar)n clusters: Theory and experiment

    NASA Astrophysics Data System (ADS)

    Krylov, A. I.; Gerber, R. B.; Gaveau, M. A.; Mestdagh, J. M.; Schilling, B.; Visticot, J. P.

    1996-03-01

    Molecular Dynamics simulations using a surface-hopping method for transitions between different electronic states are employed to study the dynamics following photoexcitation of the Ba(Ar)125 cluster. The results are used to interpret spectroscopic experiments on large, size-distributed Ba(Ar)n clusters. The dynamics of the coupled electronic-nuclear motions in the cluster involves transitions between three potential energy surfaces, corresponding to the nearly-degenerate p-states of the excited Ba atom. Ejection of excited Ba atoms, adsorbed on the surface of the cluster, can take place. The focus in comparing theory and experiment is on the emission spectrum from the excited clusters, on the polarization of this radiation, and on the polarization of light emitted by excited Ba atoms ejected from the cluster. Based on the good agreement found between theory and experiment, a comprehensive picture of the excited state dynamics is given. It is found that upon excitation, energy is rapidly redistributed in the cluster and no direct ejection of Ba occurs. Electronic relaxation to the lowest P-state occurs, and the latter dominates the cluster emission spectrum and polarization. The electronic state relaxation is mostly complete within t≲10 ps. Ejection of Ba atoms occurs as a rare and delayed event when a dynamical fluctuation creates a ``hot spot'' at the Ba site, with a non-adiabatic excitation to the highest electronic level. The results show the feasibility of near-quantitative understanding of non-adiabatic processes in large clusters.

  14. Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory.

    PubMed

    Gori-Giorgi, Paola; Vignale, Giovanni; Seidl, Michael

    2009-04-14

    The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit λ→∞, turns out to be like the opposite noninteracting Kohn-Sham limit (λ→0) mathematically simpler than the physical (λ = 1) case and can be used to build an approximate interpolation formula between λ→0 and λ→∞ for the exchange-correlation energy. Here we extend the systematic treatment of the λ→∞ limit [Phys. Rev. A 2007, 75, 042511] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints.

  15. Electron-impact ionization of helium: A comprehensive experiment benchmarks theory

    SciTech Connect

    Ren, X.; Pflueger, T.; Senftleben, A.; Xu, S.; Dorn, A.; Ullrich, J.; Bray, I.; Fursa, D.V.; Colgan, J.; Pindzola, M.S.

    2011-05-15

    Single ionization of helium by 70.6-eV electron impact is studied in a comprehensive experiment covering a major part of the entire collision kinematics and the full 4{pi} solid angle for the emitted electron. The absolutely normalized triple-differential experimental cross sections are compared with results from the convergent close-coupling (CCC) and the time-dependent close-coupling (TDCC) theories. Whereas excellent agreement with the TDCC prediction is only found for equal energy sharing, the CCC calculations are in excellent agreement with essentially all experimentally observed dynamical features, including the absolute magnitude of the cross sections.

  16. All-electron time-dependent density functional theory with finite elements: time-propagation approach.

    PubMed

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2011-10-21

    We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. © 2011 American Institute of Physics

  17. Electron affinities for rare gases and some actinides from local-spin-density-functional theory

    SciTech Connect

    Guo, Y.; Wrinn, M.C.; Whitehead, M.A. )

    1989-12-01

    The negative ions of the rare gases (He, Ne, Ar, Kr, Xe, and Rn) and some actinides (Pu, Am, Bk, Cf, and Es) have been calculated self-consistently by the generalized exchange local-spin-density-functional theory with self-interaction correction and correlation. The electron affinities were obtained as the differences between the statistical total energies of the negative ions and neutral atoms; the electron affinities were positive around several millirydbergs. Consequently, the negative ions are predicted stable for the rare gases and actinides.

  18. Spin and orbital magnetism of coinage metal trimers (Cu{sub 3}, Ag{sub 3}, Au{sub 3}): A relativistic density functional theory study

    SciTech Connect

    Afshar, Mahdi; Sargolzaei, Mohsen

    2013-11-15

    We have demonstrated electronic structure and magnetic properties of Cu{sub 3}, Ag{sub 3} and Au{sub 3} trimers using a full potential local orbital method in the framework of relativistic density functional theory. We have also shown that the non-relativistic generalized gradient approximation for the exchange-correlation energy functional gives reliable magnetic properties in coinage metal trimers compared to experiment. In addition we have indicated that the spin-orbit coupling changes the structure and magnetic properties of gold trimer while the structure and magnetic properties of copper and silver trimers are marginally affected. A significant orbital moment of 0.21μ{sub B} was found for most stable geometry of the gold trimer whereas orbital magnetism is almost quenched in the copper and silver trimers.

  19. Spin and orbital magnetism of coinage metal trimers (Cu{sub 3}, Ag{sub 3}, Au{sub 3}): A relativistic density functional theory study

    SciTech Connect

    Afshar, Mahdi; Sargolzaei, Mohsen

    2013-11-15

    We have demonstrated electronic structure and magnetic properties of Cu{sub 3}, Ag{sub 3} and Au{sub 3} trimers using a full potential local orbital method in the framework of relativistic density functional theory. We have also shown that the non-relativistic generalized gradient approximation for the exchange-correlation energy functional gives reliable magnetic properties in coinage metal trimers compared to experiment. In addition we have indicated that the spin-orbit coupling changes the structure and magnetic properties of gold trimer while the structure and magnetic properties of copper and silver trimers are marginally affected. A significant orbital moment of 0.21μ{sub B} was found for most stable geometry of the gold trimer whereas orbital magnetism is almost quenched in the copper and silver trimers.

  20. Bohr's Electron was Problematic for Einstein: String Theory Solved the Problem

    NASA Astrophysics Data System (ADS)

    Webb, William

    2013-04-01

    Neils Bohr's 1913 model of the hydrogen electron was problematic for Albert Einstein. Bohr's electron rotates with positive kinetic energies +K but has addition negative potential energies - 2K. The total net energy is thus always negative with value - K. Einstein's special relativity requires energies to be positive. There's a Bohr negative energy conflict with Einstein's positive energy requirement. The two men debated the problem. Both would have preferred a different electron model having only positive energies. Bohr and Einstein couldn't find such a model. But Murray Gell-Mann did! In the 1960's, Gell-Mann introduced his loop-shaped string-like electron. Now, analysis with string theory shows that the hydrogen electron is a loop of string-like material with a length equal to the circumference of the circular orbit it occupies. It rotates like a lariat around its centered proton. This loop-shape has no negative potential energies: only positive +K relativistic kinetic energies. Waves induced on loop-shaped electrons propagate their energy at a speed matching the tangential speed of rotation. With matching wave speed and only positive kinetic energies, this loop-shaped electron model is uniquely suited to be governed by the Einstein relativistic equation for total mass-energy. Its calculated photon emissions are all in excellent agreement with experimental data and, of course, in agreement with those -K calculations by Neils Bohr 100 years ago. Problem solved!

  1. Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules.

    PubMed

    Zhou, Xia-Yu; Rong, Chunying; Lu, Tian; Zhou, Panpan; Liu, Shubin

    2016-05-26

    How to accurately predict electronic properties of a Columbic system with the electron density obtained from experiments such as X-ray crystallography is still an unresolved problem. The information-theoretic approach recently developed in the framework of density functional reactivity theory is one of the efforts to address the issue. In this work, using 27 atoms and 41 molecules as illustrative examples, we present a study to demonstrate that one is able to satisfactorily describe such electronic properties as the total energy and its components with information-theoretic quantities like Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, and Onicescu information energy. Closely related to the earlier attempt of expanding density functionals using simple homogeneous functionals, this work not only confirms Nagy's proof that Shannon entropy alone should contain all the information needed to adequately describe an electronic system but also provides a feasible pathway to map the relationship between the experimentally available electron density and various electronic properties for Columbic systems such as atoms and molecules. Extensions to other electronic properties are straightforward.

  2. Hollow cathodes as electron emitting plasma contactors Theory and computer modeling

    NASA Technical Reports Server (NTRS)

    Davis, V. A.; Katz, I.; Mandell, M. J.; Parks, D. E.

    1987-01-01

    Several researchers have suggested using hollow cathodes as plasma contactors for electrodynamic tethers, particularly to prevent the Shuttle Orbiter from charging to large negative potentials. Previous studies have shown that fluid models with anomalous scattering can describe the electron transport in hollow cathode generated plasmas. An improved theory of the hollow cathode plasmas is developed and computational results using the theory are compared with laboratory experiments. Numerical predictions for a hollow cathode plasma source of the type considered for use on the Shuttle are presented, as are three-dimensional NASCAP/LEO calculations of the emitted ion trajectories and the resulting potentials in the vicinity of the Orbiter. The computer calculations show that the hollow cathode plasma source makes vastly superior contact with the ionospheric plasma compared with either an electron gun or passive ion collection by the Orbiter.

  3. Fast electron energy deposition in a magnetized plasma: Kinetic theory and particle-in-cell simulation

    SciTech Connect

    Robiche, J.; Rax, J.-M.; Bonnaud, G.; Gremillet, L.

    2010-03-15

    The collisional dynamics of a relativistic electron jet in a magnetized plasma are investigated within the framework of kinetic theory. The relativistic Fokker-Planck equation describing slowing down, pitch angle scattering, and cyclotron rotation is derived and solved. Based on the solution of this Fokker-Planck equation, an analytical formula for the root mean square spot size transverse to the magnetic field is derived and this result predicts a reduction in radial transport. Some comparisons with particle-in-cell simulation are made and confirm striking agreement between the theory and the simulation. For fast electron with 1 MeV typical kinetic energy interacting with a solid density hydrogen plasma, the energy deposition density in the transverse direction increases by a factor 2 for magnetic field of the order of 1 T. Along the magnetic field, the energy deposition profile is unaltered compared with the field-free case.

  4. A semiclassical extended electron model

    NASA Astrophysics Data System (ADS)

    Diaz-Valdes, J. F.; Bruce, S. A.

    2017-03-01

    The self-energy of a given charge distribution is the energy required to assemble the distribution by bringing in the constituent charges from infinity. Particularly, for a pointlike distribution ( e.g., a classical electron) the self-energy is infinity. Thus a modification of the Coulomb potential is required in order to have a finite value for this energy. Here we present a model for a charged particle consisting of a potential well together with a combination of Coulomb and Yukawa-like potentials. This leads us to finding an approximate value attributed to its self-energy. We subsequently discuss the non-relativistic electron-electron scattering problem.

  5. Quantum theory of the electronic and optical properties of low-dimensional semiconductor systems

    NASA Astrophysics Data System (ADS)

    Lau, Wayne Heung

    This thesis examines the electronic and optical properties of low-dimensional semiconductor systems. A theory is developed to study the electron-hole generation-recombination process of type-II semimetallic semiconductor heterojunctions based on a 3 x 3 k·p matrix Hamiltonian (three-band model) and an 8 x 8 k·p matrix Hamiltonian (eight-band model). A novel electron-hole generation and recombination process, which is called activationless generation-recombination process, is predicted. It is demonstrated that the current through the type-II semimetallic semiconductor heterojunctions is governed by the activationless electron-hole generation-recombination process at the heterointerfaces, and that the current-voltage characteristics are essentially linear. A qualitative agreement between theory and experiments is observed. The numerical results of the eight-band model are compared with those of the threeband model. Based on a lattice gas model, a theory is developed to study the influence of a random potential on the ionization equilibrium conditions for bound electron-hole pairs (excitons) in III--V semiconductor heterostructures. It is demonstrated that ionization equilibrium conditions for bound electron-hole pairs change drastically in the presence of strong disorder. It is predicted that strong disorder promotes dissociation of excitons in III--V semiconductor heterostructures. A theory of polariton (photon dressed by phonon) spontaneous emission in a III--V semiconductor doped with semiconductor quantum dots (QDs) or quantum wells (QWs) is developed. For the first time, superradiant and subradiant polariton spontaneous emission phenomena in a polariton-QD (QW) coupled system are predicted when the resonance energies of the two identical QDs (QWs) lie outside the polaritonic energy gap. It is also predicted that when the resonance energies of the two identical QDs (QWs) lie inside the polaritonic energy gap, spontaneous emission of polariton in the polariton

  6. Application and development of the Schwinger multichannel scattering theory and the partial differential equation theory of electron-molecule scattering

    NASA Technical Reports Server (NTRS)

    Weatherford, Charles A.

    1993-01-01

    One version of the multichannel theory for electron-target scattering based on the Schwinger variational principle, the SMC method, requires the introduction of a projection parameter. The role of the projection parameter a is investigated and it is shown that the principal-value operator in the SMC equation is Hermitian regardless of the value of a as long as it is real and nonzero. In a basis that is properly orthonormalizable, the matrix representation of this operator is also Hermitian. The use of such basis is consistent with the Schwinger variational principle because the Lippmann-Schwinger equation automatically builds in the correct boundary conditions. Otherwise, an auxiliary condition needs to be introduced, and Takatsuka and McKoy's original value of a is one of the three possible ways to achieve Hermiticity. In all cases but one, a can be uncoupled from the Hermiticity condition and becomes a free parameter. An equation for a based on the variational stability of the scattering amplitude is derived; its solution has an interesting property that the scattering amplitude from a converged SMC calculation is independent of the choice of a even though the SMC operator itself is a-dependent. This property provides a sensitive test of the convergence of the calculation. For a static-exchange calculation, the convergence requirement only depends on the completeness of the one-electron basis, but for a general multichannel case, the a-invariance in the scattering amplitude requires both the one-electron basis and the N plus 1-electron basis to be complete. The role of a in the SMC equation and the convergence property are illustrated using two examples: e-CO elastic scattering in the static-exchange approximation, and a two-state treatment of the e-H2 Chi(sup 1)Sigma(sub g)(+) yields b(sup 3)Sigma(sub u)(+) excitation.

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

    SciTech Connect

    Matyus, Edit; Reiher, Markus

    2012-07-14

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

  8. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

    DOE PAGES

    Sundararaman, Ravishankar; Goddard, III, William A.; Arias, Tomas A.

    2017-03-16

    First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solvemore » the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Lastly, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.« less

  9. Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

    NASA Astrophysics Data System (ADS)

    Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A.

    2017-03-01

    First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons in the portion of the system treated quantum mechanically changes continuously, with a balancing charge appearing in the continuum electrolyte. A grand-canonical ensemble of electrons at a chemical potential set by the electrode potential is therefore the ideal description of such systems that directly mimics the experimental condition. We present two distinct algorithms: a self-consistent field method and a direct variational free energy minimization method using auxiliary Hamiltonians (GC-AuxH), to solve the Kohn-Sham equations of electronic density-functional theory directly in the grand canonical ensemble at fixed potential. Both methods substantially improve performance compared to a sequence of conventional fixed-number calculations targeting the desired potential, with the GC-AuxH method additionally exhibiting reliable and smooth exponential convergence of the grand free energy. Finally, we apply grand-canonical density-functional theory to the under-potential deposition of copper on platinum from chloride-containing electrolytes and show that chloride desorption, not partial copper monolayer formation, is responsible for the second voltammetric peak.

  10. Theory of quantum-circuit refrigeration by photon-assisted electron tunneling

    NASA Astrophysics Data System (ADS)

    Silveri, Matti; Grabert, Hermann; Masuda, Shumpei; Tan, Kuan Yen; Möttönen, Mikko

    2017-09-01

    We focus on a recently experimentally realized scenario of normal-metal-insulator-superconductor tunnel junctions coupled to a superconducting resonator. We develop a first-principles theory to describe the effect of photon-assisted electron tunneling on the quantum state of the resonator. Our results are in very good quantitative agreement with the previous experiments on refrigeration and heating of the resonator using the photon-assisted tunneling, thus providing a stringent verification of the developed theory. Importantly, our results provide simple analytical estimates of the voltage-tunable coupling strength and temperature of the thermal reservoir formed by the photon-assisted tunneling. Consequently, they are used to introduce optimization principles for initialization of quantum devices using such a quantum-circuit refrigerator. Thanks to the first-principles nature of our approach, extension of the theory to the full spectrum of quantum electric devices seems plausible.

  11. Electronic structure study of vanadium spinels by using density functional theory and dynamical-mean-field theory

    NASA Astrophysics Data System (ADS)

    Lal, Sohan; Pandey, Sudhir K.

    2017-02-01

    Theoretically, various physical properties of AV2O4 (A = Zn, Cd and Mg) spinels have been extensively studied for last 15 years. Besides this, no systematic comparative study has been done for these compounds, where the material specific parameters are used. Here, we report the comparative electronic behaviour of these spinels by using a combination of density functional theory and dynamical-mean-field theory, where the self-consistent calculated Coulomb interaction U and Hund's coupling J (determined by the Yukawa screening λ) are used. The main features, such as insulating band gaps (Eg) , degree of itinerancy of V 3d electrons and position of the lower Hubbard band, are observed for these parameters in these spinels. The calculated values of E g for ZnV2O4, CdV2O4 and MgV2O4 are found to be ˜0.9 eV, ˜0.95 eV and ˜1.15 eV, respectively, where the values of E g are close to the experiment for ZnV2O4 and MgV2O4. The position of the lower Hubbard band are observed around ˜ - 1.05 eV, ˜ - 1.25 eV and ˜ - 1.15 eV for ZnV2O4, CdV2O4 and MgV2O4, respectively, which are also in good agreement with the experimental data for ZnV2O4. The order of the average impurity hybridization function of the V site are found to be ZnV2O4>MgV2O4>CdV2O4. Hence, the degree of localization of V 3d electrons is largest for CdV2O4 and smallest for ZnV2O4, which is in accordance with our earlier results. Hence, the present work shows the importance of material-specific parameters to understand the comparative electronic behaviour of these compounds.

  12. Applications of methods beyond density functional theory to the study of correlated electron systems

    NASA Astrophysics Data System (ADS)

    Sims, Hunter Robert

    The difficulty in accurately treating systems in which electron-electron interactions are the dominant physics has plagued condensed matter physics for decades. Currently, there exist many different computational techniques designed to improve upon density functional theory to varying degrees of accuracy. To date, no unified, parameter-free method exists that is guaranteed to yield the correct answer for all materials. Consequently, proper treatment of such systems often requires a combination of several methods, allowing one to check them against one another when their regions of validity overlap and to expand one's reach when a single method cannot reliably describe all of the physics at work. In this dissertation, I present discussion and, when appropriate, brief derivations of several of the most prominent electronic structure methods currently in use---from the local density approximation through LDA+DMFT. I then present several investigations into the electronic and magnetic structure of materials of potential interest for information technology that also illustrate the current state of affairs in computational condensed matter physics. I explore the intersite exchange interactions in CrO2 within density functional theory (with and without Hubbard "+U" corrections) and evaluate these results through analytic and numerical means. I study the dependence of the mysterious magnetization of Fe16N2 on crystal and electronic structure and employ a wide range of techniques in an attempt to bring greater rigor and deeper understanding to the widely-varying reports on this material. In conjunction with others' careful experimental analysis, I provide a picture of the band structure of the magnetic insulator NiFe2O4 that reveals a novel hierarchy in its band gaps and suggests applications in spintronics and possibly other areas. Finally, I employ dynamical mean-field theory to study the behavior of impurity states in elemental semiconductors, using H impurities in Ge as

  13. Scale-adaptive tensor algebra for local many-body methods of electronic structure theory

    SciTech Connect

    Liakh, Dmitry I

    2014-01-01

    While the formalism of multiresolution analysis (MRA), based on wavelets and adaptive integral representations of operators, is actively progressing in electronic structure theory (mostly on the independent-particle level and, recently, second-order perturbation theory), the concepts of multiresolution and adaptivity can also be utilized within the traditional formulation of correlated (many-particle) theory which is based on second quantization and the corresponding (generally nonorthogonal) tensor algebra. In this paper, we present a formalism called scale-adaptive tensor algebra (SATA) which exploits an adaptive representation of tensors of many-body operators via the local adjustment of the basis set quality. Given a series of locally supported fragment bases of a progressively lower quality, we formulate the explicit rules for tensor algebra operations dealing with adaptively resolved tensor operands. The formalism suggested is expected to enhance the applicability and reliability of local correlated many-body methods of electronic structure theory, especially those directly based on atomic orbitals (or any other localized basis functions).

  14. Two-electron Rabi oscillations in real-time time-dependent density-functional theory.

    PubMed

    Habenicht, Bradley F; Tani, Noriyuki P; Provorse, Makenzie R; Isborn, Christine M

    2014-11-14

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S0 state and the doubly-excited S2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation.

  15. Two-electron Rabi oscillations in real-time time-dependent density-functional theory

    SciTech Connect

    Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M.

    2014-11-14

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S{sub 0} state and the doubly-excited S{sub 2} state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation.

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

    SciTech Connect

    Dale, Stephen G.; Johnson, Erin R.

    2015-11-14

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

  17. Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

    SciTech Connect

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

    2015-08-28

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.

  18. Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

    PubMed Central

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

    2015-01-01

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations. PMID:26315767

  19. Theory and experiment on the cuprous-cupric electron transfer rate at a copper electrode

    NASA Astrophysics Data System (ADS)

    Halley, J. W.; Smith, B. B.; Walbran, S.; Curtiss, L. A.; Rigney, R. O.; Sutjianto, A.; Hung, N. C.; Yonco, R. M.; Nagy, Z.

    1999-04-01

    We describe results of experiment and theory of the cuprous-cupric electron transfer rate in an aqueous solution at a copper electrode. The methods are similar to those we reported earlier for the ferrous-ferric rate. The comparison strongly suggests that, in marked distinction to the ferrous-ferric case, the electron transfer reaction is adiabatic. The model shows that the activation barrier is dominated by the energy required for the ion to approach the electrode, rather than by the energy required for rearrangement of the solvation shell, also in sharp distinction to the case of the ferric-ferrous electron transfer at a gold electrode. Calculated activation barriers based on this image agree with the experimental results reported here.

  20. Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory.

    PubMed

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

    2015-08-28

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.

  1. Electronic and structural properties of ultrathin tungsten nanowires and nanotubes by density functional theory calculation

    SciTech Connect

    Sun, Shih-Jye; Lin, Ken-Huang; Li, Jia-Yun; Ju, Shin-Pon

    2014-10-07

    The simulated annealing basin-hopping method incorporating the penalty function was used to predict the lowest-energy structures for ultrathin tungsten nanowires and nanotubes of different sizes. These predicted structures indicate that tungsten one-dimensional structures at this small scale do not possess B.C.C. configuration as in bulk tungsten material. In order to analyze the relationship between multi-shell geometries and electronic transfer, the electronic and structural properties of tungsten wires and tubes including partial density of state and band structures which were determined and analyzed by quantum chemistry calculations. In addition, in order to understand the application feasibility of these nanowires and tubes on nano-devices such as field emitters or chemical catalysts, the electronic stability of these ultrathin tungsten nanowires was also investigated by density functional theory calculations.

  2. Nonlinear theory of electron neutralization waves in ions beams with dissipation

    NASA Technical Reports Server (NTRS)

    Wilhelm, H. E.

    1974-01-01

    An analytical theory of nonlinear neutralization waves generated by injection of electrons from a grid in the direction of a homogeneous ion beam of uniform velocity and infinite extension is presented. The electrons are assumed to interact with the ions through the self-consistent space charge field and by strong collective interactions, while diffusion in the pressure gradient is disregarded (zero-temperature approximation). The associated nonlinear boundary-value problem is solved in closed form by means of a von Mises transformation. It is shown that the electron gas moves into the ion space in the form of a discontinuous neutralization wave, which exhibits a periodic field structure (incomplete neutralization). This periodic wave structure is damped out by intercomponent momentum transfer - i.e., after a few relaxation lengths a quasi-neutral plasma results.

  3. Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

    DOE PAGES

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

    2015-08-28

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We alsomore » show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.« less

  4. A theory of electron cyclotron waves generated along auroral field lines observed by ground facilities

    NASA Technical Reports Server (NTRS)

    Wu, C. S.; Yoon, Peter H.; Freund, H. P.

    1989-01-01

    A generation mechanism for radio waves in the frequency range 150 - 700 kHz observed by ground facilities is suggested in terms of an electromagnetic electron cyclotron instability driven by auroral electrons. The excited waves can propagate downward along the ambient magnetic field lines and are thus observable with ground facilities. The trapped auroral electrons are supposed to play an important role in the generation process, because they give rise to a thermal anisotropy which consequently leads to the instability. The present work is a natural extension of the theory proposed earlier by Wu et al. (1983) which was discussed in a different context but may be used to explain the observed waves originated at low altitudes. This paper presents a possible wave generation mechanism valid in the entire auroral field-line region of interest.

  5. Towards a rigged born-oppenheimer electronic theory of chemical processes

    NASA Astrophysics Data System (ADS)

    Tapia, O.

    A direct relationship between chemical species and electronic quantum state is obtained with a rigged Born-Oppenheimer (R-BO) approach. The problems with the standard separation in the BO scheme are bypassed with the definition of an auxiliary electrodynamic model system, i.e. an electronic system interacting with a classical set of fixed external Coulomb sources. The electronic stationary states derive from electronic Schrödinger equations wherefrom numerical solutions are obtained. These wave functions do not parametrically depend upon arbitrary nuclear configurations. However, they determine trapping potentials in nuclear configuration space. We show that, for any value of the nuclear configuration coordinates, electronic wave functions for different attractors must be orthogonal if they are to diagonalize the molecular Hamiltonian. The nuclear stationary states are obtained from the nuclear Schrödinger equation including the kinetic energy and trapping potential. The products of electronic and nuclear wave functions are shown to render diagonal the exact total molecular Hamiltonian. The procedure permits the assignment of an electronic state to a given chemical species. This latter is labeled by the stationary geometry of the model external sources of Coulomb potential. Inertial reference frames can be introduced in a very simple manner. For chemical reactions in the gas phase, the R-BO approach naturally leads to a state-to-state description in a quantum scattering theory context. The chemical change corresponds to a change of electronic state induced by an external field (electromagnetic or/and ultrasound). The transition amplitudes permit the introduction of electronic parity rules that impose strict selection rules. Franck-Condon nuclear overlap integrals factor out the transition moment integrals; they are used to discuss mechanistic issues. For reactant and product channels having equal parity, the theory enforces the mediation of an electronic state

  6. The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted.

    PubMed

    Lawler, Keith V; Parkhill, John A; Head-Gordon, Martin

    2009-05-14

    The use of spin-unrestriction with high-quality correlation theory, such as coupled-cluster (CC) methods, is a common practice necessary to obtain high-quality potential energy surfaces. While this typically is a useful approach, we find that in the unrestricted limit of ROHF fragments (the unrestricted in active pair orbitals) the CC equations are singular if only the strongly correlated electrons are considered. Unstable amplitudes which do not represent the physics of the problem are easily found and could be unwittingly accepted without inspection. We use stability analysis and the condition number of the CC doubles Jacobian matrix to examine the problem, and present results for several molecular systems with a variety of unrestricted cluster models. Finally a regularization of the CC equations is proposed, using a dynamic penalty function, which allows us to apply CC, and Lagrangian gradient formulas even in the singular limit.

  7. Superexchange theory of electronic polarization driven by relativistic spin-orbit interaction at half filling

    NASA Astrophysics Data System (ADS)

    Solovyev, I. V.

    2017-06-01

    By applying Berry-phase theory for the effective half-filled Hubbard model, we derive an analytical expression for the electronic polarization driven by the relativistic spin-orbit (SO) coupling. The model itself is constructed in the Wannier basis, using the input from first-principles electronic structure calculations in the local-density approximation, and then treated in the spirit of the superexchange theory. The obtained polarization has the following form: Pi j=ɛj iPi j.[ei×ej] , where ɛj i is the direction of the bond , ei and ej are the directions of spins in this bond, and Pi j is the pseudovector containing all the information about the crystallographic symmetry of the considered system. The expression describes the ferroelectric activity in various magnets with noncollinear but otherwise nonpolar magnetic structures, which would yield no polarization without SO interaction, including the magnetoelectric (ME) effect, caused by the ferromagnetic canting of spins in magnetic field, and spin-spiral multiferroics. The abilities of this theory are demonstrated for the analysis of linear ME effect in Cr2O3 and BiFeO3, and the properties of multiferroics MnWO4, β -MnO2 , CuFeO2, and MnI2. In all considered examples, the theory perfectly describes the symmetry properties of the induced polarization. However, in some cases, the values of this polarization are underestimated, suggesting that other effects, besides the spin and electronic ones, can also play an important role.

  8. Study of the photoelectron and electron momentum spectra of cyclopentene using benchmark Dyson orbital theories.

    PubMed

    Huang, Yan R; Ning, Chuan G; Deng, Jing K; Deleuze, Michael S

    2008-05-07

    A complete study of the valence electronic structure and related electronic excitation properties of cyclopentene in its C(s) ground state geometry is presented. Ionization spectra obtained from this compound by means of photoelectron spectroscopy (He I and He II) and electron momentum spectroscopy have been analyzed in details up to electron binding energies of 30 eV using one-particle Green's function (1p-GF) theory along with the outer-valence (OVGF) and the third-order algebraic diagrammatic construction [ADC(3)] schemes. The employed geometries derive from DFT/B3LYP calculations in conjunction with the aug-cc-pVTZ basis set, and closely approach the structures inferred from experiments employing microwave spectroscopy or electron diffraction in the gas phase. The 1p-GF/ADC(3) calculations indicate that the orbital picture of ionization breaks down at electron binding energies larger than approximately 17 eV in the inner-valence region, and that the outer-valence 7a' orbital is also subject to a significant dispersion of the ionization intensity over shake-up states. This study confirms further the rule that OVGF pole strengths smaller than 0.85 foretell a breakdown of the orbital picture of ionization at the ADC(3) level. Spherically averaged (e, 2e) electron momentum distributions at an electron impact energy of 1200 eV that were experimentally inferred from an angular analysis of EMS intensities have been interpreted by comparison with accurate simulations employing ADC(3) Dyson orbitals. Very significant discrepancies were observed with momentum distributions obtained from several outer-valence ionization bands using standard Kohn-Sham orbitals.

  9. Theory and simulation of an inverse free-electron laser experiment

    NASA Astrophysics Data System (ADS)

    Gou, S. K.; Bhattacharjee, A.; Fang, J.-M.; Marshall, T. C.

    1997-03-01

    An experimental demonstration of the acceleration of electrons using a high-power CO2 laser interacting with a relativistic electron beam moving along a wiggler has been carried out at the Accelerator Test Facility of the Brookhaven National Laboratory [Phys. Rev. Lett. 77, 2690 (1996)]. The data generated by this inverse free-electron-laser (IFEL) experiment are studied by means of theory and simulation. Included in the simulations are such effects as: a low-loss metallic waveguide with a dielectric coating on the walls; multi-mode coupling due to self-consistent interaction between the electrons and the optical wave; space charge; energy spread of the electrons; and arbitrary wiggler-field profile. Two types of wiggler profile are considered: a linear taper of the period, and a step-taper of the period. (The period of the wiggler is ˜3 cm, its magnetic field is ˜1 T, and the wiggler length is 0.47 m.) The energy increment of the electrons (˜1-2%) is analyzed in detail as a function of laser power, wiggler parameters, and the initial beam energy (˜40 MeV). At a laser power level ˜0.5 Gw, the simulation results on energy gain are in reasonable agreement with the experimental results. Preliminary results on the electron energy distribution at the end of the IFEL are presented. Whereas the experiment produces a near-monotone distribution of electron energies with the peak shifted to higher energy, the simulation shows a more structured and non-monotonic distribution at the end of the wiggler. Effects that may help reconcile these differences are considered.

  10. Semidefinite programming applications to Hartree-Fock and linear scaling electronic structure theories

    NASA Astrophysics Data System (ADS)

    Veera Raghavan, Srikant

    Semidefinite programming (SDP) is a relatively modern subfield of convex optimization which has been applied to many problems in the reduced density matrix (RDM) formulation of electronic structure. SDPs deal with minimization (or maximization) of linear objective functions of matrices, subject to linear equality and inequality constraints and positivity constraints on the eigenvalues of the matrices. Energies of chemical systems can be expressed as linear functions of RDMs, whose eigenvalues are electron occupation numbers or their products which are expected to be non-negative. Therefore, it is perhaps not surprising that SDPs fit rather naturally in the RDM framework in electronic structure. This dissertation presents SDP applications to two electronic structure theories. The first part of this dissertation (chaps. 1-3) reformulates Hartree-Fock theory in terms of SDPs in order to obtain upper and lower bounds to global Hartree-Fock energies. The upper and lower bounds on the energies are frequently equal thereby providing a first-ever certificate of global optimality for many Hartree-Fock solutions. The SDP approach provides an alternative to the conventional self-consistent field method of obtaining Hartree-Fock energies and densities with the added benefit of global optimality or a rigorous lower bound. Applications are made to the potential energy curves of (H 4)2, N2, C2, CN, Cr2 and NO2. Energies of the first-row transition elements are also calculated. In chapter 4, the effect of using the Hartree-Fock solutions that we calculate as references for coupled cluster singles doubles calculations is presented for some of the above molecules. The second part of this dissertation (chap. 5) presents a SDP approach to electronic structure methods which scale linearly with system size. Linear scaling electronic structure methods are essential in order to make calculations on large systems feasible. Among these methods the so-called density matrix based ones seek to

  11. Assessing the performance of density functional theory for the electronic structure of metal-salens: the 3d(0)-metals.

    PubMed

    Sears, John S; Sherrill, C David

    2008-04-17

    A series of metal-salen complexes of the 3d(0) metals Sc(III), Ti(IV), V(V), Cr(VI), and Mn(VII) have been explored using high-level electronic structure methods including coupled-cluster theory with singles, doubles, and perturbative triples as well as complete active-space third-order perturbation theory. The performance of three common density functional theory approaches has been assessed for both the geometries and the relative energies of the low-lying electronic states. The nondynamical correlation effects are demonstrated to be extremely large in all of the systems examined. Although density functional theory provides reasonable results for some of the systems, the overall agreement is quite poor. This said, the density functional theory approaches are shown to outperform the single-reference perturbation theory and coupled-cluster theory approaches for cases of strong nondynamical correlation.

  12. Spin Matrix theory: a quantum mechanical model of the AdS/CFT correspondence

    NASA Astrophysics Data System (ADS)

    Harmark, Troels; Orselli, Marta

    2014-11-01

    We introduce a new quantum mechanical theory called Spin Matrix theory (SMT). The theory is interacting with a single coupling constant g and is based on a Hilbert space of harmonic oscillators with a spin index taking values in a Lie (super)algebra representation as well as matrix indices for the adjoint representation of U( N). We show that SMT describes super-Yang-Mills theory (SYM) near zero-temperature critical points in the grand canonical phase diagram. Equivalently, SMT arises from non-relativistic limits of SYM. Even though SMT is a non-relativistic quantum mechanical theory it contains a variety of phases mimicking the AdS/CFT correspondence. Moreover, the g → ∞ limit of SMT can be mapped to the supersymmetric sector of string theory on AdS5 × S 5. We study SU(2) SMT in detail. At large N and low temperatures it is a theory of spin chains that for small g resembles planar gauge theory and for large g a non-relativistic string theory. When raising the temperature a partial deconfinement transition occurs due to finite- N effects. For sufficiently high temperatures the partially deconfined phase has a classical regime. We find a matrix model description of this regime at any coupling g. Setting g = 0 it is a theory of N 2 + 1 harmonic oscillators while for large g it becomes 2 N harmonic oscillators.

  13. Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory.

    PubMed

    Kiewisch, Karin; Eickerling, Georg; Reiher, Markus; Neugebauer, Johannes

    2008-01-28

    In this study, we compare the electron densities for a set of hydrogen-bonded complexes obtained with either conventional Kohn-Sham density functional theory (DFT) calculations or with the frozen-density embedding (FDE) method, which is a subsystem approach to DFT. For a detailed analysis of the differences between these two methods, we compare the topology of the electron densities obtained from Kohn-Sham DFT and FDE in terms of deformation densities, bond critical points, and the negative Laplacian of the electron density. Different kinetic-energy functionals as needed for the frozen-density embedding method are tested and compared to a purely electrostatic embedding. It is shown that FDE is able to reproduce the characteristics of the density in the bonding region even in systems such as the F-H-F(-) molecule, which contains one of the strongest hydrogen bonds. Basis functions on the frozen system are usually required to accurately reproduce the electron densities of supermolecular calculations. However, it is shown here that it is in general sufficient to provide just a few basis functions in the boundary region between the two subsystems so that the use of the full supermolecular basis set can be avoided. It also turns out that electron-density deformations upon bonding predicted by FDE lack directionality with currently available functionals for the nonadditive kinetic-energy contribution.

  14. Nonadiabatic electron dynamics in time-dependent density-functional theory

    NASA Astrophysics Data System (ADS)

    Ullrich, C. A.; Tokatly, I. V.

    2006-06-01

    Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t) , defined as a nonlocal functional of the density n(r',t') . The popular adiabatic local-density approximation (ALDA) for Vxc(r,t) uses only densities at the same space-time point (r,t) . To go beyond the ALDA, two local approximations have been proposed based on quantum hydrodynamics and elasticity theory: (a) using the current as the basic variable (C-TDDFT) [G. Vignale, C. A. Ullrich, and S. Conti, Phys. Rev. Lett. 79, 4847 (1997)], (b) working in a comoving Lagrangian reference frame (L-TDDFT) [I. V. Tokatly, Phys. Rev. B 71, 165105 (2005)]. In this paper we illustrate, compare, and analyze both nonadiabatic theories for simple time-dependent model densities in the linear and nonlinear regime, for a broad range of time and frequency scales. C- and L-TDDFT are identical in certain limits, but, in general, exhibit qualitative and quantitative differences in their respective treatment of elastic and dissipative electron dynamics. In situations where the electronic density rapidly undergoes large deformations, it is found that nonadiabatic effects can become significant, causing the ALDA to break down.

  15. Computational complexity of interacting electrons and fundamental limitations of density functional theory

    NASA Astrophysics Data System (ADS)

    Schuch, Norbert; Verstraete, Frank

    2009-10-01

    One of the central problems in quantum mechanics is to determine the ground-state properties of a system of electrons interacting through the Coulomb potential. Since its introduction, density functional theory has become the most widely used and successful method for simulating systems of interacting electrons. Here, we show that the field of computational complexity imposes fundamental limitations on density functional theory. In particular, if the associated `universal functional' could be found efficiently, this would imply that any problem in the computational complexity class Quantum Merlin Arthur could be solved efficiently. Quantum Merlin Arthur is the quantum version of the class NP and thus any problem in NP could be solved in polynomial time. This is considered highly unlikely. Our result follows from the fact that finding the ground-state energy of the Hubbard model in an external magnetic field is a hard problem even for a quantum computer, but, given the universal functional, it can be computed efficiently using density functional theory. This work illustrates how the field of quantum computing could be useful even if quantum computers were never built.

  16. GW Many-Body Perturbation Theory for Electron-Phonon Coupling Calculations

    NASA Astrophysics Data System (ADS)

    Faber, Carina

    2015-03-01

    Within many-body perturbation theory (MBPT) and the GW approximation, we study the electron-phonon coupling (EPC) in carbon-based systems, taking as paradigmatic examples the fullerene molecule, graphene and diamond. It has been demonstrated by several groups that the strength of the electron-phonon coupling potential is in these cases significantly underestimated at the DFT-LDA level, while GW calculations offer an excellent agreement with experiments. Similar results have been obtained for superconducting bismuthates and transition-metal chloronitrides. However, the related computational costs of evaluating the EPC strength at the GW level are high and thus represent strong limitations to a widespread application. We therefore discuss the accuracy of two less demanding alternatives on the MBPT level, namely the static Coulomb-hole plus screened-exchange (COHSEX) approximation and further the constant screening approach. In the latter, variations of the screened Coulomb potential W upon small changes of the atomic positions along the vibrational eigenmodes are neglected. We show that this latter approximation is most reliable, whereas the static COHSEX ansatz leads to substantial errors. These findings open the way for combining the present MBPT approach with efficient linear-response theories. C.F. gratefully acknowledges the Materials Theory Group, ETH Zurich for travel funding and the French CNRS and CEA for PhD funding. Computing time has been provided by the French GENCI-IDRIS supercomputing center under Contract No. i2012096655.

  17. Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions

    SciTech Connect

    Lewis, Alan M.; Manolopoulos, David E.; Hore, P. J.

    2014-07-28

    We describe how the semiclassical theory of radical pair recombination reactions recently introduced by two of us [D. E. Manolopoulos and P. J. Hore, J. Chem. Phys. 139, 124106 (2013)] can be generalised to allow for different singlet and triplet recombination rates. This is a non-trivial generalisation because when the recombination rates are different the recombination process is dynamically coupled to the coherent electron spin dynamics of the radical pair. Furthermore, because the recombination operator is a two-electron operator, it is no longer sufficient simply to consider the two electrons as classical vectors: one has to consider the complete set of 16 two-electron spin operators as independent classical variables. The resulting semiclassical theory is first validated by comparison with exact quantum mechanical results for a model radical pair containing 12 nuclear spins. It is then used to shed light on the spin dynamics of a carotenoid-porphyrin-fullerene triad containing considerably more nuclear spins which has recently been used to establish a “proof of principle” for the operation of a chemical compass [K. Maeda, K. B. Henbest, F. Cintolesi, I. Kuprov, C. T. Rodgers, P. A. Liddell, D. Gust, C. R. Timmel, and P. J. Hore, Nature (London) 453, 387 (2008)]. We find in particular that the intriguing biphasic behaviour that has been observed in the effect of an Earth-strength magnetic field on the time-dependent survival probability of the photo-excited C{sup ·+}PF{sup ·−} radical pair arises from a delicate balance between its asymmetric recombination and the relaxation of the electron spin in the carotenoid radical.

  18. Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions

    NASA Astrophysics Data System (ADS)

    Lewis, Alan M.; Manolopoulos, David E.; Hore, P. J.

    2014-07-01

    We describe how the semiclassical theory of radical pair recombination reactions recently introduced by two of us [D. E. Manolopoulos and P. J. Hore, J. Chem. Phys. 139, 124106 (2013)] can be generalised to allow for different singlet and triplet recombination rates. This is a non-trivial generalisation because when the recombination rates are different the recombination process is dynamically coupled to the coherent electron spin dynamics of the radical pair. Furthermore, because the recombination operator is a two-electron operator, it is no longer sufficient simply to consider the two electrons as classical vectors: one has to consider the complete set of 16 two-electron spin operators as independent classical variables. The resulting semiclassical theory is first validated by comparison with exact quantum mechanical results for a model radical pair containing 12 nuclear spins. It is then used to shed light on the spin dynamics of a carotenoid-porphyrin-fullerene triad containing considerably more nuclear spins which has recently been used to establish a "proof of principle" for the operation of a chemical compass [K. Maeda, K. B. Henbest, F. Cintolesi, I. Kuprov, C. T. Rodgers, P. A. Liddell, D. Gust, C. R. Timmel, and P. J. Hore, Nature (London) 453, 387 (2008)]. We find in particular that the intriguing biphasic behaviour that has been observed in the effect of an Earth-strength magnetic field on the time-dependent survival probability of the photo-excited C.+PF.- radical pair arises from a delicate balance between its asymmetric recombination and the relaxation of the electron spin in the carotenoid radical.

  19. Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions.

    PubMed

    Lewis, Alan M; Manolopoulos, David E; Hore, P J

    2014-07-28

    We describe how the semiclassical theory of radical pair recombination reactions recently introduced by two of us [D. E. Manolopoulos and P. J. Hore, J. Chem. Phys. 139, 124106 (2013)] can be generalised to allow for different singlet and triplet recombination rates. This is a non-trivial generalisation because when the recombination rates are different the recombination process is dynamically coupled to the coherent electron spin dynamics of the radical pair. Furthermore, because the recombination operator is a two-electron operator, it is no longer sufficient simply to consider the two electrons as classical vectors: one has to consider the complete set of 16 two-electron spin operators as independent classical variables. The resulting semiclassical theory is first validated by comparison with exact quantum mechanical results for a model radical pair containing 12 nuclear spins. It is then used to shed light on the spin dynamics of a carotenoid-porphyrin-fullerene triad containing considerably more nuclear spins which has recently been used to establish a "proof of principle" for the operation of a chemical compass [K. Maeda, K. B. Henbest, F. Cintolesi, I. Kuprov, C. T. Rodgers, P. A. Liddell, D. Gust, C. R. Timmel, and P. J. Hore, Nature (London) 453, 387 (2008)]. We find in particular that the intriguing biphasic behaviour that has been observed in the effect of an Earth-strength magnetic field on the time-dependent survival probability of the photo-excited C(·+)PF(·-) radical pair arises from a delicate balance between its asymmetric recombination and the relaxation of the electron spin in the carotenoid radical.

  20. The nonlinear theory of slow-wave electron cyclotron masers with inclusion of the beam velocity spread

    SciTech Connect

    Kong, Ling-Bao; Wang, Hong-Yu; Hou, Zhi-Ling; Jin, Hai-Bo; Du, Chao-Hai

    2013-12-15

    The nonlinear theory of slow-wave electron cyclotron masers (ECM) with an initially straight electron beam is developed. The evolution equation of the nonlinear beam electron energy is derived. The numerical studies of the slow-wave ECM efficiency with inclusion of Gaussian beam velocity spread are presented. It is shown that the velocity spread reduces the interaction efficiency. -- Highlights: •The theory of slow-wave electron cyclotron masers is considered. •The calculation of efficiency under the resonance condition is presented. •The efficiency under Gaussian velocity spreads has been obtained.

  1. Modeling the Electron Transport in Nanostructures by Using the Concept of BIons in M-theory

    NASA Astrophysics Data System (ADS)

    Sepehri, Alireza; Pincak, Richard

    2016-10-01

    In this paper, using the similarity between quantum tunnels in nanostructures and BIon in M-theory, we propose a new model which considers the process of formation of superconductors in nanostructures. We show that by decreasing the size of nanostructures, emitted photons by electrons connect to each other and form a wormhole-like tunnel. This tunnel is a channel for transporting electron inside the nanostructure. If different wormhole-like tunnels join to each other, one big tunnel is constructed that can be an origin for superconductivity in matter. The superconductor order parameter depends on the size of nanostructure and temperature. Increasing temperature, it is shown that the model matches with quantum theory prescriptions. Also, by applying external electromagnetism, external photons interact with exchanging photons between electrons, exchanging photons deviate from original route and the formation of wormhole-like tunnels inside a nanostructure is prevented. Finally, it is shown that the origin of electrodynamics and gravity are the same and thus, the phrase of wormhole can be applied for appeared tunnels in nanostructures.

  2. Calorimetric measurement of electron energy deposition in extended media. Theory vs experiment

    SciTech Connect

    Lockwood, G.J.; Ruggles, L.E.; Miller, G.H.; Halbleib, J.A.

    1980-01-01

    A new calorimetric technique has been developed for measuring electron energy deposition profiles in one dimension. The experimental procedures and theoretical analyses required in the application of the new method are reviewed. Extensive results are presented for electron energy deposition profiles in semi-infinite homogeneous and multilayer configurations. These data cover a range of elements from beryllium through uranium at source energies from 0.3 to 1.0 MeV (selected data at 0.5 and 0.1 MeV) and at incident angles from 0/sup 0/ to 60/sup 0/. In every case, the experimental profiles are compared with the predictions of a coupled electron/photon Monte Carlo transport code. Overall agreement between theory and experiment is very good. However, there appears to be a tendency for the theoretical profiles to be higher near the peaks and lower near the tails, especially in high-Z materials. There is also a discrepancy between theory and experiment in low-Z materials near high-Z/low-Z interfaces.

  3. Understanding the electron-phonon interaction in polar crystals: Perspective presented by the vibronic theory

    NASA Astrophysics Data System (ADS)

    Pishtshev, A.; Kristoffel, N.

    2017-05-01

    We outline our novel results relating to the physics of the electron-TO-phonon (el-TO-ph) interaction in a polar crystal. We explained why the el-TO-ph interaction becomes effectively strong in a ferroelectric, and showed how the electron density redistribution establishes favorable conditions for soft-behavior of the long-wavelength branch of the active TO vibration. In the context of the vibronic theory it has been demonstrated that at the macroscopic level the interaction of electrons with the polar zone-centre TO phonons can be associated with the internal long-range dipole forces. Also we elucidated a methodological issue of how local field effects are incorporated within the vibronic theory. These result provided not only substantial support for the vibronic mechanism of ferroelectricity but also presented direct evidence of equivalence between vibronic and the other lattice dynamics models. The corresponding comparison allowed us to introduce the original parametrization for constants of the vibronic interaction in terms of key material constants. The applicability of the suggested formula has been tested for a wide class of polar materials.

  4. Effectiveness of perturbation theory approaches for computing non-condon electron transfer dynamics in condensed phases.

    PubMed

    Cook, William R; Coalson, Rob D; Evans, Deborah G

    2009-08-20

    A description of electron transfer in condensed-phase media requires models that adequately describe the coupling of the electronic degrees of freedom to the surrounding nuclear coordinates. The spin-boson model has been the canonical model used to understand quantum dynamic processes in condensed-phase media over the last 25 years. Inherent in the standard model of a two-state quantum system coupled to a bosonic bath is the assumption that the Condon approximation is valid. In this context, the Condon approximation assumes that the bath configurations (coordinates) have no effect on the nonadiabatic coupling matrix element. While this is a useful model for electron transfer in small molecular systems, the validity of this approximation is less likely when large-scale motions of solvent molecules are strongly coupled to the electron transfer event, e.g., in molecular clamps and long-range electron transfer in biopolymers. In the present paper a general model for two-state electron transfer which allows for system-bath coupling in both the diagonal and off-diagonal (nonadiabatic) terms is studied. Time-dependent perturbation theory for this Hamiltonian is developed using a small polaron transformation. As noted in several recent studies, in a certain regime of parameter space, the relevant Hamiltonian admits an exact solution, termed the exactly solvable non-Condon Hamiltonian (or NCE). This limit, for which exact solutions are available, is used to benchmark the short- and long-time accuracy of various perturbative approaches. The validated perturbation equations are subsequently used to explore the role of non-Condon effects on electron transfer by systematically increasing the strength of the non-Condon coupling term from zero (i.e., the canonical spin-boson model) to the value that pertains to the exactly solvable non-Condon model (where non-Condon effects are significant).

  5. Vacuum in non-relativistic matter-radiation systems; Proceedings of the Adriatico Conference, Trieste, Italy, July 14-17, 1987

    NASA Astrophysics Data System (ADS)

    Persico, F.; Power, E. A.

    1988-01-01

    Various papers concerning vacuum in nonrelativistic matter-radiation systems are presented. Among the topics discussed are: squeezing the vacuum in atom-field interactions, unequal time electromagnetic (EM) field commutators in quantum optics, vacuum confinement effects on molecular dynamics in a microscope cavity, canonical state renormalization in photoexcitation, vacuum fluctuations and spontaneous emission in quantum optics, and the role of vacuum fluctuations and spontaneous emission in the laser linewidth. Also considered are: QED of atoms between parallel mirrors, QED based on self-energy, nonlinear structure of the EM vacuum, dressed and half-dressed neutral sources in nonrelativistic QED, detection of half-dressed sources in QED, virtual cloud effects in perturbed atoms, vacuum fluctuations in radiation and matter fields, corrections to the electron-spin magnetic moment near mirrors, the Lamb shift in hydrogen, gauge transformations in semiclassical radiation theory, different ways of looking at the EM vacuum, perturbation of the EM vacuum by atoms and molecules, and vacuum fluctuations and intermolecular interactions.

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

    NASA Technical Reports Server (NTRS)

    Scudder, J. D.

    1978-01-01

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

  7. Cryo-electron microscopy single particle reconstruction of virus particles using compressed sensing theory

    NASA Astrophysics Data System (ADS)

    Kim, Min Woo; Choi, Jiyoung; Yu, Liu; Lee, Kyung Eun; Han, Sung-Sik; Ye, Jong Chul

    2007-02-01

    Sparse object supports are often encountered in many imaging problems. For such sparse objects, recent theory of compressed sensing tells us that accurate reconstruction of objects are possible even from highly limited number of measurements drastically smaller than the Nyquist sampling limit by solving L I minimization problem. This paper employs the compressed sensing theory for cryo-electron microscopy (cryo-EM) single particle reconstruction of virus particles. Cryo-EM single particle reconstruction is a nice application of the compressed sensing theory because of the following reasons: 1) in some cases, due to the difficulty in sample collection, each experiment can obtain micrographs with limited number of virus samples, providing undersampled projection data, and 2) the nucleic acid of a viron is enclosed within capsid composed of a few proteins; hence the support of capsid in 3-D real space is quite sparse. In order to minimize the L I cost function derived from compressed sensing, we develop a novel L I minimization method based on the sliding mode control theory. Experimental results using synthetic and real virus data confirm that the our algorithm provides superior reconstructions of 3-D viral structures compared to the conventional reconstruction algorithms.

  8. Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations

    DOE PAGES

    Brown, David M. L.; Cho, Herman; de Jong, Wibe A.

    2016-02-09

    Here, the testing of theoretical models with experimental data is an integral part of the scientific method, and a logical place to search for new ways of stimulating scientific productivity. Often experiment/theory comparisons may be viewed as a workflow comprised of well-defined, rote operations distributed over several distinct computers, as exemplified by the way in which predictions from electronic structure theories are evaluated with results from spectroscopic experiments. For workflows such as this, which may be laborious and time consuming to perform manually, software that could orchestrate the operations and transfer results between computers in a seamless and automated fashionmore » would offer major efficiency gains. Such tools also promise to alter how researchers interact with data outside their field of specialization by, e.g., making raw experimental results more accessible to theorists, and the outputs of theoretical calculations more readily comprehended by experimentalists.« less

  9. Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations

    SciTech Connect

    Brown, David M. L.; Cho, Herman; de Jong, Wibe A.

    2016-02-09

    Here, the testing of theoretical models with experimental data is an integral part of the scientific method, and a logical place to search for new ways of stimulating scientific productivity. Often experiment/theory comparisons may be viewed as a workflow comprised of well-defined, rote operations distributed over several distinct computers, as exemplified by the way in which predictions from electronic structure theories are evaluated with results from spectroscopic experiments. For workflows such as this, which may be laborious and time consuming to perform manually, software that could orchestrate the operations and transfer results between computers in a seamless and automated fashion would offer major efficiency gains. Such tools also promise to alter how researchers interact with data outside their field of specialization by, e.g., making raw experimental results more accessible to theorists, and the outputs of theoretical calculations more readily comprehended by experimentalists.

  10. Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing Units.

    PubMed

    Cawkwell, M J; Wood, M A; Niklasson, Anders M N; Mniszewski, S M

    2014-12-09

    The algorithm developed in Cawkwell, M. J. et al. J. Chem. Theory Comput. 2012 , 8 , 4094 for the computation of the density matrix in electronic structure theory on a graphics processing unit (GPU) using the second-order spectral projection (SP2) method [ Niklasson, A. M. N. Phys. Rev. B 2002 , 66 , 155115 ] has been efficiently parallelized over multiple GPUs on a single compute node. The parallel implementation provides significant speed-ups with respect to the single GPU version with no loss of accuracy. The performance and accuracy of the parallel GPU-based algorithm is compared with the performance of the SP2 algorithm and traditional matrix diagonalization methods on a multicore central processing unit (CPU).

  11. Interaction of nonthermal muon beam with electron-positron-photon plasma: A thermal field theory approach

    SciTech Connect

    Noorian, Zainab; Eslami, Parvin; Javidan, Kurosh

    2013-11-15

    Interaction of a muon beam with hot dense QED plasma is investigated. Plasma system contains electrons and positrons with Fermi-Dirac distribution and Bose-Einstein distributed photons while the beam particles have nonthermal distribution. The energy loss of the beam particles during the interaction with plasma is calculated to complete leading order of interaction in terms of the QED coupling constant using thermal field theory approach. The screening effects of the plasma are computed consistently using resummation of perturbation theory with hard thermal loop approximation according to the Braaten-Pisarski method. Time evolution of the plasma characteristics and also plasma identifications during the interaction are investigated. Effects of the nonthermal parameter of the beam distribution on the energy exchange and the evolution of plasma-beam system are also explained.

  12. The theory of electro-magnetic radiation of electron transiting through the resonance-tunnel structure

    SciTech Connect

    Tkach, M.; Seti, Ju.; Voitsekhivska, O.; Fartushynsky, R.

    2009-12-14

    The quasi-stationary electron states are studied in the three-barrier resonance-tunnel structure which is the basic element of coherent quantum cascade lasers. In the models of rectangular and delta-barrier potentials there is established theory of evolution and collapse of double resonance complexes in a symmetric resonance-tunnel structure. The induced conductivity of nano-system is calculated within the both models. It is shown that the negative induced conductivity of three-barrier resonance-tunnel structure in delta-barrier model is dozens times smaller than more realistic magnitudes obtained within the rectangular potentials model.

  13. Self-consistent theory of electronic states in topological broken-gap quantum wells

    NASA Astrophysics Data System (ADS)

    Winkler, R.

    Recently broken-gap quantum wells made of InAs/GaSb/AlSb have raised great interest as they may show a gate-tunable phase transition from a trivial phase to a topologically protected quantum spin Hall phase. We present a quantitative self-consistent theory of electronic states in such systems taking into account the charge transfer between different layers which can substantially modify the level structure including the phase boundary between the inverted and non-inverted regime. We also discuss spin effects and the unusual Landau fans in a quantizing magnetic field. Work supported by the NSF Grant DMR-1310199.

  14. A Review of X-ray Free-Electron Laser Theory

    SciTech Connect

    Huang, Zhirong; Kim, Kwang-Je; /ANL, APS

    2006-12-18

    High-gain free-electron lasers (FELs) are being developed as extremely bright sources for a next-generation x-ray facility. In this paper, we review the basic theory of the startup, the exponential growth, and the saturation of the high-gain process, emphasizing the self-amplified spontaneous emission (SASE). The radiation characteristics of an x-ray FEL, including its transverse coherence, temporal characteristics, and harmonic content, are discussed. FEL performance in the presence of machine errors and undulator wakefields is examined. Various enhancement schemes through seeding and beam manipulations are summarized.

  15. Electron-deuteron scattering based on the Chiral Effective Field Theory

    NASA Astrophysics Data System (ADS)

    Rozpȩdzik, Dagmara

    2014-06-01

    Based on the Chiral Effective Field Theory (ChEFT) dynamical picture of the two-pion exchange (TPE) contributions to the nuclear current operator which appear at higher order chiral expansions were considered. Their role in the electron-deuteron scattering reactions was studied and chiral predictions were compared with those obtained in the conventional framework. Results for cross section and various polarization observables are presented. The bound and scattering states were calculated with five different chiral nucleon-nucleon (NN) potentials which leads to the so-called theoretical uncertainty bands for the predicted results.

  16. A review of x-ray free-electron laser theory.

    SciTech Connect

    Huang, Z.; Kim, K.-J.; Accelerator Systems Division; Stanford Linear Accelerator Center

    2007-03-01

    High-gain free-electron lasers (FELs) are being developed as extremely bright sources for a next-generation x-ray facility. In this paper, we review the basic theory of the start-up, the exponential growth, and the saturation of the high-gain process, emphasizing the self-amplified spontaneous emission. The radiation characteristics of an x-ray FEL, including its transverse coherence, temporal characteristics, and harmonic content, are discussed. FEL performance in the presence of machine errors and undulator wakefields is examined. Various enhancement schemes through seeding and beam manipulations are summarized.

  17. Theory of Electric-Field Effects on Electron-Spin-Resonance Hyperfine Couplings

    SciTech Connect

    Karna, S.P.

    1997-07-01

    A quantum mechanical theory of the effects of a uniform electric field on electron-spin-resonance hyperfine couplings is presented. The electric-field effects are described in terms of perturbation coefficients which can be used to probe the local symmetry as well as the strength of the electric field at paramagnetic sites in a solid. Results are presented for the first-order perturbation coefficients describing the Bloembergen effect (linear electric-field effect on hyperfine coupling tensor) for the O atom and the OH radical. {copyright} {ital 1997} {ital The American Physical Society}

  18. Electronic and structural properties of superionic Cu2Se from density functional theory

    NASA Astrophysics Data System (ADS)

    Råsander, Mikael; Bergqvist, Lars; Delin, Anna

    2013-03-01

    The superionic high temperature phase of Cu2Se has been found to yield high thermoelectric efficiency due to an interesting combination of low thermal conductivity and a rather high power factor. The low thermal conductivity has been found to be due to the quasi-liquid behaviour of the superionic Cu atoms (Liu et al., Nature Materials, 11, 422-425 (2012)). Here we will present results obtained using density functional theory calculations of the electronic and structural properties of the superionic Cu2Se phase. We will especially address how the inclusion of non-local exchange by the use of hybrid density functionals as well as how localization of the Cu 3d-states affect the electronic structure of Cu2Se. This work was financed through the EU project NexTec, VR (the Swedish Research Council) and SSF (Swedish Foundation for Strategic Research)

  19. Effect of Electron Energy Distribution on the Hysteresis of Plasma Discharge: Theory, Experiment, and Modeling

    PubMed Central

    Lee, Hyo-Chang; Chung, Chin-Wook

    2015-01-01

    Hysteresis, which is the history dependence of physical systems, is one of the most important topics in physics. Interestingly, bi-stability of plasma with a huge hysteresis loop has been observed in inductive plasma discharges. Despite long plasma research, how this plasma hysteresis occurs remains an unresolved question in plasma physics. Here, we report theory, experiment, and modeling of the hysteresis. It was found experimentally and theoretically that evolution of the electron energy distribution (EED) makes a strong plasma hysteresis. In Ramsauer and non-Ramsauer gas experiments, it was revealed that the plasma hysteresis is observed only at high pressure Ramsauer gas where the EED deviates considerably from a Maxwellian shape. This hysteresis was presented in the plasma balance model where the EED is considered. Because electrons in plasmas are usually not in a thermal equilibrium, this EED-effect can be regarded as a universal phenomenon in plasma physics. PMID:26482650

  20. Taming the Electronic Structure of Diradicals through the Window of Computationally Cost Effective Multireference Perturbation Theory.

    PubMed

    Sinha Ray, Suvonil; Ghosh, Anirban; Chattopadhyay, Sudip; Chaudhuri, Rajat K

    2016-07-28

    Recently a state-specific multireference perturbation theory (SSMRPT) with an improved virtual orbitals complete active space configuration interaction (IVO-CASCI) reference function has been proposed for treating electronic structures of radicals such as methylene, m-benzyne, pyridyne, and pyridynium cation. This new development in MRPT, termed as IVO-SSMRPT, ensures that it is able to describe the structure of radicaloids with reasonable accuracy even with small reference spaces. IVO-SSMRPT is also capable of predicting the correct ordering of the lowest singlet-triplet gaps. Investigation of the first three electronic states of the oxygen molecule has also been used for rating our method. The agreement of our estimates with the available far more expensive benchmark state-of-the-art ab initio calculations is creditable. The IVO-SSMRPT method provides an effective avenue with manageable cost/accuracy ratio for accurately dealing with radicaloid systems possessing varying degrees of quasidegeneracy.

  1. Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory.

    PubMed

    Corsini, Niccolò R C; Greco, Andrea; Hine, Nicholas D M; Molteni, Carla; Haynes, Peter D

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

  2. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    SciTech Connect

    Corsini, Niccolò R. C. Greco, Andrea; Haynes, Peter D.; Hine, Nicholas D. M.; Molteni, Carla

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed.

  3. Fokker Planck and Krook theory of energetic electron transport in a laser produced plasma

    SciTech Connect

    Manheimer, Wallace; Colombant, Denis

    2015-09-15

    Various laser plasma instabilities, such as the two plasma decay instability and the stimulated Raman scatter instability, produce large quantities of energetic electrons. How these electrons are transported and heat the plasma are crucial questions for laser fusion. This paper works out a Fokker Planck and Krook theory for such transport and heating. The result is a set of equations, for which one can find a simple asymptotic approximation for the solution, for the Fokker Planck case, and an exact solution for the Krook case. These solutions are evaluated and compared with one another. They give rise to expressions for the spatially dependent heating of the background plasma, as a function of the instantaneous laser and plasma parameters, in either planar or spherical geometry. These formulas are simple, universal (depending weakly only on the single parameter Z, the charge state), and can be easily be incorporated into a fluid simulation.

  4. Effect of Electron Energy Distribution on the Hysteresis of Plasma Discharge: Theory, Experiment, and Modeling

    NASA Astrophysics Data System (ADS)

    Lee, Hyo-Chang; Chung, Chin-Wook

    2015-10-01

    Hysteresis, which is the history dependence of physical systems, is one of the most important topics in physics. Interestingly, bi-stability of plasma with a huge hysteresis loop has been observed in inductive plasma discharges. Despite long plasma research, how this plasma hysteresis occurs remains an unresolved question in plasma physics. Here, we report theory, experiment, and modeling of the hysteresis. It was found experimentally and theoretically that evolution of the electron energy distribution (EED) makes a strong plasma hysteresis. In Ramsauer and non-Ramsauer gas experiments, it was revealed that the plasma hysteresis is observed only at high pressure Ramsauer gas where the EED deviates considerably from a Maxwellian shape. This hysteresis was presented in the plasma balance model where the EED is considered. Because electrons in plasmas are usually not in a thermal equilibrium, this EED-effect can be regarded as a universal phenomenon in plasma physics.

  5. Effect of Electron Energy Distribution on the Hysteresis of Plasma Discharge: Theory, Experiment, and Modeling.

    PubMed

    Lee, Hyo-Chang; Chung, Chin-Wook

    2015-10-20

    Hysteresis, which is the history dependence of physical systems, is one of the most important topics in physics. Interestingly, bi-stability of plasma with a huge hysteresis loop has been observed in inductive plasma discharges. Despite long plasma research, how this plasma hysteresis occurs remains an unresolved question in plasma physics. Here, we report theory, experiment, and modeling of the hysteresis. It was found experimentally and theoretically that evolution of the electron energy distribution (EED) makes a strong plasma hysteresis. In Ramsauer and non-Ramsauer gas experiments, it was revealed that the plasma hysteresis is observed only at high pressure Ramsauer gas where the EED deviates considerably from a Maxwellian shape. This hysteresis was presented in the plasma balance model where the EED is considered. Because electrons in plasmas are usually not in a thermal equilibrium, this EED-effect can be regarded as a universal phenomenon in plasma physics.

  6. Three-dimensional theory of the Smith-Purcell free-electron laser with side walls

    SciTech Connect

    Andrews, H. L.; Jarvis, J. D.; Brau, C. A.

    2009-01-15

    We present an analytic theory for the operation of a Smith-Purcell free-electron laser with side walls that includes the effects of transverse diffraction in the optical beam. We allow the width of the electron beam and the width of the grating to vary independently and require the walls to be high compared to the wavelength of the evanescent wave. The results show that the side walls change the empty-grating dispersion relation in important ways. When the separation of the walls is not too large, it is sufficient to consider only the lowest-order transverse mode of the grating. In this case, we obtain excellent agreement with numerical simulations and experimental results.

  7. Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules.

    PubMed

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

    2016-10-11

    We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

  8. Electron theory of perpendicular magnetic anisotropy of Co-ferrite thin films

    SciTech Connect

    Inoue, Jun-ichiro; Yanagihara, Hideto; Kita, Eiji; Niizeki, Tomohiko; Itoh, Hiroyoshi

    2014-02-15

    We develop an electron theory for the t{sub 2g} electrons of Co{sup 2+} ions to clarify the perpendicular magnetic anisotropy (PMA) mechanism of Co-ferrite thin films by considering the spin-orbit interaction (SOI) and crystal-field (CF) potentials induced by the local symmetry around the Co ions and the global tetragonal symmetry of the film. Uniaxial and in-plane MA constants K{sub u} and K{sub 1} at 0 K, respectively, are calculated for various values of SOI and CF. We show that reasonable parameter values explain the observed PMA and that the orbital moment for the in-plane magnetization reduces to nearly half of that of the out-of-plane magnetization.

  9. Analysis of vibrational, structural, and electronic properties of rivastigmine by density functional theory

    NASA Astrophysics Data System (ADS)

    Prasad, O.; Sinha, L.; Misra, N.; Narayan, V.; Kumar, N.; Kumar, A.

    2010-09-01

    The present work deals with the structural, electronic, and vibrational analysis of rivastigmine. Rivastigmine, an antidementia medicament, is credited with significant therapeutic effects on the cognitive, functional, and behavioural problems that are commonly associated with Alzheimer’s dementia. For rivastigmine, a number of minimum energy conformations are possible. The geometry of twelve possible conformers has been analyzed and the most stable conformer was further optimized at a higher basis set. The electronic properties and vibrational frequencies were then calculated using a density functional theory at the B3LYP level with the 6-311+G(d, p) basis set. The different molecular surfaces have also been drawn to understand the activity of the molecule. A narrower frontier orbital energy gap in rivastigmine makes it softer and more reactive than water and dimethylfuran. The calculated value of the dipole moment is 2.58 debye.

  10. Electronic Structure Theory and Multi-Structural Statistical Thermodynamics for Computational Chemical Kinetics

    NASA Astrophysics Data System (ADS)

    Papajak, Ewa

    This thesis involves the development and application of methods for accurate computational thermochemistry. It consists of two parts. The first part focuses on the accuracy of the electronic structure methods. In particular, various augmentation schemes for one-electron basis sets are presented and tested for density functional theory (DFT) calculations and for wave function theory (WFT) calculations. The relationship between diffuse basis functions and basis set superposition error is discussed. For WFT, we also compare the efficiency of conventional one-electron basis-sets to that of newly developed explicitly correlated methods. Various ways of approaching the complete basis set limit of WFT calculations are explained, and recommendations are made for the best ways of achieving balance between the basis set size, higher-order correlation, and relativistic corrections. Applications of this work include computation of barrier heights, reaction and bond energies, electron affinities, ionization potentials, and noncovalent interactions. The second part of this thesis focuses on the problem of incorporating multi-structural effects and anharmonicity effects in the torsional modes into partition function calculations, especially by using a new multi-structural torsion (MS-T) method. Applications of the MS-T method include partition functions of molecules and radicals important for combustion research. These partition functions are used to obtain thermodynamic functions that are the most reliable results available to date for these molecules. The multi-structural approach is also applied to two kinetics problems: The hydrogen abstraction from carbon-3 of 1-butanol by hydroperoxyl radical; The 1,5-hydrogen shift isomerization of the 1-butoxyl radical. In both cases multi-structural effects play an important role in the final results.

  11. The appropriateness of density-functional theory for the calculation of molecular electronics properties.

    PubMed

    Reimers, Jeffrey R; Cai, Zheng-Li; Bilić, Ante; Hush, Noel S

    2003-12-01

    As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density-functional theory (DFT) has had widespread success throughout chemistry and solid-state physics, and it offers the possibility of fulfilling these roles. In its modern form it is an empirically parameterized approach that cannot be extended toward exact solutions in a prescribed way, ab initio. Thus, it is essential that the weaknesses of the method be identified and likely shortcomings anticipated in advance. We consider four known systematic failures of modern DFT: dispersion, charge transfer, extended pi conjugation, and bond cleavage. Their ramifications for molecular electronics applications are outlined and we suggest that great care is required when using modern DFT to partition charge flow across electrode-molecule junctions, screen applied electric fields, position molecular orbitals with respect to electrode Fermi energies, and in evaluating the distance dependence of through-molecule conductivity. The causes of these difficulties are traced to errors inherent in the types of density functionals in common use, associated with their inability to treat very long-range electron correlation effects. Heuristic enhancements of modern DFT designed to eliminate individual problems are outlined, as are three new schemes that each represent significant departures from modern DFT implementations designed to provide a priori improvements in at least one and possible all problem areas. Finally, fully semiempirical schemes based on both Hartree-Fock and Kohn-Sham theory are described that, in the short term, offer the means to avoid the inherent problems of modern DFT and, in the long term, offer competitive accuracy at dramatically reduced computational costs.

  12. Neutrinoless double-beta decay in covariant density functional theory

    SciTech Connect

    Ring, P.; Yao, J. M.; Song, L. S.; Hagino, K.; Meng, J.

    2015-10-15

    We use covariant density functional theory beyond mean field in order to describe neutrinoless double-beta decay in a fully relativistic way. The dynamic effects of particle-number and angular-momentum conservations as well as shape fluctuations of quadrupole character are taken into account within the generator coordinate method for both initial and final nuclei. The calculations are based on the full relativistic transition operator. The nuclear matrix elements (NME’s) for a large number of possible transitions are investigated. The results are compared with various non-relativistic calculations, in particular also with the density functional theory based on the Gogny force. We find that the non-relativistic approximation is justified and that the total NME’s can be well approximated by the pure axial-vector coupling term. This corresponds to a considerable reduction of the computational effort.

  13. Theory of charge transport in molecular junctions: Role of electron correlation

    NASA Astrophysics Data System (ADS)

    Chang, Yao-Wen; Jin, Bih-Yaw

    2017-04-01

    We extend the quasi-particle renormalized perturbation theory developed in our previous work [Y.-W. Chang and B.-Y. Jin, J. Chem. Phys. 141, 064111 (2014)] based on nonequilibrium Green's function techniques to study the effects of electron correlation on the charge transport process in molecular junctions. In this formalism, the single-impurity Anderson's model is used as the zeroth-order Hamiltonian of each channel orbital, and the inter-channel interactions are treated by perturbation corrections. Within this scheme, the on-channel Coulomb repulsion and the single-particle spectral line-broadening can be incorporated in the zeroth-order approximation, and thus the Coulomb blockade and coherent tunneling through individual channels can be described properly. Beyond the zeroth-order description, electron correlation can be included through the self-energy corrections in the forms of the second-Born approximation and the GW approximation. The effects of electron correlation on molecular junctions are manifested as the orbital energy correction, correlated transport process, and collisional line-broadening. As an application, we have applied the present formalism to phenyl-based molecular junctions described by the Pariser-Parr-Pople Hamiltonian. The signatures of electron correlation in the simulated current-voltage curves are identified and discussed.

  14. Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

    NASA Astrophysics Data System (ADS)

    Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

    2015-03-01

    We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

  15. Theory of electron g-tensor in bulk and quantum-well semiconductors

    NASA Astrophysics Data System (ADS)

    Lau, Wayne H.; Flatte', Michael E.

    2004-03-01

    We present quantitative calculations for the electron g-tensors in bulk and quantum-well semiconductors based on a generalized P.p envelope function theory solved in a fourteen-band restricted basis set. The dependences of g-tensor on structure, magnetic field, carrier density, temperature, and spin polarization have been explored and will be described. It is found that at temperatures of a few Kelvin and fields of a few Tesla, the g-tensors for bulk semiconductors develop quasi-steplike dependences on carrier density or magnetic field due to magnetic quantization, and this effect is even more pronounced in quantum-well semiconductors due to the additional electric quantization along the growth direction. The influence of quantum confinement on the electron g-tensors in QWs is studied by examining the dependence of electron g-tensors on well width. Excellent agreement between these calculated electron g-tensors and measurements [1-2] is found for GaAs/AlGaAs QWs. This work was supported by DARPA/ARO. [1] A. Malinowski and R. T. Harley, Phys. Rev. B 62, 2051 (2000);[2] Le Jeune et al., Semicond. Sci. Technol. 12, 380 (1997).

  16. Electronic transport properties of one dimensional lithium nanowire using density functional theory

    SciTech Connect

    Thakur, Anil; Kumar, Arun; Chandel, Surjeet; Ahluwalia, P. K.

    2015-05-15

    Single nanowire electrode devices are a unique platform for studying as energy storage devices. Lithium nanowire is of much importance in lithium ion batteries and therefore has received a great deal of attention in past few years. In this paper we investigated structural and electronic transport properties of Li nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Li nanowire are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for Li nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations correspondingly. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Agreement of bulk properties of Li with experimental values make the study of electronic and transport properties in lithium nanowires interesting because they are promising candidates as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Li nano wire indicates that Li nanowire can be used as an electrode device.

  17. A theory for optical wavelength control in short pulse free electron laser oscillators

    NASA Astrophysics Data System (ADS)

    Wilkenson, Wade F.

    1993-06-01

    The future safety of the U.S. Navy warship depends on the development of a directed energy self-defense system to keep pace with the ever-improving technology of anti-ship missiles. Two candidates are reviewed. The free electron laser (FEL) has the most advantages, but a chemical laser proposed by TRW is ready for installation on existing ships. Initial testing of issues related to directed energy use at sea can be conducted with the chemical laser. When the technology of the FEL matures, it can replace the chemical laser to provide the best possible defense in the shortest period of time. Continuous tunability is a key advantage of the FEL over the conventional laser. But since the output wavelength is dependent on electron energy, it is subject to random fluctuations originating from the beam source. At the Stanford University Superconducting (SCA) Free Electron Laser (FEL) Facility, the effects are minimized through negative feedback by changing the input electron energy proportional to the observed wavelength drift. The process is simulated by modifying a short pulse FEL numerical program to allow the resonant wavelength to vary over many passes. The physical effects behind optical wavelength control are explained. A theory for the preferential nature of the FEL to follow the resonant wavelength from longer to shorter wavelengths is presented. Finally, the response of the FEL to a rapidly changing resonant wavelength is displayed as a transfer function for the system.

  18. Electronic transport properties of one dimensional lithium nanowire using density functional theory

    NASA Astrophysics Data System (ADS)

    Thakur, Anil; Kumar, Arun; Chandel, Surjeet; Ahluwalia, P. K.

    2015-05-01

    Single nanowire electrode devices are a unique platform for studying as energy storage devices. Lithium nanowire is of much importance in lithium ion batteries and therefore has received a great deal of attention in past few years. In this paper we investigated structural and electronic transport properties of Li nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Li nanowire are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for Li nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations correspondingly. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Agreement of bulk properties of Li with experimental values make the study of electronic and transport properties in lithium nanowires interesting because they are promising candidates as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Li nano wire indicates that Li nanowire can be used as an electrode device.

  19. Density functional theory study on the ionization potentials and electron affinities of thymine-formamide complexes

    NASA Astrophysics Data System (ADS)

    Sun, Haitao; Tang, Ke; Li, Yanmin; Su, Chunfang; Zhou, Zhengyu; Wang, Zhizhong

    The effect of hydrogen bond interactions on ionization potentials (IPs) and electron affinities (EAs) of thymine-formamide complexes (T-F) have been investigated employing the density functional theory B3LYP at 6-311++G(d, p) basis set level. All complexes experience a geometrical change on either electron detachment or attachment, and the change might be facilitated or hindered according to the strength of the hydrogen-bonding interaction involved. The strength of hydrogen bonds presents an opposite changing trend on the two processes. A more important role that H-bonding interaction plays in the process of electron attachment than in the process of electron detachment can be seen by a comparison of the IPs and EAs of complexes with that of isolated thymine. Futhermore, the EAs of isolated thymine are in good agreement with the experimental values (AEA is 0.79 eV, VEA is -0.29 eV [Wetmore et al., Chem Phys Lett 2000, 322, 129]). The calculated total NPA charge distributions reveal that nearly all the negative charges locate on thymine monomer in the anions and even in the cationic states, there are a few negative charges on thymine monomer. An analysis of dissociation energies predicts the processes T-F+→ T++ F and T-F- → T- + F to be the most energetically favorable for T-F+ and T-F-, respectively. Content:text/plain; charset="UTF-8"

  20. Theory of runaway electrons in ITER: Equations, important parameters, and implications for mitigation

    SciTech Connect

    Boozer, Allen H.

    2015-03-15

    The plasma current in ITER cannot be allowed to transfer from thermal to relativistic electron carriers. The potential for damage is too great. Before the final design is chosen for the mitigation system to prevent such a transfer, it is important that the parameters that control the physics be understood. Equations that determine these parameters and their characteristic values are derived. The mitigation benefits of the injection of impurities with the highest possible atomic number Z and the slowing plasma cooling during halo current mitigation to ≳40 ms in ITER are discussed. The highest possible Z increases the poloidal flux consumption required for each e-fold in the number of relativistic electrons and reduces the number of high energy seed electrons from which exponentiation builds. Slow cooling of the plasma during halo current mitigation also reduces the electron seed. Existing experiments could test physics elements required for mitigation but cannot carry out an integrated demonstration. ITER itself cannot carry out an integrated demonstration without excessive danger of damage unless the probability of successful mitigation is extremely high. The probability of success depends on the reliability of the theory. Equations required for a reliable Monte Carlo simulation are derived.

  1. Theory of the electronic structure of substitutional semiconductor alloys: Analytical approaches

    SciTech Connect

    Zakharov, A. Yu.

    2015-07-15

    Methods of predicting the electronic structure of disordered semiconductor alloys involving mainly isoelectronic substitution are reviewed. Special emphasis is placed on analytical methods of studying currently available models of alloys. An approximate equation for the localization threshold of electronic states in the Lifshitz model is considered, and the inaccuracy of this equation is estimated. The contributions of the perturbation potential of an individual impurity and of crystal-lattice distortions in the vicinity of the impurity center are analyzed on the basis of the Faddeev equations. The contributions of intrinsic impurity potentials and volume effects to the formation of the electronic structure of semiconductor alloys are esti- mated. Methods of calculating matrix elements of the perturbation potentials of isoelectronic impurities in alloys with consideration for deformation effects are considered. The procedure of calculating the compositional dependence of the band gap of multicomponent alloys is described. A comparative analysis of various methods for predicting the formation of electronic states bound at individual isoelectronic impurities in semiconductors is conducted. The theory of the energy spectrum of charged impurities in isoelectronic alloys is presented.

  2. Monte Carlo simulation for energy deposition of an ionisation chamber based on the equivalent electron source theory and experimental verification for the theory.

    PubMed

    Ren, Xiaona; Zhang, Aiming; Song, Hailong; Hu, Zunsu; Chen, Mingjun; Wang, Guolin

    2011-07-01

    The main research described in this paper includes three sections. First, research on the response of the stainless steel ball-shaped ionisation chamber by experimental methods. Secondly, calculation of the response of the chamber with the general Monte Carlo EGS4 code in order to compare with the equivalent electron source theory by calculation methods. Finally, calculation of the response of the ionisation chamber with the equivalent electron source theory. The results show that the calculated results of the equivalent electron source theory coincide very well with those of the experiments when the atomic number of the chamber wall is close to one of the gases (such as Ar and Kr), and the calculated results coincide with those of the experiments to a certain extent when the atomic number of the chamber wall is not close to one of the gases (such as He and Xe).

  3. The electronic absorption study of imide anion radicals in terms of time dependent density functional theory.

    PubMed

    Andrzejak, Marcin; Sterzel, Mariusz; Pawlikowski, Marek T

    2005-07-01

    The absorption spectra of the N-(2,5-di-tert-butylphenyl) phthalimide (1-), N-(2,5-di-tert-butylphenyl)-1,8-naphthalimide (2-) and N-(2,5-di-tert-butylphenyl)-perylene-3,4-dicarboximide (3-) anion radicals are studied in terms of time dependent density functional theory (TDDFT). For these anion radicals a large number electronic states (from 30 to 60) was found in the visible and near-IR regions (5000-45,000 cm(-1)). In these regions the TD/B3LYP treatment at the 6-1+G* level is shown to reproduce satisfactorily the empirical absorption spectra of all three anion radicals studied. The most apparent discrepancies between purely electronic theory and the experiment could be found in the excitation region corresponding to D0-->D1 transitions in the 2- and 3- molecules. For these species we argue that the structures seen in the lowest energy part of the absorptions of the 2- and 3- species are very likely due to Franck-Condon (FC) activity of the totally symmetric vibrations not studied in this Letter.

  4. Renormalized second-oder perturbation theory for the electron correlation energy: concepts and benchmarks

    NASA Astrophysics Data System (ADS)

    Rinke, Patrick; Ren, Xinguo; Scheffler, Matthias; Scuseria, Gustavo

    2012-02-01

    We present a renormalized second-oder perturbation theory (R2PT) for the electron correlation energy that combines the random-phase approximation (RPA), second-order screened exchange (SOSEX) [1], and renormalized single excitations (rSE) [2]. These three terms all involve a summation of certain types of diagrams to infinite order, and can be viewed as a ``renormalization" of the direct, the exchange and the single excitation (SE) term of 2nd-order Rayleigh-Schr"ordinger perturbation theory based on an (approximate) Kohn-Sham reference state. A preliminary version of R2PT has been benchmarked for covalently-bonded molecular systems and chemical reaction barrier heights [3] and shows an overall well balanced performance. We have extended this, by including ``off-diagonal'' diagrams into the rSE term and expect this refined version of R2PT to be more generally applicable to electronic systems of different bonding characteristics. Extended benchmarks of van-der-Waals-bonded molecules and crystalline solids will be presented. [1] A. Gr"uneis et al., J. Chem. Phys. 131, 154115 (2009). [2] X. Ren et al., Phys. Rev. Lett. 106, 153003 (2011). [3] J. Paier et al., arXiv:cond-mat/1111.0173.

  5. Electronic structure modeling of dinuclear copper(II)-methacrylic acid complex by density functional theory.

    PubMed

    Demir, Serkan; Yolcu, Zuhal; Andaç, Omer; Büyükgüngör, Orhan; Yazicilar, Turan K

    2010-09-01

    A dinuclear centrosymmetric copper(II) complex with the formula [Cu(2)(mu-maa)(4)(maaH)(2)] has been synthesized and experimentally characterized by IR, electronic spectroscopy, and X-ray single-crystal diffractometry. Starting from experimental X-ray geometry and using antiferromagnetic singlet ground state, gas phase geometry optimization was performed by density functional hybrid (B3LYP) method with 6-31G(d) and LANL2DZ basis sets. Gas-phase vibrational frequencies and single point energy (SPE) calculations have been carried out at the geometry-optimized structure. Molecular electrostatic potential calculated at the optimized geometry and natural bond orbital analysis data have been extracted from SPE output. The gas-phase electronic transitions of the title complex were investigated by the time dependent-density functional theory (TD-DFT) approach with the same theory employing LANL2DZ basis set. Also the calculated UV-Vis based upon TD-DFT results and IR spectra were simulated for comparison with the experimental ones.

  6. Impact-parameter-dependent electronic stopping of swift ions. I. Binary theory

    NASA Astrophysics Data System (ADS)

    Schinner, A.; Sigmund, P.

    2010-01-01

    A computational scheme has been developed to estimate the mean electronic energy loss of an incident swift ion on an atomic target as a function of the impact parameter between the moving nuclei. The theoretical basis is binary stopping theory. In order to extract impact-parameter dependencies it was necessary to incorporate the spatial distribution of the target electrons. This distribution is immaterial for the stopping cross section and straggling parameter. Incorporating it into the existing formalism involves additional numerical integrations. The emphasis in the present paper is laid on verifying the reliability of the scheme. Existing theoretical estimates with comparable input are based on the Born approximation and, more or less explicitly, refer to incident protons. Since the present estimates are based on classical stopping theory, a rough inverse-Bloch correction has been developed to ensure a meaningful comparison. Good agreement is obtained in general, and where discrepancies are found, their origin, whether in the present scheme or the Born approximation, is discussed. The formalism incorporates the Barkas-Andersen effect as well as screening and shell corrections. While these effects play determining roles in the stopping cross section, illustrating their role in the impact-parameter dependence reveals interesting qualitative features, in particular in the dependence on ion charge.

  7. The electronic absorption study of imide anion radicals in terms of time dependent density functional theory

    NASA Astrophysics Data System (ADS)

    Andrzejak, Marcin; Sterzel, Mariusz; Pawlikowski, Marek T.

    2005-07-01

    The absorption spectra of the N-(2,5-di- tert-butylphenyl) phthalimide ( 1-), N-(2,5-di- tert-butylphenyl)-1,8-naphthalimide ( 2-) and N-(2,5-di- tert-butylphenyl)-perylene-3,4-dicarboximide ( 3-) anion radicals are studied in terms of time dependent density functional theory (TDDFT). For these anion radicals a large number electronic states (from 30 to 60) was found in the visible and near-IR regions (5000-45000 cm -1). In these regions the TD/B3LYP treatment at the 6-1+G* level is shown to reproduce satisfactorily the empirical absorption spectra of all three anion radicals studied. The most apparent discrepancies between purely electronic theory and the experiment could be found in the excitation region corresponding to D0→ D1 transitions in the 2- and 3- molecules. For these species we argue that the structures seen in the lowest energy part of the absorptions of the 2- and 3- species are very likely due to Franck-Condon (FC) activity of the totally symmetric vibrations not studied in this Letter.

  8. Electron Energy-Loss Spectroscopy Theory and Simulation Applied to Nanoparticle Plasmonics

    NASA Astrophysics Data System (ADS)

    Bigelow, Nicholas Walker

    In this dissertation, the capacity of electron energy-loss spectroscopy (EELS) to probe plasmons is examined in detail. EELS is shown to be able to detect both electric hot spots and Fano resonances in contrast to the prevailing knowledge prior to this work. The most detailed examination of magnetoplasmonic resonances in multi-ring structures to date and the utility of electron tomography to computational plasmonics is explored, and a new tomographic method for the reconstruction of a target is introduced. Since the observation of single-molecule surface-enhanced Raman scattering (SMSERS) in 1997, questions regarding the nature of the electromagnetic hot spots responsible for such observations still persist. A computational analysis of the electron- and photon-driven surface-plasmon resonances of monomer and dimer metal nanorods is presented to elucidate the differences and similarities between the two excitation mechanisms in a system with well understood optical properties. By correlating the nanostructure's simulated electron energy loss spectrum and loss-probability maps with its induced polarization and scattered electric field we discern how certain plasmon modes are selectively excited and how they funnel energy from the excitation source into the near- and far-field. Using a fully retarded electron-scattering theory capable of describing arbitrary three-dimensional nanoparticle geometries, aggregation schemes, and material compositions, we find that electron energy-loss spectroscopy (EELS) is able to indirectly probe the same electromagnetic hot spots that are generated by an optical excitation source. EELS is then employed in a scanning transmission electron microscope (STEM) to obtain maps of the localized surface plasmon modes of SMSERS-active nanostructures, which are resolved in both space and energy. Single-molecule character is confirmed by the bianalyte approach using two isotopologues of Rhodamine 6G. The origins of this observation are explored

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

    NASA Technical Reports Server (NTRS)

    Scudder, J. D.; Olbert, S.

    1979-01-01

    A kinetic theory for the velocity distribution of solar wind electrons which illustrates the global and local properties of the solar wind expansion is proposed. By means of the Boltzmann equation with the Krook collision operator accounting for Coulomb collisions, it is found that Coulomb collisions determine the population and shape of the electron distribution function in both the thermal and suprathermal energy regimes. For suprathermal electrons, the cumulative effects of Coulomb interactions are shown to take place on the scale of the heliosphere itself, whereas the Coulomb interactions of thermal electrons occur on a local scale near the point of observation (1 AU). The bifurcation of the electron distribution between thermal and suprathermal electrons is localized to the deep solar corona (1 to 10 solar radii).

  10. Theory of electronic polarization and localization in insulators with applications to solid hydrogen

    NASA Astrophysics Data System (ADS)

    Souza, Ivo Nuno Saldanha Do Rosario E.

    A theory is formulated, and practical expressions are derived, for the full quantum-mechanical distribution of the intrinsic macroscopic polarization of an insulator in terms of the ground state wave function. The formalism applies to an insulating system of N electrons obeying twisted boundary conditions over a finite volume. The central quantity is a cumulant generating function which yields, upon successive differentiation, all the cumulants and moments of the probability distribution of an appropriately defined center of mass X/N of the electrons ( X=SN i=1xi ). The first moment is the average polarization, where we recover the well-known Berry phase expression. The second cumulant gives the mean-square fluctuation of the polarization, which defines an electronic localization length squared x2m along each direction m:x2m= X2m -Xm 2/N . It can be expressed in terms of a metric, which measures the infinitesimal distance between quantum states in a Hilbert space parametrized by the twisted boundary conditions. The fluctuation-dissipation relation is used to show that in the thermodynamic limit x2m diverges when the system becomes metallic and is a finite, measurable quantity in the insulating state, related to the optical gap by x2m≤ℎ2 /2meEg . In noninteracting systems x2m is related to the spread of the Wannier functions, and this picture is generalized to correlated insulators by defining the many-body analog of Wannier functions. In the limit of large N the maximally-localized many-body Wannier functions become localized in disconnected regions of the high-dimensional configuration space of the N electrons, establishing a direct connection with Kohn's theory of the insulating state. By recasting the generating function in terms of these functions, it is shown that macroscopic polarization results from the localized character of an insulating wave function in configuration space. The Berry phase theory is used to compute the Born effective charges in

  11. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.

    PubMed

    Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H

    2014-05-28

    Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem

  12. Theory of Microwave Instability and Coherent Synchrotron Radiation in Electron Storage Rings

    SciTech Connect

    Cai, Y.; /SLAC

    2011-12-09

    Bursting of coherent synchrotron radiation has been observed and in fact used to generate THz radiation in many electron storage rings. In order to understand and control the bursting, we return to the study of the microwave instability. In this paper, we will report on the theoretical understanding, including recent developments, of the microwave instability in electron storage rings. The historical progress of the theories will be surveyed, starting from the dispersion relation of coasting beams, to the work of Sacherer on a bunched beam, and ending with the Oide and Yokoya method of discretization. This theoretical survey will be supplemented with key experimental results over the years. Finally, we will describe the recent theoretical development of utilizing the Laguerre polynomials in the presence of potential-well distortion. This self-consistent method will be applied to study the microwave instability driven the impedances due to the coherent synchrotron radiation. Over the past quarter century, there has been steady progress toward smaller transverse emittances in electron storage rings used for synchrotron light sources, from tens of nm decades ago to the nm range recently. In contrast, there is not much progress made in the longitudinal plane. For an electron bunch in a typical ring, its relative energy spread {sigma}{sub {delta}} remains about 10{sup -3} and its length {sigma}{sub z} is still in between 5 mm to 10 mm. Now the longitudinal emittance ({sigma}{sub {delta}}{sigma}{sub z}) becomes a factor of thousand larger than those in the transverse dimensions. In this paper, we will address questions of: How short a bunch can be? What is the fundamental limit? If there is a limit, is there any mitigation method? Since the synchrotron radiation is so fundamental in electron storage rings, let us start with the coherent synchrotron radiation (CSR).

  13. A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitrones with ketenes.

    PubMed

    Ríos-Gutiérrez, Mar; Darù, Andrea; Tejero, Tomás; Domingo, Luis R; Merino, Pedro

    2017-02-21

    The [3 + 2] cycloaddition (32CA) reaction between nitrones and ketenes has been studied within the Molecular Electron Density Theory (MEDT) at the Density Functional Theory (DFT) MPWB1K/6-311G(d,p) computational level. Analysis of the conceptual DFT reactivity indices allows the explanation of the reactivity, and the chemo- and regioselectivity experimentally observed. The particular mechanism of this 32CA reaction involving low electrophilic ketenes has been elucidated by using a bonding evolution theory (BET) study. It is determined that this reaction takes place in one kinetic step only but in a non-concerted manner since two stages are clearly identified. Indeed, the formation of the second C-O bond begins when the first O-C bond is already formed. This study has also been applied to predict the reactivity of nitrones with highly electrophilic ketenes. Interestingly, this study predicts a switch to a two-step mechanism due to the higher polar character of this zw-type 32CA reaction. In both cases, BET supports the non-concerted nature of the 32CA reactions between nitrones and ketenes.

  14. Asymptotic Near Nucleus Structure of the Electron-Interaction Potential in Local Effective Potential Theories

    NASA Astrophysics Data System (ADS)

    Sahni, Viraht; Qian, Zhixin

    2007-03-01

    In previous work, it has been shown that for spherically symmetric or sphericalized systems, the asymptotic near nucleus structure of the electron-interaction potential is vee(r) = vee(0) + βr + γr^2. In this paper we prove via time-independent Quantal Density Functional Theory[1](Q-DFT): (i) correlations due to the Pauli exclusion principle and Coulomb repulsion do not contribute to the linear structure;(ii) these Pauli and Coulomb correlations contribute quadratically; (iii) the linear structure is solely due to Correlation-Kinetic effects, the coefficient β being determined analytically. By application of adiabatic coupling constant perturbation theory via QDFT we further prove: (iv) the Kohn-Sham (KS-DFT) `exchange' potential vx(r) approaches the nucleus linearly, this structure being due solely to lowest- order Correlation-Kinetic effects: (v) the KS-DFT `correlation' potential vc(r) also approaches the nucleus linearly, being solely due to higher-order Correlation-Kinetic contributions. The above conclusions are equally valid for system of arbitrary symmetry, provided spherical averages of the properties are employed. 1 Quantal Density Functional Theory, V. Sahni (Springer-Verlag 2004)

  15. Current-density functional theory of the friction of ions in an interacting electron gas.

    NASA Astrophysics Data System (ADS)

    Nazarov, V. U.; Pitarke, J. M.; Takada, Y.; Vignale, G.; Chang, Y.-C.

    2007-03-01

    Recently [1], the dynamical contribution to the friction coefficient of an electron gas for ions has been obtained quite generally in terms of the exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT). To implement this approach practically, an efficient approximation, like the local-density approximation (LDA), is needed for the dynamical xc kernel. It is, however, known that the scalar xc kernel of the TDDFT is a nonlocal quantity for which the LDA is not only inaccurate, but also contradictory [2]. Here we recast the theory into the terms of the tensorial xc kernel of the current-density functional theory [3] in which form the LDA can be applied. Our numerical results are in a considerably better agreement with the experimental stopping power of Al than it has been the case within the LDA to the TDDFT. [1] V.U.Nazarov et al., Phys. Rev. B71, 121106 (2005). [2] G.Vignale, Phys. Lett. A209, 206 (1995). [3] G.Vignale and W.Kohn, Phys. Rev. Lett. 77, 2037 (1996).

  16. Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks

    NASA Astrophysics Data System (ADS)

    Ren, Xinguo; Rinke, Patrick; Scuseria, Gustavo E.; Scheffler, Matthias

    2013-07-01

    We present a renormalized second-order perturbation theory (rPT2), based on a Kohn-Sham (KS) reference state, for the electron correlation energy that includes the random-phase approximation (RPA), second-order screened exchange (SOSEX), and renormalized single excitations (rSE). These three terms all involve a summation of certain types of diagrams to infinite order, and can be viewed as ``renormalization'' of the second-order direct, exchange, and single-excitation (SE) terms of Rayleigh-Schrödinger perturbation theory based on a KS reference. In this work, we establish the concept of rPT2 and present the numerical details of our SOSEX and rSE implementations. A preliminary version of rPT2, in which the renormalized SE (rSE) contribution was treated approximately, has already been benchmarked for molecular atomization energies and chemical reaction barrier heights and shows a well-balanced performance [J. Paier , New J. Phys.1367-263010.1088/1367-2630/14/4/043002 14, 043002 (2012)]. In this work, we present a refined version of rPT2, in which we evaluate the rSE series of diagrams rigorously. We then extend the benchmark studies to noncovalent interactions, including the rare-gas dimers, and the S22 and S66 test sets, as well as the cohesive energy of small copper clusters, and the equilibrium geometry of 10 diatomic molecules. Despite some remaining shortcomings, we conclude that rPT2 gives an overall satisfactory performance across different electronic situations, and is a promising step towards a generally applicable electronic-structure approach.

  17. Arrow diagram theory for non-orthogonal electronic groups: the continued fractions method.

    PubMed

    Wang, Yu; Kantorovich, Lev

    2009-11-25

    The group function theory by Tolpygo and McWeeny is a useful tool in treating quantum systems that can be represented as a set of localized electronic groups (e.g. atoms, molecules or bonds). It provides a general means of taking into account intra-correlation effects inside the groups without assuming that the interaction between the groups is weak. For non-orthogonal group functions the arrow diagram (AD) technique provides a convenient procedure for calculating matrix elements [Formula: see text] of arbitrary symmetrical operators [Formula: see text] which are needed, for example, for calculating the total energy of the system or its electron density. The total wavefunction of the system [Formula: see text] is represented as an antisymmetrized product of non-orthogonal electron group functions Φ(I) of each group I in the system. However, application of the AD theory to extended (e.g. infinite) systems (such as biological molecules or crystals) is not straightforward, since the calculation of the mean value of an operator requires that each term of the diagram expansion be divided by the normalization integral S = ⟨Ψ|Ψ⟩ which is given by an AD expansion as well. In our previous work, we cast the mean value [Formula: see text] of a symmetrical operator [Formula: see text] in the form of an AD expansion which is a linear combination of linked (connected) ADs multiplied by numerical pre-factors. To obtain the pre-factors, a method based on power series expansion with respect to overlap was developed and tested for a simple 1D Hartree-Fock (HF) ring model. In the present paper this method is first tested on a 2D HF model, and we find that the power series expansion for the pre-factors converges extremely slowly to the exact solution. Instead, we suggest another, more powerful, method based on a continued fraction expansion of the pre-factors that approaches the exact solution much faster. The method is illustrated on the calculation of the electron density

  18. Understanding the Unique Electronic Properties of Nano Structures Using Photoemission Theory

    PubMed Central

    Kwon, Soonnam; Choi, Won Kook

    2015-01-01

    Newly emerging experimental techniques such as nano-ARPES are expected to provide an opportunity to measure the electronic properties of nano-materials directly. However, the interpretation of the spectra is not simple because it must consider quantum mechanical effects related to the measurement process itself. Here, we demonstrate a novel approach that can overcome this problem by using an adequate simulation to corroborate the experimental results. Ab initio calculation on arbitrarily-shaped or chemically ornamented nano-structures is elaborately correlated to photoemission theory. This correlation can be directly exploited to interpret the experimental results. To test this method, a direct comparison was made between the calculation results and experimental results on highly-oriented pyrolytic graphite (HOPG). As a general extension, the unique electronic structures of nano-sized graphene oxide and features from the experimental result of black phosphorous (BP) are disclosed for the first time as supportive evidence of the usefulness of this method. This work pioneers an approach to intuitive and practical understanding of the electronic properties of nano-materials. PMID:26634647

  19. Exact Factorization-Based Density Functional Theory of Electrons and Nuclei

    NASA Astrophysics Data System (ADS)

    Requist, Ryan; Gross, E. K. U.

    2016-11-01

    The ground state energy of a system of electrons (r =r1,r2,…) and nuclei (R =R1,R2,… ) is proven to be a variational functional of the electronic density n (r ,R ) and paramagnetic current density jp(r ,R ) conditional on R , the nuclear wave function χ (R ), an induced vector potential Aμ(R ) and a quantum geometric tensor Tμ ν(R ) . n , jp, Aμ and Tμ ν are defined in terms of the conditional electronic wave function ΦR(r ). The ground state (n ,jp,χ ,Aμ,Tμ ν) can be calculated by solving self-consistently (i) conditional Kohn-Sham equations containing effective scalar and vector potentials vs(r ) and Axc(r ) that depend parametrically on R , (ii) the Schrödinger equation for χ (R ), and (iii) Euler-Lagrange equations that determine Tμ ν. The theory is applied to the E ⊗e Jahn-Teller model.

  20. Electronic and magnetic properties of silicon supported organometallic molecular wires: a density functional theory (DFT) study.

    PubMed

    Liu, Xia; Tan, Yingzi; Li, Xiuling; Wu, Xiaojun; Pei, Yong

    2015-08-28

    The electronic and magnetic properties of transition metal (TM = Sc, Ti, V, Cr and Mn) atom incorporated single and double one-dimensional (1D) styrene molecular wires confined on the hydrogen-terminated Si(100) surface are explored for the first time by means of spin-polarized density functional theory, denoted as Si-[TM(styrene)]. It is unveiled that TM atoms bind asymmetrically to the adjacent phenyl rings, which leads to novel electronic and magnetic properties in stark contrast to the well-studied gas phase TM-benzene molecular wires. Si-[Mn(styrene)]∞ and Si-[Cr(styrene)]∞ single molecular wires (SMWs) are a ferromagnetic semiconductor and half metal, respectively. Creation of H-atom defects on the silicon surface can introduce an impurity metallic band, which leads to novel half-metallic magnetism of a Si-[Mn(styrene)]∞ system. Moreover, double molecular wires (DMWs) containing two identical or hetero SMWs are theoretically designed. The [Mn(styrene)]∞-[Cr(styrene)]∞ DMW exhibits half-metallic magnetism where the spin-up and spin-down channels are contributed by two single molecular wires. Finally, we demonstrate that introducing a TM-defect may significantly affect the electronic structure and magnetic properties of molecular wires. These studies provide new insights into the structure and properties of surface supported 1-D sandwiched molecular wires and may inspire the future experimental synthesis of substrate confined organometallic sandwiched molecular wires.

  1. Understanding the Unique Electronic Properties of Nano Structures Using Photoemission Theory

    NASA Astrophysics Data System (ADS)

    Kwon, Soonnam; Choi, Won Kook

    2015-12-01

    Newly emerging experimental techniques such as nano-ARPES are expected to provide an opportunity to measure the electronic properties of nano-materials directly. However, the interpretation of the spectra is not simple because it must consider quantum mechanical effects related to the measurement process itself. Here, we demonstrate a novel approach that can overcome this problem by using an adequate simulation to corroborate the experimental results. Ab initio calculation on arbitrarily-shaped or chemically ornamented nano-structures is elaborately correlated to photoemission theory. This correlation can be directly exploited to interpret the experimental results. To test this method, a direct comparison was made between the calculation results and experimental results on highly-oriented pyrolytic graphite (HOPG). As a general extension, the unique electronic structures of nano-sized graphene oxide and features from the experimental result of black phosphorous (BP) are disclosed for the first time as supportive evidence of the usefulness of this method. This work pioneers an approach to intuitive and practical understanding of the electronic properties of nano-materials.

  2. Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory

    NASA Astrophysics Data System (ADS)

    Walsh, Aron; Watson, Graeme W.

    2004-12-01

    Density functional theory calculations have been performed on SnO in the litharge, herzenbergite, and rocksalt crystal structures. An asymmetric electron distribution was found around the Sn atoms in litharge and herzenbergite SnO which could be ascribed to a Sn5s2 sterically active “lone pair.” Analysis of the electronic structure shows that the states responsible for the asymmetric Sn electron distribution are due to the coupling of unfilled Sn(5p) with the antibonding combination arising from interaction of Sn(5s) and O(2p) . The coupling of Sn(5p) was found to be active in both the formation of the asymmetric density and the stabilization of the litharge and herzenbergite phases. Due to the symmetry of the interaction the coupling of Sn(5p) with the antibonding states can only take place on distorted Sn sites, explaining the absence of an asymmetry in the rocksalt structure. In contrast to the classical view that the Sn(II) “lone pair” forms directly through hybridization of Sn5s and 5p , our calculations confirm for the first time, through COOP analysis, that it is only through the interaction of the oxygen 2p states that formation of the asymmetric density is achieved.

  3. Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory

    NASA Astrophysics Data System (ADS)

    Putaja, A.; Eich, F. G.; Baldsiefen, T.; Räsänen, E.

    2016-03-01

    Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced-density-matrix-functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form f (n ,n') =(nn')α for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power α to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition n (k )<1 for all wave vectors k . The results refine the constraints previously obtained from trial momentum distributions. We also compute the values for α that yield the exact correlation energy and its kinetic part for both the three- and two-dimensional electron gas. In both systems, narrow regimes of validity and accuracy are found at α ≳0.6 and at rs≳10 for the density parameter, corresponding to relatively low densities.

  4. Electronic structures and optical properties of TiO2: Improved density-functional-theory investigation

    NASA Astrophysics Data System (ADS)

    Gong, Sai; Liu, Bang-Gui

    2012-05-01

    TiO2 has been recently used to realize high-temperature ferromagnetic semiconductors. In fact, it has been widely used for a long time as white pigment and sunscreen because of its whiteness, high refractive index, and excellent optical properties. However, its electronic structures and the related properties have not been satisfactorily understood. Here, we use Tran and Blaha's modified Becke-Johnson (TB-mBJ) exchange potential (plus a local density approximation correlation potential) within the density functional theory to investigate electronic structures and optical properties of rutile and anatase TiO2. Our comparative calculations show that the energy gaps obtained from mBJ method agree better with the experimental results than that obtained from local density approximation (LDA) and generalized gradient approximation (GGA), in contrast with substantially overestimated values from many-body perturbation (GW) calculations. As for optical dielectric functions (both real and imaginary parts), refractive index, and extinction coefficients as functions of photon energy, our mBJ calculated results are in excellent agreement with the experimental curves. Our further analysis reveals that these excellent improvements are achieved because mBJ potential describes accurately the energy levels of Ti 3d states. These results should be helpful to understand the high temperature ferromagnetism in doped TiO2. This approach can be used as a standard to understand electronic structures and the related properties of such materials as TiO2.

  5. Density functional theory study of mixed-phase TiO₂: heterostructures and electronic properties.

    PubMed

    Li, Wei-Kun; Hu, Peijun; Lu, Guanzhong; Gong, Xue-Qing

    2014-04-01

    In this work, density functional theory calculations have been performed to study the geometric, electronic, and energetic properties of two-phase TiO₂ composites built by joining two single-phase TiO₂ slabs, aiming at verifying possible improvement of the photo-activities of the composites through phase separation of excitons. We find that such desired electronic properties can be determined by several factors. When both the HOMO and LUMO levels of one of the two single-phase TiO₂ slabs are higher than the corresponding ones of the other, the composite may have native electronic structures with phase-separated HOMO-LUMO states, especially when the two slabs exhibit highly matched surface lattices. For those pairs of TiO₂ slabs with the HOMO and LUMO levels of one phase being within the range of those of the other, though the energetically favored composite give HOMO-LUMO states within one phase, one may still be able to separate them and move the HOMO state to the interface region by destabilizing the interactions between the two slabs.

  6. Density-functional theory of interacting electrons in inhomogeneous quantum wires

    NASA Astrophysics Data System (ADS)

    Abedinpour, Saeed H.; Polini, Marco; Xianlong, Gao; Tosi, Mario P.

    2007-03-01

    Motivated by the experimental evidence of electron localization in cleaved edge overgrowth quantum wires and by the recent interest in the development of density-functional schemes for inhomogeneous Luttinger and Luther-Emery liquids, we present a novel density-functional study of a few interacting electrons confined by power-law external potentials into a short portion of a thin quantum wire. The theory employs the quasi-one-dimensional (Q1D) homogeneous electron liquid as the reference system and transfers the appropriate Q1D ground-state correlations to the confined inhomogeneous system through a suitable local-density approximation (LDA) to the exchange and correlation energy functional. The LDA describes accurately ``liquid-like'' phases at weak coupling but fails in describing the emergence of ``Wigner molecules'' at strong coupling. A local spin-density approximation allowing for the formation of antiferromagnetic quasi-order with increasing coupling strength is proposed as a first step to overcome this problem.

  7. Electronic structure theory based study of proline interacting with gold nano clusters.

    PubMed

    Rai, Sandhya; Singh, Harjinder

    2013-10-01

    Interaction between metal nanoparticles and biomolecules is important from the view point of developing and designing biosensors. Studies on proline tagged with gold nanoclusters are reported here using density functional theory (DFT) calculations for its structural, electronic and bonding properties. Geometries of the complexes are optimized using the PBE1PBE functional and mixed basis set, i. e., 6-311++G for the amino acid and SDD for the gold clusters. Equilibrium configurations are analyzed in terms of interaction energies, molecular orbitals and charge density. The complexes associated with cluster composed of an odd number of Au atoms show higher stability. Marked decrease in the HOMO-LUMO gaps is observed on complexation. Major components of interaction between the two moieties are: the anchoring N-Au and O-Au bond; and the non covalent interactions between Au and N-H or O-H bonds. The electron affinities and vertical ionization potentials for all complexes are calculated. They show an increased value of electron affinity and ionization potential on complexation. Natural bond orbital (NBO) analysis reveals a charge transfer between the donor (proline) and acceptor (gold cluster). The results indicate that the nature of interaction between the two moieties is partially covalent. Our results will be useful for further experimental studies and may be important for future applications.

  8. The classical point electron in Colombeau's theory of nonlinear generalized functions

    SciTech Connect

    Gsponer, Andre

    2008-10-15

    The electric and magnetic fields of a pole-dipole singularity attributed to a point-electron singularity in the Maxwell field are expressed in a Colombeau algebra of generalized functions. This enables one to calculate dynamical quantities quadratic in the fields which are otherwise mathematically ill-defined: the self-energy (i.e., 'mass'), the self-angular momentum (i.e., 'spin'), the self-momentum (i.e., 'hidden momentum'), and the self-force. While the total self-force and self-momentum are zero, therefore ensuring that the electron singularity is stable, the mass and spin are diverging integrals of {delta}{sup 2}-functions. Yet, after renormalization according to standard prescriptions, the expressions for mass and spin are consistent with quantum theory, including the requirement of a gyromagnetic ratio greater than 1. The most striking result, however, is that the electric and magnetic fields differ from the classical monopolar and dipolar fields by {delta}-function terms which are usually considered as insignificant, while in a Colombeau algebra these terms are precisely the sources of the mechanical mass and spin of the electron singularity.

  9. The classical point electron in Colombeau's theory of nonlinear generalized functions

    NASA Astrophysics Data System (ADS)

    Gsponer, Andre

    2008-10-01

    The electric and magnetic fields of a pole-dipole singularity attributed to a point-electron singularity in the Maxwell field are expressed in a Colombeau algebra of generalized functions. This enables one to calculate dynamical quantities quadratic in the fields which are otherwise mathematically ill-defined: the self-energy (i.e., "mass"), the self-angular momentum (i.e., "spin"), the self-momentum (i.e., "hidden momentum"), and the self-force. While the total self-force and self-momentum are zero, therefore ensuring that the electron singularity is stable, the mass and spin are diverging integrals of δ2-functions. Yet, after renormalization according to standard prescriptions, the expressions for mass and spin are consistent with quantum theory, including the requirement of a gyromagnetic ratio greater than 1. The most striking result, however, is that the electric and magnetic fields differ from the classical monopolar and dipolar fields by δ-function terms which are usually considered as insignificant, while in a Colombeau algebra these terms are precisely the sources of the mechanical mass and spin of the electron singularity.

  10. Structure refinement using precession electron diffraction tomography and dynamical diffraction: theory and implementation.

    PubMed

    Palatinus, Lukáš; Petříček, Václav; Corrêa, Cinthia Antunes

    2015-03-01

    Accurate structure refinement from electron-diffraction data is not possible without taking the dynamical-diffraction effects into account. A complete three-dimensional model of the structure can be obtained only from a sufficiently complete three-dimensional data set. In this work a method is presented for crystal structure refinement from the data obtained by electron diffraction tomography, possibly combined with precession electron diffraction. The principle of the method is identical to that used in X-ray crystallography: data are collected in a series of small tilt steps around a rotation axis, then intensities are integrated and the structure is optimized by least-squares refinement against the integrated intensities. In the dynamical theory of diffraction, the reflection intensities exhibit a complicated relationship to the orientation and thickness of the crystal as well as to structure factors of other reflections. This complication requires the introduction of several special parameters in the procedure. The method was implemented in the freely available crystallographic computing system Jana2006.

  11. Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Endo, Kazunaka

    2016-02-01

    In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO2, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations.

  12. On the theory of temporal aberrations for electron optical imaging systems by using direct integral method

    NASA Astrophysics Data System (ADS)

    Zhou, Liwei; Li, Yuan; Zhang, Zhiquan; Monastyrskiy, Mikhail A.; Schelev, Mikhail Y.

    2005-03-01

    A new approach to the theory of temporal aberration for the dynamic electron optical imaging systems is given in the present paper. A new definition of temporal aberrations is given in which a certain initial energy of electron emission along the axial direction ɛz1(0<=ɛz1<=ɛ0max) is considered. A new method to calculate the temporal aberration coefficients of dynamic electron optical imaging system, which is named "Direct Integral Method", is also presented. All of the formulae of the temporal aberration coefficients deduced from "Direct Integral Method" and "-Variation Method" have been verified by an electrostatic concentric spherical system model, and contrasted with the analytical solutions. Results show that these two methods have got identical solution and the solutions of temporal aberration coefficients of first and second-order are the same with the analytical solutions. Thus it can be concluded these two methods given by us are equivalent and correct, but the "Direct Integral Method" is related to solve integral expressions, which is more convenient for computation and could be suggested to use in the practical design.

  13. The effective field theory of dark matter direct detection

    SciTech Connect

    Fitzpatrick, A. Liam; Haxton, Wick; Katz, Emanuel; Lubbers, Nicholas; Xu, Yiming

    2013-02-01

    We extend and explore the general non-relativistic effective theory of dark matter (DM) direct detection. We describe the basic non-relativistic building blocks of operators and discuss their symmetry properties, writing down all Galilean-invariant operators up to quadratic order in momentum transfer arising from exchange of particles of spin 1 or less. Any DM particle theory can be translated into the coefficients of an effective operator and any effective operator can be simply related to most general description of the nuclear response. We find several operators which lead to novel nuclear responses. These responses differ significantly from the standard minimal WIMP cases in their relative coupling strengths to various elements, changing how the results from different experiments should be compared against each other. Response functions are evaluated for common DM targets — F, Na, Ge, I, and Xe — using standard shell model techniques. We point out that each of the nuclear responses is familiar from past studies of semi-leptonic electroweak interactions, and thus potentially testable in weak interaction studies. We provide tables of the full set of required matrix elements at finite momentum transfer for a range of common elements, making a careful and fully model-independent analysis possible. Finally, we discuss embedding non-relativistic effective theory operators into UV models of dark matter.

  14. Itinerant ferromagnetism in actinide 5 f -electron systems: Phenomenological analysis with spin fluctuation theory

    NASA Astrophysics Data System (ADS)

    Tateiwa, Naoyuki; Pospíšil, Jiří; Haga, Yoshinori; Sakai, Hironori; Matsuda, Tatsuma D.; Yamamoto, Etsuji

    2017-07-01

    We have carried out an analysis of magnetic data in 69 uranium, 7 neptunium, and 4 plutonium ferromagnets with the spin fluctuation theory developed by Takahashi [Y. Takahashi, J. Phys. Soc. Jpn. 55, 3553 (1986), 10.1143/JPSJ.55.3553]. The basic and spin fluctuation parameters of the actinide ferromagnets are determined and the applicability of the spin fluctuation theory to actinide 5 f system has been discussed. Itinerant ferromagnets of the 3 d transition metals and their intermetallics follow a generalized Rhodes-Wohlfarth relation between peff/ps and TC/T0 , viz., peff/ps∝(TC/T0) -3 /2 . Here, ps, peff, TC, and T0 are the spontaneous and effective magnetic moments, the Curie temperature, and the width of spin fluctuation spectrum in energy space, respectively. The same relation is satisfied for TC/T0<1.0 in the actinide ferromagnets. However, the relation is not satisfied in a few ferromagnets with TC/T0˜1.0 that corresponds to local moment system in the spin fluctuation theory. The deviation from the theoretical relation may be due to several other effects not included in the spin fluctuation theory such as the crystalline electric field effect on the 5 f electrons from ligand atoms. The value of the spontaneous magnetic moment ps increases linearly as a function of TC/T0 in the uranium and neptunium ferromagnets below (TC/T0)kink=0.32 ±0.02 , where a kink structure appears in relation between the two quantities. ps increases more weakly above (TC/T0)kink. A possible interpretation with the TC/T0 dependence of ps is given.

  15. MOND as the weak field limit of an extended metric theory of gravity with torsion

    NASA Astrophysics Data System (ADS)

    Barrientos, E.; Mendoza, S.

    2017-08-01

    In this article we construct a relativistic extended metric theory of gravity, for which its weak field limit reduces to the non-relativistic MOdified Newtonian Dynamics regime of gravity. The theory is fully covariant and local. The way to achieve this is by introducing torsion in the description of gravity as well as with the addition of a particular function of the matter Lagrangian into the gravitational action.

  16. Potential application of item-response theory to interpretation of medical codes in electronic patient records

    PubMed Central

    2011-01-01

    Background Electronic patient records are generally coded using extensive sets of codes but the significance of the utilisation of individual codes may be unclear. Item response theory (IRT) models are used to characterise the psychometric properties of items included in tests and questionnaires. This study asked whether the properties of medical codes in electronic patient records may be characterised through the application of item response theory models. Methods Data were provided by a cohort of 47,845 participants from 414 family practices in the UK General Practice Research Database (GPRD) with a first stroke between 1997 and 2006. Each eligible stroke code, out of a set of 202 OXMIS and Read codes, was coded as either recorded or not recorded for each participant. A two parameter IRT model was fitted using marginal maximum likelihood estimation. Estimated parameters from the model were considered to characterise each code with respect to the latent trait of stroke diagnosis. The location parameter is referred to as a calibration parameter, while the slope parameter is referred to as a discrimination parameter. Results There were 79,874 stroke code occurrences available for analysis. Utilisation of codes varied between family practices with intraclass correlation coefficients of up to 0.25 for the most frequently used codes. IRT analyses were restricted to 110 Read codes. Calibration and discrimination parameters were estimated for 77 (70%) codes that were endorsed for 1,942 stroke patients. Parameters were not estimated for the remaining more frequently used codes. Discrimination parameter values ranged from 0.67 to 2.78, while calibration parameters values ranged from 4.47 to 11.58. The two parameter model gave a better fit to the data than either the one- or three-parameter models. However, high chi-square values for about a fifth of the stroke codes were suggestive of poor item fit. Conclusion The application of item response theory models to coded

  17. Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

    NASA Astrophysics Data System (ADS)

    Hirayama, Motoaki; Miyake, Takashi; Imada, Masatoshi; Biermann, Silke

    2017-08-01

    We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees of freedom in a controlled way by a perturbative scheme, we construct an effective Hamiltonian for a restricted low-energy target space incorporating the effects of high-energy degrees of freedom in an effective manner. The resulting effective Hamiltonian can afterwards be solved by accurate many-body solvers. We improve this "multiscale ab initio scheme for correlated electrons" (MACE) primarily in two directions by elaborating and combining two frameworks developed by Hirayama et al. [M. Hirayama, T. Miyake, and M. Imada, Phys. Rev. B 87, 195144 (2013), 10.1103/PhysRevB.87.195144] and Casula et al. [M. Casula, P. Werner, L. Vaugier, F. Aryasetiawan, T. Miyake, A. J. Millis, and S. Biermann, Phys. Rev. Lett. 109, 126408 (2012), 10.1103/PhysRevLett.109.126408]: (1) Double counting of electronic correlations between the DFT and the low-energy solver is avoided by using the constrained G W scheme; and (2) the frequency dependent interactions emerging from the partial trace summation are successfully separated into a nonlocal part that is treated following ideas by Hirayama et al. and a local part treated nonperturbatively in the spirit of Casula et al. and are incorporated into the renormalization of the low-energy dispersion. The scheme is favorably tested on the example of SrVO3.

  18. Alpha particles in effective field theory

    SciTech Connect

    Caniu, C.

    2014-11-11

    Using an effective field theory for alpha (α) particles at non-relativistic energies, we calculate the strong scattering amplitude modified by Coulomb corrections for a system of two αs. For the strong interaction, we consider a momentum-dependent interaction which, in contrast to an energy dependent interaction alone [1], could be more useful in extending the theory to systems with more than two α particles. We will present preliminary results of our EFT calculations for systems with two alpha particles.

  19. Bridging experiment and theory: a template for unifying NMR data and electronic structure calculations.

    PubMed

    Brown, David M L; Cho, Herman; de Jong, Wibe A

    2016-01-01

    The testing of theoretical models with experimental data is an integral part of the scientific method, and a logical place to search for new ways of stimulating scientific productivity. Often experiment/theory comparisons may be viewed as a workflow comprised of well-defined, rote operations distributed over several distinct computers, as exemplified by the way in which predictions from electronic structure theories are evaluated with results from spectroscopic experiments. For workflows such as this, which may be laborious and time consuming to perform manually, software that could orchestrate the operations and transfer results between computers in a seamless and automated fashion would offer major efficiency gains. Such tools also promise to alter how researchers interact with data outside their field of specialization by, e.g., making raw experimental results more accessible to theorists, and the outputs of theoretical calculations more readily comprehended by experimentalists. An implementation of an automated workflow has been developed for the integrated analysis of data from nuclear magnetic resonance (NMR) experiments and electronic structure calculations. Kepler (Altintas et al. 2004) open source software was used to coordinate the processing and transfer of data at each step of the workflow. This workflow incorporated several open source software components, including electronic structure code to compute NMR parameters, a program to simulate NMR signals, NMR data processing programs, and others. The Kepler software was found to be sufficiently flexible to address several minor implementation challenges without recourse to other software solutions. The automated workflow was demonstrated with data from a [Formula: see text] NMR study of uranyl salts described previously (Cho et al. in J Chem Phys 132:084501, 2010). The functional implementation of an automated process linking NMR data with electronic structure predictions demonstrates that modern software

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

    SciTech Connect

    Nascimento, Daniel R.; DePrince, A. Eugene

    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 of 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.

  1. Electronic and magnetic properties of yttrium-doped silicon carbide nanotubes: Density functional theory investigations

    SciTech Connect

    Khaira, Jobanpreet S.; Jain, Richa N.; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

    2015-06-24

    The electronic structure of yttrium-doped Silicon Carbide Nanotubes has been theoretically investigated using first principles density functional theory (DFT). Yttrium atom is bonded strongly on the surface of the nanotube with a binding energy of 2.37 eV and prefers to stay on the hollow site at a distance of around 2.25 Å from the tube. The semi-conducting nanotube with chirality (4, 4) becomes half mettalic with a magnetic moment of 1.0 µ{sub B} due to influence of Y atom on the surface. There is strong hybridization between d orbital of Y with p orbital of Si and C causing a charge transfer from d orbital of the Y atom to the tube. The Fermi level is shifted towards higher energy with finite Density of States for only upspin channel making the system half metallic and magnetic which may have application in spintronic devices.

  2. Density functional theory for d- and f-electron materials and compounds

    SciTech Connect

    Mattson, Ann E.; Wills, John M.

    2016-02-12

    Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystem functional scheme is one of the few schemes that can still be used for constructing functional approximations.

  3. A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol.

    PubMed

    Frau, Juan; Muñoz, Francisco; Glossman-Mitnik, Daniel

    2016-12-01

    The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have been studied by resorting to the latest family of Minnesota density functionals. The chemical reactivity descriptors have been calculated through Molecular Electron Density Theory encompassing Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices, the dual descriptor f ( 2 ) ( r ) and the electrophilic and nucleophilic Parr functions. The validity of "Koopmans' theorem in DFT" has been assessed by means of a comparison between the descriptors calculated through vertical energy values and those arising from the HOMO and LUMO values.

  4. Theory of proton-coupled electron transfer in energy conversion processes.

    PubMed

    Hammes-Schiffer, Sharon

    2009-12-21

    Proton-coupled electron transfer (PCET) reactions play an essential role in a broad range of energy conversion processes, including photosynthesis and respiration. These reactions also form the basis of many types of solar fuel cells and electrochemical devices. Recent advances in the theory of PCET enable the prediction of the impact of system properties on the reaction rates. These predictions may guide the design of more efficient catalysts for energy production, including those based on artificial photosynthesis and solar energy conversion. This Account summarizes the theoretically predicted dependence of PCET rates on system properties and illustrates potential approaches for tuning the reaction rates in chemical systems. A general theoretical formulation for PCET reactions has been developed over the past decade. In this theory, PCET reactions are described in terms of nonadiabatic transitions between the reactant and product electron-proton vibronic states. A series of nonadiabatic rate constant expressions for both homogeneous and electrochemical PCET reactions have been derived in various well-defined limits. Recently this theory has been extended to include the effects of solvent dynamics and to describe ultrafast interfacial PCET. Analysis of the rate constant expressions provides insight into the underlying physical principles of PCET and enables the prediction of the dependence of the rates on the physical properties of the system. Moreover, the kinetic isotope effect, which is the ratio of the rates for hydrogen and deuterium, provides a useful mechanistic probe. Typically the PCET rate will increase as the electronic coupling and temperature increase and as the total reorganization energy and equilibrium proton donor-acceptor distance decrease. The rate constant is predicted to increase as the driving force becomes more negative, rather than exhibit turnover behavior in the inverted region, because excited vibronic product states associated with low

  5. Theory of Fine-scale Zonal Flow Generation From Trapped Electron Mode Turbulence

    SciTech Connect

    Lu Wang and T.S. Hahm

    2009-06-11

    Most existing zonal flow generation theory has been developed with a usual assumption of qrρθ¡ << 1 (qr is the radial wave number of zonal flow, and ρθ¡ is the ion poloidal gyrora- dius). However, recent nonlinear gyrokinetic simulations of trapped electron mode (TEM) turbulence exhibit a relatively short radial scale of the zonal flows with qrρθ¡ ~ 1 [Z. Lin et al., IAEA-CN/TH/P2-8 (2006); D. Ernst et al., Phys. Plasmas 16, 055906 (2009)]. This work reports an extension of zonal flow growth calculation to this short wavelength regime via the wave kinetics approach. A generalized expression for the polarization shielding for arbitrary radial wavelength [Lu Wang and T.S. Hahm, to appear in Phys. Plasmas (2009)] which extends the Rosenbluth-Hinton formula in the long wavelength limit is applied.

  6. Molecular orbital study of the bond-valence sum rule using Lewis-electron pair theory.

    PubMed

    Mohri, Fumihito

    2003-04-01

    The bond-valence sum rule has been examined by molecular-orbital methods related to spin-coupling matrix theory [Okada & Fueno (1976). Bull. Chem. Soc. Jpn, 49, 1524-1530], to give a new formulation of the Lewis-electron pair concept. It is shown that the 'pair-coupling population' between atoms M and X exhibits the same behaviour as the bond valence between them. A quantum chemical definition for bond valence is proposed and successfully applied to Al(2)Cl(6), Te(4)Cl(16) and Al(2)Be(3)(SiO(3))(6) (beryl). Using an alternative bond-valence definition it is shown that for oxides the bond valence can possibly be taken as the double pair-coupling population.

  7. Three-dimensional theory of Smith-Purcell free-electron laser with dielectric loaded grating

    SciTech Connect

    Cao, Miaomiao Li, Ke; Liu, Wenxin Wang, Yong

    2014-09-14

    A dielectric loaded rectangular grating for Smith-Purcell devices is proposed in this paper. Regarding the electron beam as a moving plasma dielectric, a three dimensional (3D) linear theory of beam-wave interaction is developed. The first and second order growth rates are calculated, which are obtained by expanding hot dispersion equation at synchronous point. The results show that the cutoff frequency is affected by grating width. The dispersion curve becomes flatter and shifts towards lower frequency by loading dielectric in grooves. The simulation results, which are obtained by a 3D particle-in-cell code, are in good agreement with theoretical calculations. Compared the first and second order growth rate, it shows that the discrepancy is large when beam parameters are selected with high values. In this case, it is necessary to apply the second order growth rate, which can accurately describe the process of beam-wave interaction.

  8. Density functional theory for d- and f-electron materials and compounds

    DOE PAGES

    Mattson, Ann E.; Wills, John M.

    2016-02-12

    Here, the fundamental requirements for a computationally tractable Density Functional Theory-based method for relativistic f- and (nonrelativistic) d-electron materials and compounds are presented. The need for basing the Kohn–Sham equations on the Dirac equation is discussed. The full Dirac scheme needs exchange-correlation functionals in terms of four-currents, but ordinary functionals, using charge density and spin-magnetization, can be used in an approximate Dirac treatment. The construction of a functional that includes the additional confinement physics needed for these materials is illustrated using the subsystem-functional scheme. If future studies show that a full Dirac, four-current based, exchange-correlation functional is needed, the subsystemmore » functional scheme is one of the few schemes that can still be used for constructing functional approximations.« less

  9. Non-local theory of a transverse magnetic mode pumped free electron laser

    NASA Astrophysics Data System (ADS)

    Sharma, B. S.; Jaiman, N. K.

    2008-10-01

    A non-local theory is used to study the effects of the corrugation parameter ε of a plasma-filled slow wave structure, the cyclotron frequency of a pumped magnetic field Ω and the relativistic gamma factor γ0 on the instability growth Γ of a free electron laser in the presence of an external finite axial magnetic field. The dispersion relation is derived and the growth rate is formulated in the Raman regime. The growth rate is approximately proportional to ε. There is a considerable decrease in the instability growth when the cyclotron frequency is close to ω0. The growth rate approximately scales inversely as the 19/2 power of the relativistic gamma factor.

  10. Theory of type 3b solar radio bursts. [plasma interaction and electron beams

    NASA Technical Reports Server (NTRS)

    Smith, R. A.; Delanoee, J.

    1975-01-01

    During the initial space-time evolution of an electron beam injected into the corona, the strong beam-plasma interaction occurs at the head of the beam, leading to the amplification of a quasi-monochromatic large-amplitude plasma wave that stabilizes by trapping the beam particles. Oscillation of the trapped particles in the wave troughs amplifies sideband electrostatic waves. The sidebands and the main wave subsequently decay to observable transverse electromagnetic waves through the parametric decay instability. This process gives rise to the elementary striation bursts. Owing to velocity dispersion in the beam and the density gradient of the corona, the entire process may repeat at a finite number of discrete plasma levels, producing chains of elementary bursts. All the properties of the type IIIb bursts are accounted for in the context of the theory.

  11. ES12; The 24th Annual Workshop on Recent Developments in Electronic Structure Theory

    SciTech Connect

    Holzwarth, Natalie; Thonhauser, Timo; Salam, Akbar

    2012-06-29

    ES12: The 24th Annual Workshop on Recent Developments in Electronic Structure Theory was held June 5-8, 2012 at Wake Forest University in Winston-Salem, NC 27109. The program consisted of 24 oral presentations, 70 posters, and 2 panel discussions. The attendance of the Workshop was comparable to or larger than previous workshops and participation was impressively diverse. The 136 participants came from all over the world and included undergraduate students, graduate students, postdoctoral researchers, and senior scientists. The general assessment of the Workshop was extremely positive in terms of the high level of scientific presentations and discussions, and in terms of the schedule, accommodations, and affordability of the meeting.

  12. Theory of two-dimensional Fourier transform electron spin resonance for ordered and viscous fluids

    NASA Astrophysics Data System (ADS)

    Lee, Sanghyuk; Budil, David E.; Freed, Jack H.

    1994-10-01

    A comprehensive theory for interpreting two-dimensional Fourier transform (2D-FT) electron spin resonance (ESR) experiments that is based on the stochastic Liouville equation is presented. It encompasses the full range of motional rates from fast through very slow motions, and it also provides for microscopic as well as macroscopic molecular ordering. In these respects it is as sophisticated in its treatment of molecular dynamics as the theory currently employed for analyzing cw ESR spectra. The general properties of the pulse propagator superoperator, which describes the microwave pulses in Liouville space, are analyzed in terms of the coherence transfer pathways appropriate for COSY (correlation spectroscopy), SECSY (spin-echo correlation spectroscopy), and 2D-ELDOR (electron-electron double resonance) sequences wherein either the free-induction decay (FID) or echo decay is sampled. Important distinctions are made among the sources of inhomogeneous broadening, which include (a) incomplete spectral averaging in the slow-motional regime, (b) unresolved superhyperfine structure and related sources, and (c) microscopic molecular ordering but macroscopic disorder (MOMD). The differing effects these sources of inhomogeneous broadening have on the two mirror image coherence pathways observed in the dual quadrature 2D experiments, as well as on the auto vs crosspeaks of 2D-ELDOR, is described. The theory is applied to simulate experiments of nitroxide spin labels in complex fluids such as membrane vesicles, where the MOMD model applies and these distinctions are particularly relevant, in order to extract dynamic and ordering parameters. The recovery of homogeneous linewidths from FID-based COSY experiments on complex fluids with significant inhomogeneous broadening is also described. The theory is applied to the ultraslow motional regime, and a simple method is developed to determine rotational rates from the broadening of the autopeaks of the 2D-ELDOR spectra as a

  13. Electronic and magnetic properties of silicon supported organometallic molecular wires: a density functional theory (DFT) study

    NASA Astrophysics Data System (ADS)

    Liu, Xia; Tan, Yingzi; Li, Xiuling; Wu, Xiaojun; Pei, Yong

    2015-08-01

    The electronic and magnetic properties of transition metal (TM = Sc, Ti, V, Cr and Mn) atom incorporated single and double one-dimensional (1D) styrene molecular wires confined on the hydrogen-terminated Si(100) surface are explored for the first time by means of spin-polarized density functional theory, denoted as Si-[TM(styrene)]. It is unveiled that TM atoms bind asymmetrically to the adjacent phenyl rings, which leads to novel electronic and magnetic properties in stark contrast to the well-studied gas phase TM-benzene molecular wires. Si-[Mn(styrene)]∞ and Si-[Cr(styrene)]∞ single molecular wires (SMWs) are a ferromagnetic semiconductor and half metal, respectively. Creation of H-atom defects on the silicon surface can introduce an impurity metallic band, which leads to novel half-metallic magnetism of a Si-[Mn(styrene)]∞ system. Moreover, double molecular wires (DMWs) containing two identical or hetero SMWs are theoretically designed. The [Mn(styrene)]∞-[Cr(styrene)]∞ DMW exhibits half-metallic magnetism where the spin-up and spin-down channels are contributed by two single molecular wires. Finally, we demonstrate that introducing a TM-defect may significantly affect the electronic structure and magnetic properties of molecular wires. These studies provide new insights into the structure and properties of surface supported 1-D sandwiched molecular wires and may inspire the future experimental synthesis of substrate confined organometallic sandwiched molecular wires.The electronic and magnetic properties of transition metal (TM = Sc, Ti, V, Cr and Mn) atom incorporated single and double one-dimensional (1D) styrene molecular wires confined on the hydrogen-terminated Si(100) surface are explored for the first time by means of spin-polarized density functional theory, denoted as Si-[TM(styrene)]. It is unveiled that TM atoms bind asymmetrically to the adjacent phenyl rings, which leads to novel electronic and magnetic properties in stark contrast to

  14. In Silico Modeling of Indigo and Tyrian Purple Single-Electron Nano-Transistors Using Density Functional Theory Approach

    NASA Astrophysics Data System (ADS)

    Shityakov, Sergey; Roewer, Norbert; Förster, Carola; Broscheit, Jens-Albert

    2017-07-01

    The purpose of this study was to develop and implement an in silico model of indigoid-based single-electron transistor (SET) nanodevices, which consist of indigoid molecules from natural dye weakly coupled to gold electrodes that function in a Coulomb blockade regime. The electronic properties of the indigoid molecules were investigated using the optimized density-functional theory (DFT) with a continuum model. Higher electron transport characteristics were determined for Tyrian purple, consistent with experimentally derived data. Overall, these results can be used to correctly predict and emphasize the electron transport functions of organic SETs, demonstrating their potential for sustainable nanoelectronics comprising the biodegradable and biocompatible materials.

  15. Piloting a fiber optics and electronic theory curriculum with high school students

    NASA Astrophysics Data System (ADS)

    Gilchrist, Pamela O.; Carpenter, Eric D.; Gray-Battle, Asia

    2014-07-01

    Previous participants from a multi-year blended learning intervention focusing on science, technology, engineering and mathematics (STEM) content knowledge, technical, college, and career preparatory skills were recruited to pilot a new module designed by the project staff. Participants met for a total of 22 contact hours receiving lectures from staff and two guest speakers from industries relevant to photonics, fiber optics hands-on experimentation, and practice with documenting progress. Activities included constructing a fiber optics communication system, troubleshooting breadboard circuits and diagrammed circuits as well as hypothesis testing to discover various aspects of fiber optic cables. Participants documented their activities, wrote reflections on the content and learning endeavor and gave talks about their research experiences to staff, peers, and relatives during the last session. Overall, it was found that a significant gain in content knowledge occurred between the time of pre-testing (Mean=0.54) and post-testing time points for the fiber optics portion of the curriculum via the use of a paired samples t-test (Mean=0.71), t=-2.72, p<.05. Additionally, the electronic theory test results were not a normal distribution and for this reason non-parametric testing was used, specifically a Wilcoxon signed-ranks test. Results indicated a significant increase in content knowledge occurred over time between the pre- (Mdn=0.35) and post-testing time points (Mdn=0.80) z=-2.49, p<,05, r=-0.59 for the electronic theory portion of the curriculum. An equivalent control group was recruited from the remaining participant pool, allowing for comparison between groups. The program design, findings, and lessons learned will be reported in this paper.

  16. Special Relativity, the Source of Electron Deep Orbits

    NASA Astrophysics Data System (ADS)

    Paillet, J. L.; Meulenberg, A.

    2017-02-01

    In this paper, we explicitly point out the reasons why Special Relativity must be considered as the source of electron deep orbits, and dominates their behavior. We show that the cause is the quadratic form of the relativistic expression of energy, and this clearly appears when we explicitly develop the relativistic Schrödinger equation and compare it with the non-relativistic one.

  17. Quantum hydrodynamic theory for plasmonics: Impact of the electron density tail

    NASA Astrophysics Data System (ADS)

    Ciracı, Cristian; Della Sala, Fabio

    2016-05-01

    Multiscale plasmonic systems (e.g., extended metallic nanostructures with subnanometer inter-distances) play a key role in the development of next-generation nanophotonic devices. An accurate modeling of the optical interactions in these systems requires an accurate description of both quantum effects and far-field properties. Classical electromagnetism can only describe the latter, while time-dependent density functional theory (TD-DFT) can provide a full first-principles quantum treatment. However, TD-DFT becomes computationally prohibitive for sizes that exceed few nanometers, which are instead very important for most applications. In this article, we introduce a method based on the quantum hydrodynamic theory (QHT) that includes nonlocal contributions of the kinetic energy and the correct asymptotic description of the electron density. We show that our QHT method can predict both plasmon energy and spill-out effects in metal nanoparticles in excellent agreement with TD-DFT predictions, thus allowing reliable and efficient calculations of both quantum and far-field properties in multiscale plasmonic systems.

  18. Interacting quasi-band theory for electronic states in compound semiconductor alloys: Wurtzite structure

    NASA Astrophysics Data System (ADS)

    Kishi, Ayaka; Oda, Masato; Shinozuka, Yuzo

    2016-05-01

    This paper reports on the electronic states of compound semiconductor alloys of wurtzite structure calculated by the recently proposed interacting quasi-band (IQB) theory combined with empirical sp3 tight-binding models. Solving derived quasi-Hamiltonian 24 × 24 matrix that is characterized by the crystal parameters of the constituents facilitates the calculation of the conduction and valence bands of wurtzite alloys for arbitrary concentrations under a unified scheme. The theory is applied to III-V and II-VI wurtzite alloys: cation-substituted Al1- x Ga x N and Ga1- x In x N and anion-substituted CdS1- x Se x and ZnO1- x S x . The obtained results agree well with the experimental data, and are discussed in terms of mutual mixing between the quasi-localized states (QLS) and quasi-average bands (QAB): the latter bands are approximately given by the virtual crystal approximation (VCA). The changes in the valence and conduction bands, and the origin of the band gap bowing are discussed on the basis of mixing character.

  19. Density functional theory for strongly-interacting electrons: perspectives for physics and chemistry.

    PubMed

    Gori-Giorgi, Paola; Seidl, Michael

    2010-11-21

    Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three years, the mathematical structure of the strong-interaction limit of density functional theory has been uncovered, and exact information on this limit has started to become available. The aim of this paper is to give a perspective on how this new piece of exact information can be used to treat situations that are problematic for standard Kohn-Sham DFT. One way to use the strong-interaction limit, more relevant for solid-state physical devices, is to define a new framework to do practical, non-conventional, DFT calculations in which a strong-interacting reference system is used instead of the traditional non-interacting one of Kohn and Sham. Another way to proceed, more related to chemical applications, is to include the exact treatment of the strong-interaction limit into approximate exchange-correlation energy density functionals in order to describe difficult situations such as the breaking of the chemical bond.

  20. Phase stability in heavy f-electron metals from first-principles theory

    SciTech Connect

    Soderlind, P

    2005-11-17

    The structural phase stability of heavy f-electron metals is studied by means of density-functional theory (DFT). These include temperature-induced transitions in plutonium metal as well as pressure-induced transitions in the trans-plutonium metals Am, Cm, Bk, and Cf. The early actinides (Th-Np) display phases that could be rather well understood from the competition of a crystal-symmetry breaking mechanism (Peierls distortion) of the 5f states and electrostatic forces, while for the trans-plutonium metals (Am-Cf) the ground-state structures are governed by 6d bonding. We show in this paper that new physics is needed to understand the phases of the actinides in the volume range of about 15-30 {angstrom}{sup 3}. At these volumes one would expect, from theoretical arguments made in the past, to encounter highly complex crystal phases due to a Peierls distortion. Here we argue that the symmetry reduction associated with spin polarization can make higher symmetry phases competitive. Taking this into account, DFT is shown to describe the well-known phase diagram of plutonium and also the recently discovered complex and intriguing high-pressure phase diagrams of Am and Cm. The theory is further applied to investigate the behaviors of Bk and Cf under compression.