Science.gov

Sample records for non-relativistic electron theory

  1. Non-relativistic solar electrons

    NASA Technical Reports Server (NTRS)

    Lin, R. P.

    1974-01-01

    Summary of both the direct spacecraft observations of nonrelativistic solar electrons, and observations of the X-ray and radio emission generated by these particles at the sun and in the interplanetary medium. These observations bear on three physical processes basic to energetic particle phenomena: (1) the acceleration of particles in tenuous plasmas; (2) the propagation of energetic charged particles in a disordered magnetic field, and (3) the interaction of energetic charged particles with tenuous plasmas to produce electromagnetic radiation. Because these electrons are frequently accelerated and emitted by the sun, mostly in small and relatively simple flares, it is possible to define a detailed physical picture of these processes. In many small solar flares nonrelativistic electrons accelerated during flash phase constitute the bulk of the total flare energy. Thus the basic flare mechanism in these flares essentially converts the available flare energy into fast electrons. Nonrelativistic electrons exhibit a wide variety of propagation modes in the interplanetary medium, ranging from diffusive to essentially scatter-free. This variability in the propagation may be explained in terms of the distribution of interplanetary magnetic field fluctuations.

  2. OPE convergence in non-relativistic conformal field theories

    NASA Astrophysics Data System (ADS)

    Goldberger, Walter D.; Khandker, Zuhair U.; Prabhu, Siddharth

    2015-12-01

    Motivated by applications to the study of ultracold atomic gases near the unitarity limit, we investigate the structure of the operator product expansion (OPE) in non-relativistic conformal field theories (NRCFTs). The main tool used in our analysis is the representation theory of charged (i.e. non-zero particle number) operators in the NR-CFT, in particular the mapping between operators and states in a non-relativistic "radial quantization" Hilbert space. Our results include: a determination of the OPE coefficients of descendant operators in terms of those of the underlying primary state, a demonstration of convergence of the (imaginary time) OPE in certain kinematic limits, and an estimate of the decay rate of the OPE tail inside matrix elements which, as in relativistic CFTs, depends exponentially on operator dimensions. To illustrate our results we consider several examples, including a strongly interacting field theory of bosons tuned to the unitarity limit, as well as a class of holographic models. Given the similarity with known statements about the OPE in SO(2, d) invariant field theories, our results suggest the existence of a bootstrap approach to constraining NRCFTs, with applications to bound state spectra and interactions. We briefly comment on a possible implementation of this non-relativistic conformal bootstrap program.

  3. Non-Relativistic Twistor Theory and Newton-Cartan Geometry

    NASA Astrophysics Data System (ADS)

    Dunajski, Maciej; Gundry, James

    2016-03-01

    We develop a non-relativistic twistor theory, in which Newton-Cartan structures of Newtonian gravity correspond to complex three-manifolds with a four-parameter family of rational curves with normal bundle O oplus O(2)}. We show that the Newton-Cartan space-times are unstable under the general Kodaira deformation of the twistor complex structure. The Newton-Cartan connections can nevertheless be reconstructed from Merkulov's generalisation of the Kodaira map augmented by a choice of a holomorphic line bundle over the twistor space trivial on twistor lines. The Coriolis force may be incorporated by holomorphic vector bundles, which in general are non-trivial on twistor lines. The resulting geometries agree with non-relativistic limits of anti-self-dual gravitational instantons.

  4. ELECTRON INJECTION BY WHISTLER WAVES IN NON-RELATIVISTIC SHOCKS

    SciTech Connect

    Riquelme, Mario A.; Spitkovsky, Anatoly E-mail: anatoly@astro.princeton.edu

    2011-05-20

    Electron acceleration to non-thermal, ultra-relativistic energies ({approx}10-100 TeV) is revealed by radio and X-ray observations of shocks in young supernova remnants (SNRs). The diffusive shock acceleration (DSA) mechanism is usually invoked to explain this acceleration, but the way in which electrons are initially energized or 'injected' into this acceleration process starting from thermal energies is an unresolved problem. In this paper we study the initial acceleration of electrons in non-relativistic shocks from first principles, using two- and three-dimensional particle-in-cell (PIC) plasma simulations. We systematically explore the space of shock parameters (the Alfvenic Mach number, M{sub A} , the shock velocity, v{sub sh}, the angle between the upstream magnetic field and the shock normal, {theta}{sub Bn}, and the ion to electron mass ratio, m{sub i} /m{sub e} ). We find that significant non-thermal acceleration occurs due to the growth of oblique whistler waves in the foot of quasi-perpendicular shocks. This acceleration strongly depends on using fairly large numerical mass ratios, m{sub i} /m{sub e} , which may explain why it had not been observed in previous PIC simulations of this problem. The obtained electron energy distributions show power-law tails with spectral indices up to {alpha} {approx} 3-4. The maximum energies of the accelerated particles are consistent with the electron Larmor radii being comparable to that of the ions, indicating potential injection into the subsequent DSA process. This injection mechanism, however, requires the shock waves to have fairly low Alfenic Mach numbers, M{sub A} {approx}< 20, which is consistent with the theoretical conditions for the growth of whistler waves in the shock foot (M{sub A} {approx}< (m{sub i} /m{sub e}){sup 1/2}). Thus, if the whistler mechanism is the only robust electron injection process at work in SNR shocks, then SNRs that display non-thermal emission must have significantly amplified

  5. 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.

  6. Acceleration of non-relativistic electrons at a dielectric grating structure: Status report

    SciTech Connect

    Breuer, John; Hommelhoff, Peter

    2012-12-21

    We report on an experiment aiming at a proof-of-concept of a non-relativistic direct laser accelerator. The system is based on a fused-silica transmission grating illuminated by Titanium:sapphire femtosecond pulses in order to excite evanescent spatial modes, which propagate synchronously with 28 keV electrons originating from an electron column of a scanning electron microscope. The grating period is 750 nm, and we use the third spatial harmonic to continuously accelerate the non-relativistic electrons. With a laser pulse energy of about 150 nJ numerical simulations show expected accelerating gradients of up to 60 MeV/m and an energy gain of around 300 eV at a distance of 100 nm away from the grating surface. The current status of the experiment is reported.

  7. 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.

  8. 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.

  9. 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.

  10. What Causes Scatter-free Transport of Non-relativistic Solar Electrons?

    NASA Astrophysics Data System (ADS)

    Tan, Lun C.; Reames, Donald V.; Ng, Chee K.; Shao, Xi; Wang, Linghua

    2011-02-01

    We have examined the cause of the scatter-free transport of non-relativistic solar electrons. Electron scatter-free transport events are compared with the diffusive transport event. The emphasis of our examination is on the energy dependence of electron angular distributions and the steepening of interplanetary magnetic field (IMF) power spectral densities (PSDs). Near and above the proton gyrofrequency, the effects of both R-mode (whistler) and L-mode (electromagnetic ion cyclotron, EMIC) waves need to be taken into account separately. The PSD spectral steepening due to the EMIC wave damping by solar-wind thermal ions becomes essential. In a fast-rise-fast-decay impulsive electron event we have observed such steepening, which significantly reduces PSD levels at frequencies above the proton gyrofrequency. The spectral steepening thus produced favors the occurrence of scatter-free transport of low-energy electrons. Consequently, within the Wind/3D Plasma and Energetic Particle Instrument/Silicon Semiconductor Telescope measured energy range (~25-500 keV), there appears to be an electron energy window, across which the scatter-free transport of lower energy electrons would change to the diffusive transport of higher energy electrons. We have observed such a change and found it is correlated with the occurrence of broken power-law spectra of electrons. Thus the connection between the transition from diffusive to scatter-free electron transport and the concurrent transition from high to low IMF PSD levels with corresponding breaks in the electron power-law energy spectrum and PSD spectrum has been recognized.

  11. 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.

  12. Non-relativistic fields from arbitrary contracting backgrounds

    NASA Astrophysics Data System (ADS)

    Bergshoeff, Eric; Rosseel, Jan; Zojer, Thomas

    2016-09-01

    We discuss a non-relativistic contraction of massive and massless field theories minimally coupled to gravity. Using the non-relativistic limiting procedure introduced in our previous work, we (re-)derive non-relativistic field theories of massive and massless spins 0 to 3/2 coupled to torsionless Newton–Cartan backgrounds. We elucidate the relativistic origin of the Newton–Cartan central charge gauge field {m}μ and explain its relation to particle number conservation.

  13. Non-relativistic fields from arbitrary contracting backgrounds

    NASA Astrophysics Data System (ADS)

    Bergshoeff, Eric; Rosseel, Jan; Zojer, Thomas

    2016-09-01

    We discuss a non-relativistic contraction of massive and massless field theories minimally coupled to gravity. Using the non-relativistic limiting procedure introduced in our previous work, we (re-)derive non-relativistic field theories of massive and massless spins 0 to 3/2 coupled to torsionless Newton-Cartan backgrounds. We elucidate the relativistic origin of the Newton-Cartan central charge gauge field {m}μ and explain its relation to particle number conservation.

  14. Non-relativistic scale anomalies

    NASA Astrophysics Data System (ADS)

    Arav, Igal; Chapman, Shira; Oz, Yaron

    2016-06-01

    We extend the cohomological analysis in arXiv:1410.5831 of anisotropic Lifshitz scale anomalies. We consider non-relativistic theories with a dynamical critical exponent z = 2 with or without non-relativistic boosts and a particle number symmetry. We distinguish between cases depending on whether the time direction does or does not induce a foliation structure. We analyse both 1 + 1 and 2 + 1 spacetime dimensions. In 1 + 1 dimensions we find no scale anomalies with Galilean boost symmetries. The anomalies in 2 + 1 dimensions with Galilean boosts and a foliation structure are all B-type and are identical to the Lifshitz case in the purely spatial sector. With Galilean boosts and without a foliation structure we find also an A-type scale anomaly. There is an infinite ladder of B-type anomalies in the absence of a foliation structure with or without Galilean boosts. We discuss the relation between the existence of a foliation structure and the causality of the field theory.

  15. 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.

  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. Ab initio non-relativistic spin dynamics

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    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 Li3 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.

  19. 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.

  20. 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.

  1. 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

    2013-04-01

    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.

  2. Spin-Interactions and the Non-relativistic Limit of Electrodynamics

    NASA Astrophysics Data System (ADS)

    Saue, Trond

    This chapter discusses how to extinguish spin-orbit interactions and/or scalar relativistic effects from four-component relativistic molecular calculations in order to assess their importance on molecular properties. It is pointed out that standard non-relativistic calculations use the non-relativistic free-particle Hamiltonian , but the relativistic Hamiltonian which describes the interaction between particles and fields. In the strict non-relativistic limit, electrodynamics reduce to electrostatics, that is there are no effects of retardation and no magnetic interactions. It is, however, perfectly reasonable from a pragmatic point of view to introduce both scalar and vector potentials in a non-relativistic framework. Non-relativistic theory can perfectly well accommodate magnetic sources, including spin, but does not provide a mechanism for generating them. We demonstrate that the pragmatic approach leads to some inconsistencies in that non-relativistic theory cannot describe spin-same orbit interactions, but spin-other orbit interactions. We also emphasize that the distinction between spin-orbit interactions and other spin interactions is somewhat artificial and highly dependent on the chosen reference frame. In a previous paper [L. Visscher and T. Saue, J. Chem. Phys., 2000, 113, 3996] we demonstrated how to eliminate spin-orbit interaction from four-component relativistic calculations of spectroscopic constants by deleting the quaternion imaginary parts of matrix representations of the modified Dirac equation. In this chapter, we discuss the extension of this approach to second-order electric and magnetic properties. We will demonstrate the elimination of poles corresponding to spin-forbidden transitions from the dispersion of the dipole polarizability of the mercury atom. More care is needed when considering second-order magnetic properties in that the elimination of quaternion imaginary parts will extinguish all spin interactions. A procedure is developed

  3. 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.

  4. 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…

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  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. 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.

  15. 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.

  16. ION ACCELERATION IN NON-RELATIVISTIC ASTROPHYSICAL SHOCKS

    SciTech Connect

    Gargate, L.; Spitkovsky, A.

    2012-01-01

    We explore the physics of shock evolution and particle acceleration in non-relativistic collisionless shocks using hybrid simulations. We analyze a wide range of physical parameters relevant to the acceleration of cosmic rays (CRs) in astrophysical shock scenarios. We show that there are fundamental differences between high and low Mach number shocks in terms of the electromagnetic turbulence generated in the pre-shock zone; dominant modes are resonant with the streaming CRs in the low Mach number regime, while both resonant and non-resonant modes are present for high Mach numbers. Energetic power-law tails for ions in the downstream plasma account for up to 15% of the incoming upstream flow energy, distributed over {approx}5% of the particles in a power law with slope -2 {+-} 0.2 in energy. Quasi-parallel shocks with {theta} {<=} 45 Degree-Sign are good ion accelerators, while power laws are greatly suppressed for quasi-perpendicular shocks, {theta} > 45 Degree-Sign . The efficiency of conversion of flow energy into the energy of accelerated particles peaks at {theta} = 15 Degree-Sign -30 Degree-Sign and M{sub A} = 6, and decreases for higher Mach numbers, down to {approx}2% for M{sub A} = 31. Accelerated particles are produced by diffusive shock acceleration (DSA) and by shock drift acceleration (SDA) mechanisms, with the SDA contribution to the overall energy gain increasing with magnetic inclination. We also present a direct comparison between hybrid and fully kinetic particle-in-cell results at early times. In supernova remnant (SNR) shocks, particle acceleration will be significant for low Mach number quasi-parallel flows (M{sub A} < 30, {theta} < 45). This finding underscores the need for an effective magnetic amplification mechanism in SNR shocks.

  17. 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.

  18. 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.

  19. 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.

  20. 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…

  1. 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.

  2. 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.

  3. 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.

  4. Theory of the Electron Sheath and Presheath

    NASA Astrophysics Data System (ADS)

    Scheiner, Brett; Baalrud, Scott; Yee, Benjamin; Hopkins, Matthew; Barnat, Edward

    2015-09-01

    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 velocity distribution function (VDF). This work provides a dedicated theory of electron sheaths, which suggests that electron sheaths are not so simple. Motivated by VDFs observed in recent Particle-In-Cell (PIC) simulations, we develop a 1D model for the electron sheath and presheath. In the model, under low temperature plasma conditions, 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 allows the generation of large flows compared to those that would be generated by the electric field alone. It is due to this pressure gradient that the electron presheath extends much further into the plasma (nominally by a factor of √{mi /me }) than an analogous ion presheath. Results of the model are compared with PIC simulations. This work was supported by the Office of Fusion Energy Science at the U.S. Department of Energy under contract DE-AC04-94SL85000 and by the Office of Science Graduate Student Research (SCGSR) program under Contract Number DE-AC05-06OR23100.

  5. 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.

  6. 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.

  7. Theory of the electron sheath and presheath

    DOE PAGES

    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 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

  8. Theory of the electron sheath and presheath

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    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.

  9. 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

  10. 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.

  11. Theory of many-electron atoms

    NASA Astrophysics Data System (ADS)

    Sapirstein, J.

    1993-01-01

    The theory of many-electron atoms is treated first from a many-body perturbation theory approach, and then in terms of Furry representation QED. The connection between the two approaches is shown to allow the precise definition of QED effects, and it is shown that the spectroscopy of highly charged ions provides an ideal way to study these effects. One-photon Feynman diagrams are evaluated for sodiumlike platinum in a non-Coulomb potential, and shown to give good agreement with experiment. The role of two-photon diagrams and the importance of their complete evaluation is discussed.

  12. The Galilean Relativity Principle as Non-Relativistic Limit of EINSTEIN'S One in Extended Thermodynamics

    NASA Astrophysics Data System (ADS)

    Pennisi, S.; Carrisi, M. C.; Scanu, A.

    2006-03-01

    It is well known that, in the relativistic context the relativity principle isn't imposed by separating variables into convective and non convective parts, but by imposing that the costitutive functions satisfy particular conditions; likely to this, the present considerations show that the same results are obtained also in the classical context. The result is achieved by taking the non-relativistic limit of Einstein's Relativity Principle. This fact furnishes further arguments on the naturalness of the work “A new method to exploit the Entropy Principle and Galilean invariance in the macroscopic approach of Extended Thermodynamics” by Pennisi and Ruggeri.

  13. Geometric approach to non-relativistic quantum dynamics of mixed states

    NASA Astrophysics Data System (ADS)

    Gimeno, Vicent; Sotoca, Jose M.

    2013-05-01

    In this paper we propose a geometrization of the non-relativistic quantum mechanics for mixed states. Our geometric approach makes use of the Uhlmann's principal fibre bundle to describe the space of mixed states and as a novelty tool, to define a dynamic-dependent metric tensor on the principal manifold, such that the projection of the geodesic flow to the base manifold gives the temporal evolution predicted by the von Neumann equation. Using that approach we can describe every conserved quantum observable as a Killing vector field, and provide a geometric proof for the Poincaré quantum recurrence in a physical system with finite energy levels.

  14. 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.

  15. F-electron systems: Pushing band theory

    SciTech Connect

    Koelling, D.D.

    1990-08-01

    The f-electron orbitals have always been the incomplete atomic shell acting as a local moment weakly interacting with the remaining electronic structure'' in the minds of most people. So examining them using a band theory where one views them as itinerant once was -- and to some extent even today still is -- considered with some skepticism. Nonetheless, a very significant community has successfully utilized band theory as a probe of the electronic structure of the appropriate actinides and rare earths. Those people actually using the approach would be the first to declare that it is not the whole solution. Instead, one is pushing and even exceeding its limits of applicability. However, the appropriate procedure is to push the model consistently to its limits, patch where possible, and then look to see where discrepancies remain. I propose to offer a selected review of past developments (emphasizing the career to date of A. J. Freeman in this area), offer a list of interesting puzzles for the future, and then make some guesses as to the techniques one might want to use. 27 refs.

  16. 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.

  17. Theory of plasmon enhanced interfacial electron transfer.

    PubMed

    Wang, Luxia; May, Volkhard

    2015-04-10

    A particular attempt to improve the efficiency of a dye sensitized solar cell is it's decoration with metal nano-particles (MNP). The MNP-plasmon induced enhancement of the local field enlarges the photoexcitation of the dyes and a subsequent improvement of the charge separation efficiency may result. In a recent work (2014 J. Phys. Chem. C 118 2812) we presented a theory of plasmon enhanced interfacial electron transfer for perylene attached to a TiO2 surface and placed in the proximity of a spherical MNP. These earlier studies are generalized here to the coupling of to up to four MNPs and to the use of somewhat altered molecular parameters. If the MNPs are placed close to each other strong hybridization of plasmon excitations appears and a broad resonance to which molecular excitations are coupled is formed. To investigate this situation the whole charge injection dynamics is described in the framework of the density matrix theory. The approach accounts for optical excitation of the dye coupled to the MNPs and considers subsequent electron injection into the rutile TiO2-cluster. Using a tight-binding model for the TiO2-system with about 10(5) atoms the electron motion in the cluster is described. We again consider short optical excitation which causes an intermediate steady state with a time-independent overall probability to have the electron injected into the cluster. This probability is used to introduce an enhancement factor which rates the influence of the MNP. Values larger than 500 are obtained. PMID:25764984

  18. 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.

  19. Microwave electron gun theory and experiments

    NASA Astrophysics Data System (ADS)

    Gao, J.

    1992-01-01

    A general microwave electron gun (rf gun) theory and some new ideas about further reducing the emittance of electron beams are reviewed and introduced briefly. Experimental results are presented from a thermionic cathode rf gun which has been developed for Beijing Free-Electron Laser Project (BFELP) at Institute of High Energy Physics (IHEP), Academia Sinica as the injector of 30 MeV constant gradient linac. LaB6 is used as the thermionic emitter with 100 crystal surface and the temperature around 1620 °C. Back bombardment heating effect and another effect connected with the cathode surface temperature was observed. An electron beam with macropulse length 4 μs, repetition rate 12.5 Hz, greater than 500 mA beam current during macropulse and around 1 MeV maximum energy has been obtained. In the last section of this article, two useful formulas used to determine electric field distribution near the cathode surface and coupling coefficient β of a rf gun are introduced.

  20. Theory of itinerant-electron ferromagnetism

    NASA Astrophysics Data System (ADS)

    Ohkawa, Fusayoshi J.

    2002-05-01

    A theory of Kondo lattices or a 1/d expansion theory, with d being the spatial dimensionality, is applied for studying itinerant-electron ferromagnetism. Two relevant multiband models are examined: a band-edge model where the chemical potential is at one of band edges, the top or the bottom of the bands, and a flat-band model where one of bands is almost flat or dispersionless and the chemical potential is at the flat band. In both the models, a ferromagnetic exchange interaction arises from the virtual exchange of pair excitations of quasiparticles. It has two properties: Its strength is in proportion to the effective Fermi energy of quasiparticles and its temperature dependence is responsible for the Curie-Weiss law. When the Hund coupling J is strong enough, the superexchange interaction, which arises from the virtual exchange of pair excitations of electrons across the Mott-Hubbard gap, is ferromagnetic. In particular, it is definitely ferromagnetic for any nonzero J>0 in the large limit of band multiplicity. Ferromagnetic instability occurs when the sum of the two exchange interactions is ferromagnetic and it overcomes the quenching of magnetic moments by the Kondo effect or local quantum spin fluctuations and the suppression of magnetic instability by the mode-mode coupling among intersite spin fluctuations.

  1. 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.

  2. 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.

  3. 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. PMID:27334148

  4. Electron transport theory in magnetic nanostructures

    NASA Astrophysics Data System (ADS)

    Choy, Tat-Sang

    Magnetic nanostructure has been a new trend because of its application in making magnetic sensors, magnetic memories, and magnetic reading heads in hard disks drives. Although a variety of nanostructures have been realized in experiments in recent years by innovative sample growth techniques, the theoretical study of these devices remain a challenge. On one hand, atomic scale modeling is often required for studying the magnetic nanostructures; on the other, these structures often have a dimension on the order of one micrometer, which makes the calculation numerically intensive. In this work, we have studied the electron transport theory in magnetic nanostructures, with special attention to the giant magnetoresistance (GMR) structure. We have developed a model that includes the details of the band structure and disorder, both of which are both important in obtaining the conductivity. We have also developed an efficient algorithm to compute the conductivity in magnetic nanostructures. The model and the algorithm are general and can be applied to complicated structures. We have applied the theory to current-perpendicular-to-plane GMR structures and the results agree with experiments. Finally, we have searched for the atomic configuration with the highest GMR using the simulated annealing algorithm. This method is computationally intensive because we have to compute the GMR for 103 to 104 configurations. However it is still very efficient because the number of steps it takes to find the maximum is much smaller than the number of all possible GMR structures. We found that ultra-thin NiCu superlattices have surprisingly large GMR even at the moderate disorder in experiments. This finding may be useful in improving the GMR technology.

  5. Recoil by Auger electrons: Theory and application

    SciTech Connect

    Demekhin, Ph. V.; Scheit, S.; Cederbaum, L. S.

    2009-10-28

    General equations accounting for the molecular dynamics induced by the recoil of a fast Auger electron are presented. The implications of the degree of localization of the molecular orbitals of diatomic molecules involved in the Auger decay are analyzed. It is shown that the direct and exchange terms of the Auger transition matrix element may give rise to opposite signs and hence to opposite directions of the recoil momenta transferred to the nuclear vibrational motion. Consequently, these terms have a different impact on the recoil-induced nuclear dynamics in the final Auger decay state. The developed theory is applied to study the influence of the recoil on the interatomic Coulombic decay (ICD) following the K-LL Auger decay of the Ne dimer. Our calculations illustrate a significant effect of the recoil of nuclei on the computed wave packets propagating on the potential energy curve populated by the Auger decay. The corresponding final states of the Auger process decay further by ICD. We show that the recoil momentum imparted onto the nuclei modifies the computed ICD spectra considerably.

  6. 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.

  7. 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.

  8. 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.

  9. 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),…

  10. 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.

  11. 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.

  12. Electron correlation energies in atoms

    NASA Astrophysics Data System (ADS)

    McCarthy, Shane Patrick

    This dissertation is a study of electron correlation energies Ec in atoms. (1) Accurate values of E c are computed for isoelectronic sequences of "Coulomb-Hooke" atoms with varying mixtures of Coulombic and Hooke character. (2) Coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Moller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, non-relativistic Ec values for the 12 closed-shell atoms from Ar to Rn. The complete basis-set (CBS) limits of MP2 energies are obtained for open-shell atoms by computations in very large basis sets combined with a knowledge of the MP2/CBS limit for the next larger closed-shell atom with the same valence shell structure. Then higher-order correlation corrections are found by coupled-cluster calculations using basis sets that are not quite as large. The method is validated for the open-shell atoms from Al to Cl and then applied to get E c values, probably accurate to 3%, for the 4th-period open-shell atoms: K, Sc-Cu, and Ga-Br. (3) The results show that, contrary to quantum chemical folklore, MP2 overestimates |Ec| for atoms beyond Fe. Spin-component scaling arguments are used to provide a simple explanation for this overestimation. (4) Eleven non-relativistic density functionals, including some of the most widely-used ones, are tested on their ability to predict non-relativistic, electron correlation energies for atoms and their cations. They all lead to relatively poor predictions for the heavier atoms. Several novel, few-parameter, density functionals for the correlation energy are developed heuristically. Four new functionals lead to improved predictions for the 4th-period atoms without unreasonably compromising accuracy for the lighter atoms. (5) Simple models describing the variation of E c with atomic number are developed.

  13. 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)

  14. 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.

  15. Rival Theories of Newsreading in the Electronic Newspaper Arena.

    ERIC Educational Resources Information Center

    Dozier, David M.

    Emerging videotex news services--systems for distributing textual information on television screens that permit direct competition with pulp newspapers--are presently rooted in a limited theory of newsreading. The first of two rival theories of newsreading applicable to electronic newspapers is "uses and gratifications" research--the belief that…

  16. General theory of electronic transport in molecular crystals. I. Local linear electron-phonon coupling

    NASA Astrophysics Data System (ADS)

    Silbey, R.; Munn, R. W.

    1980-02-01

    An improved general theory of electronic transport in molecular crystals with local linear electron-phonon coupling is presented. It is valid for arbitrary electronic and phonon bandwidths and for arbitrary electron-phonon coupling strength, yielding small-polaron theory for narrow electronic bands and strong coupling, and semiconductor theory for wide electronic bands and weak coupling. Detailed results are derived for electronic excitations fully clothed with phonons and having a bandwidth no larger than the phonon frequency; the electronic and phonon densities of states are taken as Gaussian for simplicity. The dependence of the diffusion coefficient on temperature and on the other parameters is analyzed thoroughly. The calculated behavior provides a rational interpretation of observed trends in the magnitude and temperature dependence of charge-carrier drift mobilities in molecular crystals.

  17. 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)

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. Towards an exact correlated orbital theory for electrons

    NASA Astrophysics Data System (ADS)

    Bartlett, Rodney J.

    2009-12-01

    The formal and computational attraction of effective one-particle theories like Hartree-Fock and density functional theory raise the question of how far such approaches can be taken to offer exact results for selected properties of electrons in atoms, molecules, and solids. Some properties can be exactly described within an effective one-particle theory, like principal ionization potentials and electron affinities. This fact can be used to develop equations for a correlated orbital theory (COT) that guarantees a correct one-particle energy spectrum. They are built upon a coupled-cluster based frequency independent self-energy operator presented here, which distinguishes the approach from Dyson theory. The COT also offers an alternative to Kohn-Sham density functional theory (DFT), whose objective is to represent the electronic density exactly as a single determinant, while paying less attention to the energy spectrum. For any estimate of two-electron terms COT offers a litmus test of its accuracy for principal Ip's and Ea's. This feature for approximating the COT equations is illustrated numerically.

  4. 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.

  5. Electron inelastic mean free path theory and density functional theory resolving discrepancies for low-energy electrons in copper.

    PubMed

    Chantler, C T; Bourke, J D

    2014-02-01

    We develop the many-pole dielectric theory of UV plasmon interactions and electron energy losses, and couple our advances with recent developments of Kohn-Sham density functional theory to address observed discrepancies between high-precision measurements and tabulated data for electron inelastic mean free paths (IMFPs). Recent publications have demonstrated that a five standard error difference exists between longstanding theoretical calculations and measurements of electron IMFPs for elemental solids at energies below 120 eV, a critical region for analysis of electron energy loss spectroscopy (EELS), X-ray absorption spectroscopy (XAS), and related technologies. Our implementation of improved optical loss spectra and a physical treatment of second-order excitation lifetimes resolves this problem in copper for the first time for energies in excess of 80 eV and substantially improves agreement for lower energy electrons.

  6. On the electron equilibrium distribution function in the kinetic theory of electron cyclotron maser

    NASA Astrophysics Data System (ADS)

    Shenggang, Liu

    1981-11-01

    The problems concerning the specification of electron equilibrium distribution function for the kinetic theory of ECRM are investigated in this paper. After detailed analysis of the published equilibium distribution functions, several conclusion have been achieved.

  7. Advanced applications of reduced density matrices in electronic structure theory

    NASA Astrophysics Data System (ADS)

    Rothman, Adam Eric

    This dissertation describes several applications of reduced density matrices (RDMs) in electronic structure theory. RDM methods are a valuable addition to the library of electronic structure theories because they reduce a many-electron problem to the space of just two electrons without approximation. New theoretical and computational avenues enabled by the two-electron RDM (2-RDM) have already shown substantial progress in calculating atomic and molecular energies and properties with an eye toward predictive chemistry. More than simply accurate calculations, RDM methods entail a paradigm shift in quantum chemistry. While one-electron approaches are conceptually easy to understand, the importance of the 2-RDM quantifies the centrality of a two-body framework. The 2-RDM facilitates a two-electron interpretation of quantum mechanics that will undoubtedly lead to a greater understanding of electron correlation. Two applications presented in the dissertation center around near-exact evaluation of the 2-RDM in chemical systems without the many-electron wave function, but approach the problem from different angles. The first applies variational 2-RDM theory to a model quantum dot; the second attempts non-variational determination of the 2-RDM in open-shell atomic and molecular systems using an extension of the anti-Hermitian contracted Schrodinger equation (ACSE). An example reaction is presented to demonstrate how energies computed with the 2-RDM can facilitate an understanding of chemical reactivity. A third application uses the one-electron RDM (1-RDM) as a tool for understanding molecular conductivity. In this case, the 1-RDM is valuable because it integrates out many extraneous degrees of freedom from metal baths, simplifying the electron transport problem but retaining enough information to predict the dependence of current on applied voltage. The results are competitive with other conductivity theories, including a dominant scattering-based understanding, but

  8. Berry Phases and Curvatures in Electronic-Structure Theory.

    NASA Astrophysics Data System (ADS)

    Vanderbilt, David

    2006-03-01

    In the last fifteen years, Berry phases have been found to play an increasingly important role in electronic-structure theory. I will briefly review some of the important developments in which Berry phases have been involved, starting with the modern theory of polarization^1 and the closely related theory of Wannier functions and their Wannier centers.^2 Next, I will discuss the theory of insulators in finite electric fields,^3 in which the field is taken to couple linearly to the Berry-phase polarization. I will then conclude by discussing the role of Berry phases and Berry curvatures in systems in which time-reversal symmetry has been broken, and in particular, the theory of orbital magnetization^4 and the anomalous Hall effect in ferromagnets. *[[1

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

    PubMed

    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

    2016-07-01

    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. PMID:27394099

  11. 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.

  12. 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.

  13. Electron-phonon coupling using many-body GW theory

    NASA Astrophysics Data System (ADS)

    Monserrat, Bartomeu; Vanderbilt, David

    Electron-phonon coupling drives a plethora of phenomena, such as superconductivity in metals, or the temperature dependence of optical properties in semiconductors. There is increasing evidence that semi-local density functional theory (DFT) is not adequate for the description of electron-phonon coupling, and instead effects such as electronic correlation need to be included. Unfortunately, methods beyond semi-local DFT are computationally demanding, limiting the study of these phenomena. In this talk we will introduce the idea of ``thermal lines'', which can be used to explore the vibrational phase space of solids and molecules at small computational cost. In particular, we will describe how thermal lines can be exploited to calculate the temperature dependence of band structures beyond semi-local DFT, by using many-body GW theory, or by including the effects of spin-orbit coupling. We will present first-principles results showing the effects of electron correlation on the strength of electron-phonon coupling, and the effects of electron-phonon coupling on topological states of matter. Supported by Robinson College, Cambridge, and the Cambridge Philosophical Society.

  14. Quasi-classical theory of electronic flux density in electronically adiabatic molecular processes.

    PubMed

    Diestler, D J

    2012-11-26

    The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one-electron diatomic systems, but attempts at generalization to many-electron polyatomic systems are frustrated by technical barriers. An alternative "quasi-classical" approach, which eliminates the explicit quantum dynamics of the electrons within a classical framework, yet retains the quantum character of the nuclear motion, appears capable of yielding EFDs for arbitrarily complex systems. Quasi-classical formulas for the EFD in simple systems agree with corresponding coupled-channels formulas. Results of the application of the new quasi-classical formula for the EFD to a model triatomic system indicate the potential of the quasi-classical scheme to elucidate the dynamical role of electrons in electronically adiabatic processes in more complex multiparticle systems.

  15. Parametric study of non-relativistic electrostatic shocks and the structure of their transition layer

    SciTech Connect

    Dieckmann, M. E.; Ahmed, H.; Sarri, G.; Doria, D.; Kourakis, I.; Borghesi, M.; Romagnani, L.; Pohl, M.

    2013-04-15

    Nonrelativistic electrostatic unmagnetized shocks are frequently observed in laboratory plasmas and they are likely to exist in astrophysical plasmas. Their maximum speed, expressed in units of the ion acoustic speed far upstream of the shock, depends only on the electron-to-ion temperature ratio if binary collisions are absent. The formation and evolution of such shocks is examined here for a wide range of shock speeds with particle-in-cell simulations. The initial temperatures of the electrons and the 400 times heavier ions are equal. Shocks form on electron time scales at Mach numbers between 1.7 and 2.2. Shocks with Mach numbers up to 2.5 form after tens of inverse ion plasma frequencies. The density of the shock-reflected ion beam increases and the number of ions crossing the shock thus decreases with an increasing Mach number, causing a slower expansion of the downstream region in its rest frame. The interval occupied by this ion beam is on a positive potential relative to the far upstream. This potential pre-heats the electrons ahead of the shock even in the absence of beam instabilities and decouples the electron temperature in the foreshock ahead of the shock from the one in the far upstream plasma. The effective Mach number of the shock is reduced by this electron heating. This effect can potentially stabilize nonrelativistic electrostatic shocks moving as fast as supernova remnant shocks.

  16. Adiabatic perturbation theory of electronic stopping in insulators

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

    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. A simple model for the nonadiabatic matrix elements is described, along with the procedure for determining its parameters.

  17. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: fundamentals.

    PubMed

    Diestler, D J

    2012-03-22

    The Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (j(e)), =1/2∫dR[Δ(b) (x;R) - Δ(a) (x;R)] even though the electrons certainly move in response to the movement of the nuclei. This article, the first of a pair, proposes a quantum-mechanical "coupled-channels" (CC) theory that allows the approximate extraction of j(e) from the electronically adiabatic BO wave function . The CC theory is detailed for H(2)(+), in which case j(e) can be resolved into components associated with two channels α (=a,b), each of which corresponds to the "collision" of an "internal" atom α (proton a or b plus electron) with the other nucleus β (proton b or a). The dynamical role of the electron, which accommodates itself instantaneously to the motion of the nuclei, is submerged in effective electronic probability (population) densities, Δ(α), associated with each channel (α). The Δ(α) densities are determined by the (time-independent) BO electronic energy eigenfunction, which depends parametrically on the configuration of the nuclei, the motion of which is governed by the usual BO nuclear Schrödinger equation. Intuitively appealing formal expressions for the electronic flux density are derived for H(2)(+).

  18. 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.

  19. 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.

  20. 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.

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

    PubMed

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

    2013-10-01

    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.

  2. Random walk theory applied to electron avalanche formation

    NASA Technical Reports Server (NTRS)

    Englert, G. W.

    1974-01-01

    Use of microscopic detail in random walk theory describing the initial formations of a large number of avalanches shows that concomitant electron transport coefficients quickly relax to equilibrium values. This enables the use of random walks having step sizes and probabilities based only on local electric field strengths and densities. 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 demonstrated for helium. Avalanche growth retardation followed by an abrupt growth augmentation as time proceeds is shown to be associated with the formation of regions of charge density extrema near the avalanche axis and within the axial distance covered by the electron swarm.

  3. Electron theory of fast and ultrafast dissipative magnetization dynamics.

    PubMed

    Fähnle, M; Illg, C

    2011-12-14

    For metallic magnets we review the experimental and electron-theoretical investigations of fast magnetization dynamics (on a timescale of ns to 100 ps) and of laser-pulse-induced ultrafast dynamics (few hundred fs). It is argued that for both situations the dominant contributions to the dissipative part of the dynamics arise from the excitation of electron-hole pairs and from the subsequent relaxation of these pairs by spin-dependent scattering processes, which transfer angular momentum to the lattice. By effective field theories (generalized breathing and bubbling Fermi-surface models) it is shown that the Gilbert equation of motion, which is often used to describe the fast dissipative magnetization dynamics, must be extended in several aspects. The basic assumptions of the Elliott-Yafet theory, which is often used to describe the ultrafast spin relaxation after laser-pulse irradiation, are discussed very critically. However, it is shown that for Ni this theory probably yields a value for the spin-relaxation time T(1) in good agreement with the experimental value. A relation between the quantity α characterizing the damping of the fast dynamics in simple situations and the time T(1) is derived. PMID:22089491

  4. Applications of effective field theory to electron scattering

    NASA Astrophysics Data System (ADS)

    Diaconescu, Luca Radu

    In this work two calculations are presented. In the first, we compute the vector analyzing power (VAP) for the elastic scattering of transversely polarized electrons from protons at low energies, using an effective theory of electrons, protons, and photons. We study all contributions through second order in E/M, where E and M are the electron energy and nucleon mass, respectively. The leading order VAP arises from the imaginary part of the interference of one- and two-photon exchange amplitudes. Sub-leading contributions are generated by the nucleon magnetic moment and charge radius, as well as recoil corrections to the leading-order amplitude. Working to second order in E/M), we obtain a prediction for A_n that is free of unknown parameters and that agrees with the recent measurement of the VAP in backward angle electron proton scattering. In the second part of this thesis the longitudinal asymmetry due to Z exchange is calculated in quasi-elastic electron-deuteron scattering at momentum transfers |Q^2| of about 0.1 GeV^2 relevant for the SAMPLE experiment. The deuteron and pn scattering-state wave functions are obtained from solutions of a Schrodinger equation with the Argonne v18 potential. Electromagnetic and weak neutral one- and two-nucleon currents are included in the calculation. The two-nucleon currents of pion range are shown to be identical to those derived in Effective Field Theory. The results indicate that two-body contributions to the asymmetry are small (about 0.2%) around the quasi-elastic peak, but become relatively more significant (about 3%) in the high-energy wing of the quasi-elastic peak.

  5. 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.

  6. 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.

  7. 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.

  8. Gamma-ray novae as probes of relativistic particle acceleration at non-relativistic shocks

    NASA Astrophysics Data System (ADS)

    Metzger, B. D.; Finzell, T.; Vurm, I.; Hascoët, R.; Beloborodov, A. M.; Chomiuk, L.

    2015-07-01

    The Fermi Large Area Telescope (LAT) discovery that classical novae produce ≳100 MeV gamma-rays establishes that shocks and relativistic particle acceleration are key features of these events. These shocks are likely to be radiative due to the high densities of the nova ejecta at early times coincident with the gamma-ray emission. Thermal X-rays radiated behind the shock are absorbed by neutral gas and reprocessed into optical emission, similar to Type IIn (interacting) supernovae. Gamma-rays are produced by collisions between relativistic protons with the nova ejecta (hadronic scenario) or inverse Compton/bremsstrahlung emission from relativistic electrons (leptonic scenario), where in both scenarios the efficiency for converting relativistic particle energy into LAT gamma-rays is at most a few tens of per cent. The measured ratio of gamma-ray and optical luminosities, Lγ/Lopt, thus sets a lower limit on the fraction of the shock power used to accelerate relativistic particles, ɛnth. The measured value of Lγ/Lopt for two classical novae, V1324 Sco and V339 Del, constrains ɛnth ≳ 10-2 and ≳10-3, respectively. Leptonic models for the gamma-ray emission are disfavoured given the low electron acceleration efficiency, ɛnth ˜ 10-4-10-3, inferred from observations of Galactic cosmic rays and particle-in-cell numerical simulations. A fraction fsh ≳ 100(ɛnth/0.01)-1 and ≳10(ɛnth/0.01)-1 per cent of the optical luminosity is powered by shocks in V1324 Sco and V339 Del, respectively. Such high fractions challenge standard models that instead attribute all nova optical emission to the direct outwards transport of thermal energy released near the white dwarf surface. We predict hard ˜10-100 keV X-ray emission coincident with the LAT emission, which should be detectable by NuSTAR or ASTRO-H, even at times when softer ≲10 keV emission is absorbed by neutral gas ahead of the shocks.

  9. 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.

  10. Theory of high-energy electron scattering by composite targets

    SciTech Connect

    Coester, F.

    1988-01-01

    The emphasis of these expository lectures is on the role of relativistic invariance and the unity of the theory for medium and high energies. Sec. 2 introduces the kinematic notation and provides an elementary derivation of the general cross section. The relevant properties of the Poincare group and the transformation properties of current operators and target states are described in Sec 3. In Sec. 4 representations of target states with kinematic light-front symmetry are briefly discussed. The focus is on two applications. An impulse approximation of inclusive electron nucleus scattering at both medium and high energies. A parton model of the proton applied to deep inelastic scattering of polarized electrons by polarized protons. 19 refs.

  11. 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.

  12. Theory of electron-cyclotron-resonance laser accelerators

    SciTech Connect

    Chen, C. )

    1992-11-15

    The cyclotron-resonance laser (CRL) accelerator is a novel concept of accelerating continuous charged-particle beams to moderately or highly relativistic energies. This paper discusses prospects and limitations of this concept. In particular, the nonlinear coupling of an intense traveling electromagnetic wave with an electron beam in a guide magnetic field is studied, and the effects of wave dispersion on particle acceleration are analyzed. For a tenuous beam, it is shown in a single-particle theory that the maximum energy gain and the maximum acceleration distance for the beam electrons in CRL accelerators with optimal magnetic taper exhibit power-law scaling on the degree of wave dispersion (measured by the parameter [omega]/[ital ck][sub [parallel

  13. 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.

  14. Advances in electron kinetics and theory of gas discharges

    SciTech Connect

    Kolobov, Vladimir I.

    2013-10-15

    Electrons, like people, are fertile and infertile: high-energy electrons are fertile and able to reproduce.”—Lev TsendinModern physics of gas discharges increasingly uses physical kinetics for analysis of non-equilibrium plasmas. The description of underlying physics at the kinetic level appears to be important for plasma applications in modern technologies. In this paper, we attempt to grasp the legacy of Professor Lev Tsendin, who advocated the use of the kinetic approach for understanding fundamental problems of gas discharges. We outline the fundamentals of electron kinetics in low-temperature plasmas, describe elements of the modern kinetic theory of gas discharges, and show examples of the theoretical approach to gas discharge problems used by Lev Tsendin. Important connections between electron kinetics in gas discharges and semiconductors are also discussed. Using several examples, we illustrate how Tsendin's ideas and methods are currently being developed for the implementation of next generation computational tools for adaptive kinetic-fluid simulations of gas discharges used in modern technologies.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  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. Theory and application of dissociative electron capture in molecular identification.

    PubMed

    Havey, Crystal D; Eberhart, Mark; Jones, Travis; Voorhees, Kent J; Laramée, James A; Cody, Robert B; Clougherty, Dennis P

    2006-04-01

    The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of compounds contained in complex matrices, such as environmental samples. In particular, EM-MS has been applied to the detection of nitrated aromatic compounds, many of which are potent mutagens and/or carcinogens and are considered environmental hazards. EM-MS expands the application and selectivity of traditional MS through the inclusion of a new dimension in the space of molecular characteristics-the electron resonance energy spectrum. EM-MS also enhances detection sensitivity as well because the entire electron flux of the proper energy can be delivered into the negative ion resonance that is analytically most useful to solving the problem at hand. However, before this tool can realize its full potential, it will be necessary to create a library of resonance energy scans from standards of the molecules for which EM-MS offers a practical means of detection. Unfortunately, the number of such standards is very large and not all of the compounds are commercially available, making this library difficult to construct. Here, an approach supplementing direct measurement with chemical inference and quantum scattering theory is presented to demonstrate the feasibility of directly calculating resonance energy spectra. This approach makes use of the symmetry of the transition-matrix element of the captured electron to discriminate between the spectra of isomers. As a way of validating this approach, the resonance values for 25 nitrated aromatic compounds were measured along with their relative abundance. Subsequently, the spectra for the isomers of nitrotoluene were shown to be consistent with the symmetry-based model. The initial success of this treatment suggests that it might be possible to predict negative ion resonances and thus

  2. On the application of quantum transport theory to electron sources.

    PubMed

    Jensen, Kevin L

    2003-01-01

    Electron sources (e.g., field emitter arrays, wide band-gap (WBG) semiconductor materials and coatings, carbon nanotubes, etc.) seek to exploit ballistic transport within the vacuum after emission from microfabricated structures. Regardless of kind, all sources strive to minimize the barrier to electron emission by engineering material properties (work function/electron affinity) or physical geometry (field enhancement) of the cathode. The unique capabilities of cold cathodes, such as instant ON/OFF performance, high brightness, high current density, large transconductance to capacitance ratio, cold emission, small size and/or low voltage operation characteristics, commend their use in several advanced devices when physical size, weight, power consumption, beam current, and pulse repletion frequency are important, e.g., RF power amplifier such as traveling wave tubes (TWTs) for radar and communications, electrodynamic tethers for satellite deboost/reboost, and electric propulsion systems such as Hall thrusters for small satellites. The theoretical program described herein is directed towards models to evaluate emission current from electron sources (in particular, emission from WBG and Spindt-type field emitter) in order to assess their utility, capabilities and performance characteristics. Modeling efforts particularly include: band bending, non-linear and resonant (Poole-Frenkel) potentials, the extension of one-dimensional theory to multi-dimensional structures, and emission site statistics due to variations in geometry and the presence of adsorbates. Two particular methodologies, namely, the modified Airy approach and metal-semiconductor statistical hyperbolic/ellipsoidal model, are described in detail in their present stage of development.

  3. A conventional, massively parallel eigensolver for electronic structure theory

    NASA Astrophysics Data System (ADS)

    Blum, V.; Scheffler, M.; Johanni, R.; Lederer, H.; Auckenthaler, Th.; Huckle, Th.; Bungartz, H.-J.; Krämer, L.; Willems, P.; Lang, B.; Havu, V.

    2011-03-01

    We demonstrate a robust large-scale, massively parallel conventional eigensolver for first-principles theory of molecules and materials. Despite much research into O (N) methods, standard approaches (Kohn-Sham or Hartree-Fock theory and excited-state formalisms) must still rely on conventional but robust O (N3) solvers for many system classes, most notably metals. Our eigensolver overcomes especially parallel scalability limitations, where standard implementations of certain steps (reduction to tridiagonal form, solution of reduced tridiagonal eigenproblem) can be a serious bottleneck already for a few hundred CPUs. We demonstrate scalable implementations of these and all other steps of the full generalized eigenvalue problem. Our largest example is a production run with 1046 Pt (heavy-metal) atoms with converged all-electron accuracy in the numeric atom-centered orbital code FHI-aims, but the implementation is generic and should easily be portable to other codes. ELPA research consortium, funded by German Ministry of Research and Education (BMBF). http://elpa.rzg.mpg.de.

  4. 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

  5. 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.

  6. 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.

  7. Refractory metals in molten salts: Theory and simulation of geometry, electronic structure, and electron transport

    NASA Astrophysics Data System (ADS)

    Koslowski, Thorsten

    2000-12-01

    In this work, we present a theoretical and numerical study of the microscopic and electronic structure of solutions of refractory metal halides in alkali halide melts, [NbCl5]x[KCl]1-x and [TaCl5]x[KCl]1-x with 0⩽x⩽0.5. The geometry of the melts is described by ensembles of charged hard spheres, the electronic structure is modeled by a tight-binding Hamiltonian, which is extended by a reaction field to describe the diabatic energy profile of the electronic self-exchange in many-orbital mixed-valence systems. Despite its simplicity, the model leads to the formation of distorted octahedral [NbCl6]- and [TaCl6]- clusters, as evident both from the inspection of the simulation geometries and from the analysis of the partial pair distribution functions. Even in the presence of the strong potential energy fluctuations characteristic of ionic liquids, the octahedral structure is manifest in the density of states in a t2g-eg splitting of the conduction band. The Hamiltonian that describes mixed-valence systems is solved self-consistently. Using an attractive Hubbard parameter of 1.5 eV, we show that the numerical results can be interpreted by Marcus' theory of outer-sphere electron transfer reactions with a reorganization energy of 2.2 eV, an electronic coupling parameter of 0.12 eV, and an activation energy of 0.42 eV. Both anion-d metal cation and intervalence charge transfer excitations contribute to the optical absorption spectrum, the latter leads to a pronounced polaron absorption peak. These findings are compared to recent experimental results.

  8. Relativistic fluid formulation and theory of intense relativistic electron beams

    SciTech Connect

    Siambis, J.G.

    1984-01-01

    A new general relativistic fluid formulation has been obtained for intense relativistic electron beams (IREB) with arbitrarily high relativistic mass factor ..gamma... This theory is valid for confined IREB equilibria such as those found inside high energy accelerators as well as in the pinched and ion-focused regimes of beam propagation in plasma channels. The new relativistic fluid formulation is based on the covariant relativistic fluid formulation of Newcomb with the parameter lambda identical to 1, in order to allow for realistic confined equilibria. The resulting equilibrium constraints require that the beam has a slow rotational velocity around its direction of propagation and that the off-diagonal thermal stress element, associated with these two directions of motion, be nonzero. The effective betatron oscillation frequency of the fluid elements of the beam is modified by the radial gradient and anisotropies in the thermal stress elements of the beam fluid. The wave equation, for sausage, hose and filamentation excitations on the relativistic fluid beam, is found to be formally identical to that obtained from the Vlasov equation approach, hence phase-mixing damping is a generic and self-consistent correlate of the new relativistic fluid formulation.

  9. 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…

  10. 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

  11. Quantum Kramers-like theory of the electron-transfer rate from weak-to-strong electronic coupling regions

    SciTech Connect

    Zhao Yi; Liang Wanzhen

    2006-09-15

    Together with the Zhu-Nakamura nonadiabatic transition formulas to treat the coupled electronic and nuclear quantum tunneling probability, we generalize quantum Kramers theory to electron-transfer rate constants. The application in the strongly condensed phase manifests that the approach correctly bridges the gap between the nonadiabatic (Fermi golden rule) and adiabatic (Kramers theory) limits in a unified way, and leads to good agreement with the quantum path integral data at low temperature.

  12. Electronic Structure of pi Systems: Part II. The Unification of Huckel and Valence Bond Theories.

    ERIC Educational Resources Information Center

    Fox, Marye Anne; Matsen, F. A.

    1985-01-01

    Presents a new view of the electronic structure of pi systems that unifies molecular orbital and valence bond theories. Describes construction of electronic structure diagrams (central to this new view) which demonstrate how configuration interaction can improve qualitative predictions made from simple Huckel theory. (JN)

  13. 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)

  14. 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)

  15. 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

  16. 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…

  17. Electron temperatures in the F region of the ionosphere - Theory and observations

    NASA Technical Reports Server (NTRS)

    Schunk, R. W.; Nagy, A. F.

    1978-01-01

    The theory and observations relating to electron temperatures in the F region of the ionosphere are reviewed. The review is divided into three basic parts. In the first part the theory concerning electron heating, cooling, and energy transport processes is reviewed, and all the relevant expressions are updated. In the second part the behavior of F region electron temperatures, as measured by satellites, rockets, and incoherent scatter radars, is discussed. This portion covers electron temperature variations with altitude, latitude, local time, season, geomagnetic activity, and solar cycle. The third part is primarily devoted to a discussion of the various attempts to compare measured and calculated F region electron temperatures.

  18. Dynamical Mean-Field Theory of Electronic Correlations in Models and Materials

    NASA Astrophysics Data System (ADS)

    Vollhardt, Dieter

    2010-11-01

    The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic correlations can have a very strong influence on the properties of materials. For example, they may turn a metal into an insulator (Mott-Hubbard metal-insulator transition). In these lecture notes I (i) introduce basic notions of the physics of correlated electronic systems, (ii) discuss the construction of mean-field theories by taking the limit of high lattice dimensions, (iii) explain the simplifications of the many-body perturbation theory in this limit which provide the basis for the formulation of a comprehensive mean-field theory for correlated fermions, the dynamical mean-field theory (DMFT), (v) derive the DMFT self-consistency equations, and (vi) apply the DMFT to investigate electronic correlations in models and materials.

  19. 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.

  20. A fully quantum theory of high-gain free-electron laser

    NASA Astrophysics Data System (ADS)

    Bonifacio, R.; Fares, H.

    2016-08-01

    The previous theory of high-gain free-electron laser (FEL) operating in the quantum regime is semiclassical because the electron dynamic is quantized but the radiation field is classically described. Here, we present for the first time a fully quantum-mechanical theory where also the field is quantized. We shall restrict to the FEL operation in the steady-state regime where the slippage length is much smaller than the bunch length. The results predicted by this theory are quite different from those of the semiclassical theory.

  1. Theory of the Control of Ultrafast Interfacial Electron Transfer

    NASA Astrophysics Data System (ADS)

    Rasmussen, Andrew Musso

    This dissertation describes the theoretial exploration of electron transfer (ET) processes at the interface between bulk and molecular or nanoscale materials. Analysis of simple model Hamiltonians, those for the two- and three-level electronic systems as well as for a single electronic level coupled to a continuum, inform an understanding of electron transfer in nontrivial systems. A new treatment of the three-level system at an undergraduate level encapsulates the hopping and superexchange mechanisms of electron transfer. The elegance of the behavior of ET from a single-level/continuum system precedes a treatment of the reverse process---quasicontinuum-to-discrete level ET. This reverse process, relevant to ET from a bulk material to a semiconductor quantum dot (QD) offers a handle for the coherent control of ET at an interface: the shape of an electronic wavepacket within the quasicontinuum. An extension of the single-level-to-continuum ET process is the injection of an electron from a QD to a wide-bandgap semiconductor nanoparticle (NP). We construct a minimal model to explain trends in ET rates at the QD/NP interface as a function of QD size. Finally, we propose a scheme to gate ET through a molecular junction via the coherent control of the torsional mode(s) of a linking molecule within the junction.

  2. Theory of collisional electron spectroscopy for gas analysis

    SciTech Connect

    Panasyuk, George Y.; Tsyganov, Alexander B.

    2012-06-01

    We develop an analytical model for a proposed method of gas analysis. The method is based on collisional electron spectroscopy, where a limited number of electron scatterings on gas molecules inside the analyzer is permitted. The proposed method can be used to identify impurity species in a main gas from the resulted energy spectra of photoelectrons collected by the cathode. The photoelectrons are produced by vacuum ultraviolet-ionization of impurity species. Physical processes are explored in the case of detecting impurities in atmospheric air. The electron velocity distribution function inside the detector is derived. It is shown that the voltage dependence of the second derivative of the cathode current with respect to the applied cathode voltage can provide electron energy spectrum and subsequent identification of the impurity species.

  3. Theory And Design Of Thermionic Electron Beam Guns

    SciTech Connect

    Iqbal, Munawar; Fazal-e-Aleem

    2005-03-17

    Electron beam technology has a long history and wide applications in various fields including high-energy physics. The unique properties, which one can develop by using different configurations, have been one of the strongest driving forces for this multi-dimensional technology. In this paper, we will take up the subject along with applications in various areas of physics. We will particularly focus on the developments of electron beam sources by our laboratory.

  4. 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)

  5. 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)

  6. Conformational analysis of cellobiose by electronic structure theories

    Technology Transfer Automated Retrieval System (TEKTRAN)

    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...

  7. 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.

  8. 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.

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

    SciTech Connect

    Palffy, Adriana; Scheid, Werner; Harman, Zoltan

    2006-01-15

    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.

  10. 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.

  11. Theory of the spin relaxation of conduction electrons in silicon.

    PubMed

    Cheng, J L; Wu, M W; Fabian, J

    2010-01-01

    A realistic pseudopotential model is introduced to investigate the phonon-induced spin relaxation of conduction electrons in bulk silicon. We find a surprisingly subtle interference of the Elliott and Yafet processes affecting the spin relaxation over a wide temperature range, suppressing the significance of the intravalley spin-flip scattering, previously considered dominant, above roughly 120 K. The calculated spin relaxation times T1 agree with the spin resonance and spin injection data, following a T(-3) temperature dependence. The valley anisotropy of T1 and the spin relaxation rates for hot electrons are predicted.

  12. 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…

  13. 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…

  14. A microscopic theory of desorption induced by electronic transitions

    NASA Astrophysics Data System (ADS)

    Kasai, Hideaki; Okiji, Ayao; Tsuchiura, Hiroki

    1996-08-01

    Desorption induced by electronic transitions (DIET) in two cases is investigated from a microscopic point of view. In case A, where a single electron in a state of the localized kind (localized around adsorbates) is excited into a state of the extended kind (extended into the bosom of the substrate), the shape of the excited-state potential-energy surface (PES) may differ markedly from that of the ground-state PES for adsorbate motion. The Franck-Condon factor then takes a finite value, giving rise to a finite desorption probability. In case B, where a single electron in a state of the extended kind is excited into another state of the extended kind, the shape of the excited-state PES is practically the same as that of the ground-state PES. The Frank-Condon factor is then zero. In such a case, one should take DIET as a single-step (coherent) process and take into account the adsorbate-position dependence of the matrix element for state transitions of the electron system in order to obtain a finite desorption probability.

  15. Density matrix embedding theory for interacting electron-phonon systems

    NASA Astrophysics Data System (ADS)

    Sandhoefer, Barbara; Chan, Garnet Kin-Lic

    2016-08-01

    We describe the extension of the density matrix embedding theory framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We illustrate the concepts within the context of the one-dimensional Hubbard-Holstein model, where the phonon bath states are obtained from the Schmidt decomposition of a self-consistently adjusted coherent state. We benchmark our results against accurate density matrix renormalization group calculations.

  16. Theory of photoinduced phase transitions in itinerant electron systems

    NASA Astrophysics Data System (ADS)

    Yonemitsu, Kenji; Nasu, Keiichiro

    2008-08-01

    Theoretical progress in the research of photoinduced phase transitions is reviewed with closely related experiments. After a brief introduction of stochastic evolution in statistical systems and domino effects in localized electron systems, we treat photoinduced dynamics in itinerant-electron systems. Relevant interactions are required in the models to describe the fast and ultrafast charge-lattice-coupled dynamics after photoexcitations. First, we discuss neutral-ionic transitions in the mixed-stack charge-transfer complex, TTF-CA. When induced by intrachain charge-transfer photoexcitations, the dynamics of the ionic-to-neutral transition are characterized by a threshold behavior, while those of the neutral-to-ionic transition by an almost linear behavior. The difference originates from the different electron correlations in the neutral and ionic phases. Second, we deal with halogen-bridged metal complexes, which show metal, Mott insulator, charge-density-wave, and charge-polarization phases. The latter two phases have different broken symmetries. The charge-density-wave to charge-polarization transition is much more easily achieved than the reverse transition. This is clarified by considering microscopic charge-transfer processes. The transition from the charge-density-wave to Mott insulator phases and that from the Mott insulator to metal phases proceed much faster than those between the low-symmetry phases. Next, we discuss ultrafast, inverse spin-Peierls transitions in an organic radical crystal and alkali-TCNQ from the viewpoint of intradimer and interdimer charge-transfer excitations. Then, we study photogenerated electrons in the quantum paraelectric perovskite, SrTiO 3, which are assumed to couple differently with soft-anharmonic phonons and breathing-type high-energy phonons. The different electron-phonon couplings result in two types of polarons, a “super-paraelectric large polaron” with a quasi-global parity violation, and an “off-center-type self

  17. 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

  18. 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,…

  19. 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.

  20. A Lagrangian theory of the classical spinning electron

    NASA Astrophysics Data System (ADS)

    Nash, P. L.

    1984-06-01

    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.

  1. 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.

  2. Temporally-quantized theory of exponential radioactive decay: Resolution of Zeno's paradox of quantum theory

    NASA Astrophysics Data System (ADS)

    Golden, Sidney

    1995-02-01

    As characterized experimentally by Rutherford, an essential feature of radioactive decompositions is their being constituted of randomly occurring events in terms of which the decomposing systems exhibit exponential temporal decay behavior with associated characteristic half-lives. This feature is rigorously accounted for generally by the recent temporally-quantized dynamical theory of strictly-irreversible evolution of isolated and localized non-relativistic quantum systems, which theory also obviates the celebrated Zeno's paradox of conventional quantum theory.

  3. Can Social Cognitive Theories Help Us Understand Nurses' Use of Electronic Health Records?

    PubMed

    Strudwick, Gillian; Booth, Richard; Mistry, Kartini

    2016-04-01

    Electronic health record implementations have accelerated in clinical settings around the world in an effort to improve patient safety and enhance efficiencies related to care delivery. As the largest group of healthcare professionals globally, nurses play an important role in the use of these records and ensuring their benefits are realized. Social cognitive theories such as the Theory of Reasoned Action, Theory of Planned Behaviour, and the Technology Acceptance Model have been developed to explain behavior. Given that variation in nurses' electronic health record utilization may influence the degree to which benefits are realized, the aim of this article is to explore how the use of these social cognitive theories may assist organizations implementing electronic health records to facilitate deeper-level adoption of this type of clinical technology.

  4. Can Social Cognitive Theories Help Us Understand Nurses' Use of Electronic Health Records?

    PubMed

    Strudwick, Gillian; Booth, Richard; Mistry, Kartini

    2016-04-01

    Electronic health record implementations have accelerated in clinical settings around the world in an effort to improve patient safety and enhance efficiencies related to care delivery. As the largest group of healthcare professionals globally, nurses play an important role in the use of these records and ensuring their benefits are realized. Social cognitive theories such as the Theory of Reasoned Action, Theory of Planned Behaviour, and the Technology Acceptance Model have been developed to explain behavior. Given that variation in nurses' electronic health record utilization may influence the degree to which benefits are realized, the aim of this article is to explore how the use of these social cognitive theories may assist organizations implementing electronic health records to facilitate deeper-level adoption of this type of clinical technology. PMID:26844529

  5. Theory of magnetically insulated electron flows in coaxial pulsed power transmission lines

    NASA Astrophysics Data System (ADS)

    Lawconnell, Robert I.; Neri, Jesse

    1990-03-01

    The Cartesian magnetically insulated transmission line (MITL) theory of Mendel et al. [Appl. Phys. 50, 3830 (1979); Phys. Fluids 26, 3628 (1983)] is extended to cylindrical coordinates. A set of equations that describe arbitrary electron flows in cylindrical coordinates is presented. These equations are used to derive a general theory for laminar magnetically insulated electron flows. The laminar theory allows one to specify the potentials, fields, and densities across a coaxial line undergoing explosive electron emission at the cathode. The theory is different from others available in cylindrical coordinates in that the canonical momentum and total energy for each electron may be nonzero across the electron sheath. A nonzero canonical momentum and total energy for the electrons in the sheath allows the model to produce one-dimensional flows that resemble flows from lines with impedance mismatches and perturbing structures. The laminar theory is used to derive two new self-consistent cylindrical flow solutions: (1) for a constant density profile and (2) for a quadratic density profile of the form ρ=ρc[(r2m-r2)/(r2m-r2c)]. This profile is of interest in that it is similar to profiles observed in a long MITL simulation [Appl. Phys. 50, 4996 (1979)]. The theoretical flows are compared to numerical results obtained with two-dimensional (2-D) electromagnetic particle-in-cell (PIC) codes.

  6. 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

  7. 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.

  8. A theory for the Langmuir waves in the electron foreshock

    NASA Technical Reports Server (NTRS)

    Cairns, Iver H.

    1987-01-01

    A comprehensive theory for the Langmuir waves in the earth's foreshock involving saturation of the kinetic version of the beam instability by quasi-linear relaxation is proposed in this paper. Reactive and kinetic beam instabilities are shown to be the two limiting versions of a single instability whose analytically and numerically derived descriptions are shown to form a consistent picture. It is pointed out that the reactive instability gives rise only to narrow-band growth while the kinetic instability gives rise to wide-band growth. Arguments for describing the Langmuir wave growth in terms of the kinetic instability are given, and four suppression mechanisms for the kinetic instability are discussed. It is suggested that quasi-linear relaxation limits the Langmuir growth and gives rise to distributions qualitatively similar to the observed distribution functions, and arguments in favor of this hypothesis are presented.

  9. 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. PMID:18047947

  10. 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.

  11. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: application to the hydrogen molecule ion.

    PubMed

    Diestler, D J; Kenfack, A; Manz, J; Paulus, B

    2012-03-22

    This article presents the results of the first quantum simulations of the electronic flux density (j(e)) by the "coupled-channels" (CC) theory, the fundamentals of which are presented in the previous article [Diestler, D. J. J. Phys. Chem. A 2012, DOI: 10.1021/jp207843z]. The principal advantage of the CC scheme is that it employs exclusively standard methods of quantum chemistry and quantum dynamics within the framework of the Born-Oppenheimer approximation (BOA). The CC theory goes beyond the BOA in that it yields a nonzero j(e) for electronically adiabatic processes, in contradistinction to the BOA itself, which always gives j(e) = 0. The CC is applied to oriented H(2)(+) vibrating in the electronic ground state ((2)Σ(g)(+)), for which the nuclear and electronic flux densities evolve on a common time scale of about 22 fs per vibrational period. The system is chosen as a touchstone for the CC theory, because it is the only one for which highly accurate flux densities have been calculated numerically without invoking the BOA [Barth et al, Chem. Phys. Lett. 2009, 481, 118]. Good agreement between CC and accurate results supports the CC approach, another advantage of which is that it allows a transparent interpretation of the temporal and spatial properties of j(e).

  12. Fokker Planck theory for energetic electron deposition in laser fusion

    NASA Astrophysics Data System (ADS)

    Manheimer, Wallace; Colombant, Denis

    2014-10-01

    We have developed a Fokker Planck model to calculate the transport and deposition of energetic electrons, produced for instance by the two plasmon decay instability at the quarter critical surface. In steady state, the Fokker Planck equation reduces to a single universal equation in energy and space, an equation which appears to be quite simple, but which has a rather unconventional boundary condition. The equation is equally valid in planar and spherical geometry, and it depends on only a single parameter, the charge state Z. Hence one can solve for a universal solution, valid for each Z. An asymptotic solution to this equation will be presented, which allows the heating of the main plasma to be calculated from a simple analytical expression. A more accurate solution in terms of a Bessel function expansion will also be presented. From this, one obtains a heating rate which can be simply incorporated into fluid simulations.

  13. Electronic structure of aluminum nitride: Theory and experiment

    SciTech Connect

    Loughin, S.; French, R.H. ); Ching, W.Y.; Xu, Y.N. ); Slack, G.A. )

    1993-08-30

    We report the results of a vacuum ultraviolet (VUV) study of single crystal and polycrystalline AlN over the range 4--40 eV and compare these with theoretical optical properties calculated from first principles using an orthogonalized linear combination of atomic orbitals in the local density approximation. The electronic structure of AlN has a two-dimensional (2D) character indicated by logarithmic divergences at 8.7 and 14 eV. These mark the centers of two sets of 2D critical points which are associated with N 2[ital p][r arrow]Al 3[ital s] transitions and Al=N[r arrow]Al 3[ital p] transitions, respectively. A third feature is centered at 33 eV and associated with N 2[ital s][r arrow]Al 3[ital d] transitions.

  14. Quantum Optics Theory of Electronic Noise in Coherent Conductors

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

    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)].

  15. 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)].

  16. 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.

  17. 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%.

  18. Gyrokinetic stability theory of electron-positron plasmas

    NASA Astrophysics Data System (ADS)

    Helander, P.; Connor, J. W.

    2016-06-01

    > The linear gyrokinetic stability properties of magnetically confined electron-positron plasmas are investigated in the parameter regime most likely to be relevant for the first laboratory experiments involving such plasmas, where the density is small enough that collisions can be ignored and the Debye length substantially exceeds the gyroradius. Although the plasma beta is very small, electromagnetic effects are retained, but magnetic compressibility can be neglected. The work of a previous publication (Helander, Phys. Rev. Lett., vol. 113, 2014a, 135003) is thus extended to include electromagnetic instabilities, which are of importance in closed-field-line configurations, where such instabilities can occur at arbitrarily low pressure. It is found that gyrokinetic instabilities are completely absent if the magnetic field is homogeneous: any instability must involve magnetic curvature or shear. Furthermore, in dipole magnetic fields, the stability threshold for interchange modes with wavelengths exceeding the Debye radius coincides with that in ideal magnetohydrodynamics. Above this threshold, the quasilinear particle flux is directed inward if the temperature gradient is sufficiently large, leading to spontaneous peaking of the density profile.

  19. 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.

  20. Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

    SciTech Connect

    Guido, Ciro A. Cortona, Pietro; Adamo, Carlo

    2014-03-14

    We extend our previous definition of the metric Δr for electronic excitations in the framework of the time-dependent density functional theory [C. A. Guido, P. Cortona, B. Mennucci, and C. Adamo, J. Chem. Theory Comput. 9, 3118 (2013)], by including a measure of the difference of electronic position variances in passing from occupied to virtual orbitals. This new definition, called Γ, permits applications in those situations where the Δr-index is not helpful: transitions in centrosymmetric systems and Rydberg excitations. The Γ-metric is then extended by using the Natural Transition Orbitals, thus providing an intuitive picture of how locally the electron density changes during the electronic transitions. Furthermore, the Γ values give insight about the functional performances in reproducing different type of transitions, and allow one to define a “confidence radius” for GGA and hybrid functionals.

  1. 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

    2012-08-01

    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 (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.

  2. Correlated R-matrix theory of electron scattering: A coupled-cluster approach

    NASA Astrophysics Data System (ADS)

    Sur, Chiranjib; Pradhan, Anil; Sadayappan, P.

    2007-06-01

    Study of electron scattering from heavy atoms/ions not only demands high speed computing machines but also improved theoretical descriptions of the relativistic and correlation effects for the target atoms/ions as well. We will give an outline of the coupled-cluster R-matrix (CCRM) theory to incorporate the effect of electron correlation through coupled-cluster theory (CCT), the size extensive and one of the most accurate many body theories which is equivalant to an all-order many-body perturbation theory (MBPT). General theoretical formulation of CCRM and the computational implementation using the high level Mathematica style language compiler known as Tensor Contraction Engine (TCE) will be presented. Electronic structure calculations using CCT involve large collections of tensor contractions (generalized matrix multiplications). TCE searches for an optimal implementation of these tensor contraction expressions and generates high performance FORTRAN code for CCT. We will also comment on the interfacing of TCE generated code with the Breit-Pauli R-matrix code to make a next generation CCRM software package. This theoretical formulation and the new sets of codes can be used to study electron scattering / photoionization in heavy atomic systems where relativistic and electron correlation effects are very important.

  3. Some useful odds and ends from the n-electron valence state perturbation theory.

    PubMed

    Angeli, Celestino; Cimiraglia, Renzo

    2014-08-21

    The n-electron valence state perturbation theory makes use of zero-order wave functions whose energies are endowed with a direct physical interest, describing various processes occurring in the active space (removal/addition of one or two electrons, electronic excitations). It is shown that the zero-order energies related to the process of removal of an electron from the active space provide a reasonable and cheap approximation to the vertical ionization potentials. The zero-order energies referring to the process of an electronic excitation within the active space can also provide a first approximation to electronic transition energies, provided that a careful choice of the active molecular orbitals is performed. Test calculations have been carried out on the molecules N2 and H2CO.

  4. Accuracy of the non-relativistic approximation to relativistic probability densities for a low-speed weak-gravity system

    NASA Astrophysics Data System (ADS)

    Liang, Shiuan-Ni; Lan, Boon Leong

    2015-11-01

    The Newtonian and general-relativistic position and velocity probability densities, which are calculated from the same initial Gaussian ensemble of trajectories using the same system parameters, are compared for a low-speed weak-gravity bouncing ball system. The Newtonian approximation to the general-relativistic probability densities does not always break down rapidly if the trajectories in the ensembles are chaotic -- the rapid breakdown occurs only if the initial position and velocity standard deviations are sufficiently small. This result is in contrast to the previously studied single-trajectory case where the Newtonian approximation to a general-relativistic trajectory will always break down rapidly if the two trajectories are chaotic. Similar rapid breakdown of the Newtonian approximation to the general-relativistic probability densities should also occur for other low-speed weak-gravity chaotic systems since it is due to sensitivity to the small difference between the two dynamical theories at low speed and weak gravity. For the bouncing ball system, the breakdown of the Newtonian approximation is transient because the Newtonian and general-relativistic probability densities eventually converge to invariant densities which are close in agreement.

  5. 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(-).

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

    NASA Astrophysics Data System (ADS)

    Head-Gordon, Martin; Maslen, Paul E.; White, Christopher 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 Møller-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.

  7. 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.

  8. EMHD theory and observations of electron solitary waves in magnetotail plasmas

    NASA Astrophysics Data System (ADS)

    Ji, Xiao-Fei; Wang, Xiao-Gang; Sun, Wei-Jie; Xiao, Chi-Jie; Shi, Quan-Qi; Liu, Jiang; Pu, Zu-Yin

    2014-06-01

    A new approach of electron magnetohydrodynamics (EMHD) is developed by including the anisotropy of the electron pressure tensor to take Biermann battery effect into account. Based on the model, the dispersion relation of slow and fast electron magnetosonic modes are derived. A Korteweg-de Vries equation is then obtained from the wave equation to get a solution of one-dimensional slow-mode soliton. Furthermore, according to measurements of Cluster and Time History of Events and Macroscale Interactions during Substorms, we find a good agreement between the theory and observations of magnetic field depression and perpendicular pressure increase.

  9. Electronic properties of T graphene-like C-BN sheets: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Majidi, R.

    2015-11-01

    We have used density functional theory to study the electronic properties of T graphene-like C, C-BN and BN sheets. The planar T graphene with metallic property has been considered. The results show that the presence of BN has a considerable effect on the electronic properties of T graphene. The T graphene-like C-BN and BN sheets show semiconducting properties. The energy band gap is increased by enhancing the number of BN units. The possibility of opening and controlling band gap opens the door for T graphene in switchable electronic devices.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. A two-scale approach to electron correlation in multiconfigurational perturbation theory.

    PubMed

    Farahani, Pooria; Roca-Sanjuán, Daniel; Aquilante, Francesco

    2014-08-15

    We present a new approach for the calculation of dynamic electron correlation effects in large molecular systems using multiconfigurational second-order perturbation theory (CASPT2). The method is restricted to cases where partitioning of the molecular system into an active site and an environment is meaningful. Only dynamic correlation effects derived from orbitals extending over the active site are included at the CASPT2 level of theory, whereas the correlation effects of the environment are retrieved at lower computational costs. For sufficiently large systems, the small errors introduced by this approximation are contrasted by the substantial savings in both storage and computational demands compared to the full CASPT2 calculation. Provided that static correlation effects are correctly taken into account for the whole system, the proposed scheme represent a hierarchical approach to the electron correlation problem, where two molecular scales are treated each by means of the most suitable level of theory.

  16. Theory of screening and electron mobility: Application to n-type silicon

    NASA Astrophysics Data System (ADS)

    Sanborn, B. A.; Allen, P. B.; Mahan, G. D.

    1992-12-01

    The dielectric function for semidegenerate n-type silicon is calculated in both the random-phase approximation (RPA) and the Singwi-Tosi-Land-Sjölander (STLS) approximation in a study of linear screening theory and electron mobility. Using a spherical effective-mass model for the six conduction-band valleys, the Boltzmann equation is solved exactly for phonon plus impurity scattering and the resulting mobility is compared with experiment. Significant differences are found in doped silicon at nonzero temperatures between Boltzmann equation solutions in the RPA Born approximation and the less accurate force-force correlation function formula for the electrical resistivity due to electron-impurity scattering. Phonon scattering has only secondary importance and is treated by standard deformation-potential models. The problem of scattering by linearly screened ionized impurities is treated with exact phase-shift scattering theory. RPA phase-shift calculated electron mobilities in n-type silicon at 300 and 77 K agree more closely with experiment than the Born approximation or Thomas-Fermi calculations. The local field correction to RPA screening of impurity potentials is not significant in scattering cross sections when the electron-electron vertex function is included. However, assuming full ionization, the STLS dielectric function yields negative electronic compressibilities at 77 K in a concentration region centered approximately where the metal-insulator transition takes place at T=0, and coinciding with strong violations of the Friedel sum rule by linearly screened potentials. Strong Coulomb interactions are indicated and imply an inadequacy of linear screening theory, the Born approximation, and the Boltzmann equation for electron-impurity scattering applied to the electron-gas model for doped silicon at low temperature, despite apparently good agreement with experiment.

  17. Theory of light-induced drift of electrons in coupled quantum wells

    NASA Astrophysics Data System (ADS)

    Stockman, Mark I.; Muratov, Leonid S.; George, Thomas F.

    1992-10-01

    A theory of the new effect of light-induced drift (LID) in coupled potential wells is developed on the basis of the density-matrix method. The effect appears when light excites intersubband electronic transitions. LID manifests itself as the photocurrent of the two-dimensional electron gas in the well plane, which depends on coherent electron tunneling between the coupled wells. The theory shows the effect to possess distinctive features such as a characteristic antisymmetric spectral contour consisting of four alternating positive and negative peaks and the change of sign of the LID current with the sign change of the bias normal to the quantum-well plane. The quantitative estimates for GaAs wells show the LID current to be readily detectable.

  18. 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.

  19. Density functional theory description of electronic properties of wurtzite zinc oxide

    NASA Astrophysics Data System (ADS)

    Franklin, L.; Ekuma, C. E.; Zhao, G. L.; Bagayoko, D.

    2013-05-01

    We report calculated, electronic properties of wurtzite zinc oxide (w-ZnO). We solved self-consistently the two inherently coupled equations of density functional theory (DFT), following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by the work of Ekuma and Franklin (BZW-EF). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Most of the calculated, electronic properties of w-ZnO are in excellent agreement with experiment, including our zero temperature band gap of 3.39 eV and the electron effective mass. The doubly self-consistent approach utilized in this work points to the ability of theory to predict accurately key properties of semiconductors and hence to inform and to guide the design and fabrication of semiconductor-based devices.

  20. 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.

  1. Linear theory of large-orbit gyrotron traveling wave amplifiers with misaligned electron beam

    SciTech Connect

    Jiao Chongqing; Luo Jirun

    2010-11-15

    A linear theory of large-orbit gyrotron traveling wave amplifiers (gyro-TWAs), which can be applied to analyze the effect of electron beam misalignment, is developed by specializing the corresponding theory of small-orbit gyro-TWAs. The linear theory is validated by comparing with a nonlinear theory. Numerical results show that beam misalignment can reduce linear gain and amplification bandwidth of large-orbit gyro-TWAs and increase the starting length of large-orbit gyro-BWOs for modes in accordance with the mode-selective condition. In addition, beam misalignment can also break the limitation of mode-selective condition and make the instability problem more complex.

  2. Criticality of the electron-nucleus cusp condition to local effective potential-energy theories

    SciTech Connect

    Pan Xiaoyin; Sahni, Viraht

    2003-01-01

    Local(multiplicative) effective potential energy-theories of electronic structure comprise the transformation of the Schroedinger equation for interacting Fermi systems to model noninteracting Fermi or Bose systems whereby the equivalent density and energy are obtained. By employing the integrated form of the Kato electron-nucleus cusp condition, we prove that the effective electron-interaction potential energy of these model fermions or bosons is finite at a nucleus. The proof is general and valid for arbitrary system whether it be atomic, molecular, or solid state, and for arbitrary state and symmetry. This then provides justification for all prior work in the literature based on the assumption of finiteness of this potential energy at a nucleus. We further demonstrate the criticality of the electron-nucleus cusp condition to such theories by an example of the hydrogen molecule. We show thereby that both model system effective electron-interaction potential energies, as determined from densities derived from accurate wave functions, will be singular at the nucleus unless the wave function satisfies the electron-nucleus cusp condition.

  3. 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)-,

  4. Trapped electron mode driven electron heat transport in JET: experimental investigation and gyro-kinetic theory validation

    NASA Astrophysics Data System (ADS)

    Bonanomi, N.; Mantica, P.; Szepesi, G.; Hawkes, N.; Lerche, E.; Migliano, P.; Peeters, A.; Sozzi, C.; Tsalas, M.; Van Eester, D.; Contributors, JET

    2015-09-01

    The main purpose of this work is to study the dependence of trapped electron modes (TEM) threshold and of electron stiffness on the most relevant plasma parameters. Dedicated transport experiments based on heat flux scans and Te modulation have been performed in JET in TEM dominated plasmas with pure ICRH electron heating and a numerical study using gyrokinetic simulations has been performed with the code GKW. Using multilinear regressions on the experimental data, the stabilizing effect of magnetic shear predicted by theory for our plasma parameters is confirmed while no significant effect of safety factor was found. Good quantitative agreement is found between the TEM thresholds found in the experiments and calculated with linear GKW simulations. Non-linear simulations have given further confirmation of the threshold values and allowed comparison with the values of stiffness found experimentally. Perturbative studies using RF power modulation indicate the existence of an inward convective term for the electron heat flux. Adding NBI power, ion temperature gradient (ITG) modes become dominant and a reduction of |\

  5. Plasma pressure broadening for few-electron emitters including strong electron collisions within a quantum-statistical theory.

    PubMed

    Lorenzen, Sonja; Omar, Banaz; Zammit, Mark C; Fursa, Dmitry V; Bray, Igor

    2014-02-01

    To apply spectroscopy as a diagnostic tool for dense plasmas, a theoretical approach to pressure broadening is indispensable. Here, a quantum-statistical theory is used to calculate spectral line shapes of few-electron atoms. Ionic perturbers are treated quasistatically as well as dynamically via a frequency fluctuation model. Electronic perturbers are treated in the impact approximation. Strong electron-emitter collisions are consistently taken into account with an effective two-particle T-matrix approach. Convergent close-coupling calculations give scattering amplitudes including Debye screening for neutral emitters. For charged emitters, the effect of plasma screening is estimated. The electron densities considered reach up to n(e) = 10(27) m(-3). Temperatures are between T = 10(4) and 10(5) K. The results are compared with a dynamically screened Born approximation for Lyman lines of H and H-like Li as well as for the He 3889 Å line. For the last, a comprehensive comparison to simulations and experiments is given. For the H Lyman-α line, the width and shift are drastically reduced by the Debye screening. In the T-matrix approach, the line shape is notably changed due to the dependence on the magnetic quantum number of the emitter, whereas the difference between spin-scattering channels is negligible.

  6. Adiabatic theory of the linear hose instability of a relativistic electron beam propagating in resistive plasma

    SciTech Connect

    O'Brien, K.J.

    1985-01-01

    It is demonstrated that the cold Vlasov beam, the circle-limit of the warm Vlasov beam, the spread-mass model, and the energy-group model of a relativistic electron beam undergoing linear hose instability, are all formally equivalent. Therefore, the circle-orbit beam is the natural starting point for a higher order theory. Introducing the next order in non-circularity the author makes contact with the adiabatic theory for warm beams. The adiabatic theory is founded upon the existence of transverse action invariants that remain sufficiently well-defined, despite the nonaxisymmetric potential and the coupling resonances driven by linear hose instability. The existence of action invariants enables the elimination of a fast variable, analogous to gyro-motion, called vortex-gyration. One problem with adiabatic beam theory is that coupling resonances between the degrees of freedom could destroy the adiabatic invariants upon which the theory rests. KAM theory is employed here to study the destruction of action invariants due to linear hose instability. Nonaxisymmetric adiabatic beams are defined to be those for which KAM tori exist in the transverse phase space. For hose deflections of the magnitude considered in linear theory, KAM tori persist, preventing the destruction of the invariants.

  7. 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.

  8. 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.

  9. 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. PMID:25135665

  10. 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.

  11. Perturbation theory of relativistic corrections. 2. Analysis and classification of known and other possible methods

    NASA Astrophysics Data System (ADS)

    Kutzelnigg, W.

    1990-03-01

    Methods for perturbation theory of relativistic corrections for an electron in a Coulomb field are divided into three categories: (1) in terms of 4-component spinors; (2) in terms of the ‘large components’ of the Dirac spinor; (3) involving a Foldy-Wouthuysen type transformation, where one attempts to obtain a two-component spinor different from the ‘large component’. In methods of category 1 (the ‘direct perturbation theory’ of paper I of this series, the related approaches by Rutkowski as well as by Gesteszy, Grosse, and Thaller and a somewhat different one by Moore) the wave function, the energy and the Hamiltonian are analytic in c -2. No divergent terms arise. In methods of category 2 (that of the elemination of the small component as well as a similarity transformation in intermediate normalization) wave function and energy are still analytic in c -2, but the effective Hamiltonian no longer is. Regularized results can be obtained by controlled cancellation of divergent terms. In category 3 both the effective Hamiltonian and the wave function are highly singular and non-analytic in c -1. A controlled cancellation of divergent terms is at least very difficult. These pathologic feature survive in the non-relativistic limit and have hence little to do with relativistic effects. They are related to the fact that for r → 0 the sign of the quantum number κ rather than that of the energy determines which component of the Dirac spinor is large and which is small. In the limit r → 0 and c → ∞ the Foldy-Wouthuysen wave function of a 2 p 1/2 state is a 1 p wave function. Hierarchies of transformations of the Dirac equation and its non-relativistic limit are presented and discussed. Finally the problem of the regularization of effective Hamiltonians on 2-component level ‘for electrons only’ is addressed.

  12. 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.

  13. 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).

  14. 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.

  15. Electronic-Structure Theory of Organic Semiconductors: Charge-Transport Parameters and Metal/Organic Interfaces

    NASA Astrophysics Data System (ADS)

    Coropceanu, Veaceslav; Li, Hong; Winget, Paul; Zhu, Lingyun; Brédas, Jean-Luc

    2013-07-01

    We focus this review on the theoretical description, at the density functional theory level, of two key processes that are common to electronic devices based on organic semiconductors (such as organic light-emitting diodes, field-effect transistors, and solar cells), namely charge transport and charge injection from electrodes. By using representative examples of current interest, our main goal is to introduce some of the reliable theoretical methodologies that can best depict these processes. We first discuss the evaluation of the microscopic parameters that determine charge-carrier transport in organic molecular crystals, i.e., electronic couplings and electron-vibration couplings. We then examine the electronic structure at interfaces between an organic layer and a metal or conducting oxide electrode, with an emphasis on the work-function modifications induced by the organic layer and on the interfacial energy-level alignments.

  16. 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.

  17. 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.

  18. Effective Field Theories for Baryons with Two- and Three-Heavy Quarks

    NASA Astrophysics Data System (ADS)

    Vairo, Antonio

    2011-03-01

    Baryons made of two or three heavy quarks can be described in the modern language of non- relativistic effective field theories. These, besides allowing a rigorous treatment of the systems, provide new insight in the nature of the three-body interaction in QCD.

  19. 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.

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

    PubMed

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

    2016-05-18

    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. PMID:27094207

  1. 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.

  2. First-principles Theory of the Momentum-dependent Local Ansatz for Correlated Electron System

    NASA Astrophysics Data System (ADS)

    Chandra, Sumal; Kakehashi, Yoshiro

    The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the first-principles version using the tight-binding LDA+U Hamiltonian. We demonstrate for the paramagnetic Fe that the first-principles MLA can describe a reasonable correlation energy gain and suppression of charge fluctuations due to electron correlations. Furthermore, we show that the MLA yields a distinct momentum dependence of the momentum distribution, and thus improves the Gutzwiller wavefunction.

  3. 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.

  4. 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!

  5. 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.

  6. 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.

  7. Communication: A Jastrow factor coupled cluster theory for weak and strong electron correlation

    SciTech Connect

    Neuscamman, Eric

    2013-11-14

    We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an antisymmetric geminal power reference, two features not present in traditional coupled cluster that facilitate a nearly exact description of the strong electron correlations in minimal-basis N{sub 2} bond breaking. In double-ζ treatments of the HF and H{sub 2}O bond dissociations, where both weak and strong correlations are important, this polynomial cost method proves more accurate than either traditional coupled cluster or complete active space perturbation theory. These preliminary successes suggest a deep connection between the ways in which cluster operators and Jastrow factors encode correlation.

  8. 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.

  9. 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.

  10. 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

  11. Asymptotic near-nucleus structure of the electron-interaction potential in local effective potential theories

    SciTech Connect

    Qian, Zhixin; Sahni, Viraht

    2007-03-15

    In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction potential v{sub ee}(r). In previous work, it has been shown that for spherically symmetric or sphericalized systems, the asymptotic near-nucleus expansion of this potential is v{sub ee}(r)=v{sub ee}(0)+{beta}r+O(r{sup 2}), with v{sub ee}(0) being finite. By assuming that the Schroedinger and local effective potential theory wave functions are analytic near the nucleus of atoms, we prove the following via quantal density functional theory (QDFT): (i) Correlations due to the Pauli principle and Coulomb correlations 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 contributions of these effects being determined analytically. We also derive by application of adiabatic coupling constant perturbation theory via QDFT (iv) the asymptotic near-nucleus expansion of the Hohenberg-Kohn-Sham theory exchange v{sub x}(r) and correlation v{sub c}(r) potentials. These functions also approach the nucleus linearly with the linear term of v{sub x}(r) being solely due to the lowest-order correlation kinetic effects, and the linear term of v{sub c}(r) being due solely to the higher-order correlation kinetic contributions. The above conclusions are equally valid for systems of arbitrary symmetry, provided spherical averages of the properties are employed.

  12. Regge trajectories in N = 2 supersymmetric Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Córdova, Clay

    2016-09-01

    We demonstrate that N = 2 supersymmetric non-Abelian gauge theories have towers of BPS particles obeying a Regge relation, J ˜ m 2, between their angular momenta, J, and their masses, m. For SU( N) Yang-Mills theories, we estimate the slope of these Regge trajectories using a non-relativistic quiver quantum mechanics model. Along the way, we also prove various structure theorems for the quiver moduli spaces that appear in the calculation.

  13. Regge trajectories in {N} = 2 supersymmetric Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Córdova, Clay

    2016-09-01

    We demonstrate that {N} = 2 supersymmetric non-Abelian gauge theories have towers of BPS particles obeying a Regge relation, J ˜ m 2, between their angular momenta, J, and their masses, m. For SU( N) Yang-Mills theories, we estimate the slope of these Regge trajectories using a non-relativistic quiver quantum mechanics model. Along the way, we also prove various structure theorems for the quiver moduli spaces that appear in the calculation.

  14. Quantum theory of concerted electronic and nuclear fluxes associated with adiabatic intramolecular processes.

    PubMed

    Bredtmann, Timm; Diestler, Dennis J; Li, Si-Dian; Manz, Jörn; Pérez-Torres, Jhon Fredy; Tian, Wen-Juan; Wu, Yan-Bo; Yang, Yonggang; Zhai, Hua-Jin

    2015-11-28

    An elementary molecular process can be characterized by the flow of particles (i.e., electrons and nuclei) that compose the system. The flow, in turn, is quantitatively described by the flux (i.e., the time-sequence of maps of the rate of flow of particles though specified surfaces of observation) or, in more detail, by the flux density. The quantum theory of concerted electronic and nuclear fluxes (CENFs) associated with electronically adiabatic intramolecular processes is presented. In particular, it is emphasized how the electronic continuity equation can be employed to circumvent the failure of the Born-Oppenheimer approximation, which always predicts a vanishing electronic flux density (EFD). It is also shown that all CENFs accompanying coherent tunnelling between equivalent "reactant" and "product" configurations of isolated molecules are synchronous. The theory is applied to three systems of increasing complexity. The first application is to vibrating, aligned H2(+)((2)Σg(+)), or vibrating and dissociating H2(+)((2)Σg(+), J = 0, M = 0). The EFD maps manifest a rich and surprising structure in this simplest of systems; for example, they show that the EFD is not necessarily synchronous with the nuclear flux density and can alternate in direction several times over the length of the molecule. The second application is to coherent tunnelling isomerization in the model inorganic system B4, in which all CENFs are synchronous. The contributions of core and valence electrons to the EFD are separately computed and it is found that core electrons flow with the nuclei, whereas the valence electrons flow obliquely to the core electrons in distinctive patterns. The third application is to the Cope rearrangement of semibullvalene, which also involves coherent tunnelling. An especially interesting discovery is that the so-called "pericyclic" electrons do not behave in the manner typically portrayed by the traditional Lewis structures with appended arrows. Indeed, it is

  15. Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

    PubMed

    Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

    2016-02-01

    A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications. PMID:26794241

  16. Generalized theory of spin fluctuations in itinerant electron magnets: Crucial role of spin anharmonicity

    NASA Astrophysics Data System (ADS)

    Solontsov, A.

    2015-06-01

    The paper critically overviews the recent developments of the theory of spatially dispersive spin fluctuations (SF) in itinerant electron magnetism with particular emphasis on spin-fluctuation coupling or spin anharmonicity. It is argued that the conventional self-consistent renormalized (SCR) theory of spin fluctuations is usually used aside of the range of its applicability actually defined by the constraint of weak spin anharmonicity based on the random phase approximation (RPA) arguments. An essential step in understanding SF in itinerant magnets beyond RPA-like arguments was made recently within the soft-mode theory of SF accounting for strong spin anharmonicity caused by zero-point SF. In the present paper we generalize it to apply for a wider range of temperatures and regimes of SF and show it to lead to qualitatively new results caused by zero-point effects.

  17. A revised electronic Hessian for approximate time-dependent density functional theory.

    PubMed

    Ziegler, Tom; Seth, Michael; Krykunov, Mykhaylo; Autschbach, Jochen

    2008-11-14

    Time-dependent density functional theory (TD-DFT) at the generalized gradient level of approximation (GGA) has shown systematic errors in the calculated excitation energies. This is especially the case for energies representing electron transitions between two separated regions of space or between orbitals of different spatial extents. It will be shown that these limitations can be attributed to the electronic ground state Hessian G(GGA). Specifically, we shall demonstrate that the Hessian G(GGA) can be used to describe changes in energy due to small perturbations of the electron density (Deltarho), but it should not be applied to one-electron excitations involving the density rearrangement (Deltarho) of a full electron charge. This is in contrast to Hartree-Fock theory where G(HF) has a trust region that is accurate for both small perturbations and one-electron excitations. The large trust radius of G(HF) can be traced back to the complete cancellation of Coulomb and exchange terms in Hartree-Fock (HF) theory representing self-interaction (complete self-interaction cancellation, CSIC). On the other hand, it is shown that the small trust radius for G(GGA) can be attributed to the fact that CSIC is assumed for GGA in the derivation of G(GGA) although GGA (and many other approximate DFT schemes) exhibits incomplete self-interaction cancellation (ISIC). It is further shown that one can derive a new matrix G(R-DFT) with the same trust region as G(HF) by taking terms due to ISIC properly into account. Further, with TD-DFT based on G(R-DFT), energies for state-to-state transitions represented by a one-electron excitation (psi(i)-->psi(a)) are approximately calculated as DeltaE(ai). Here DeltaE(ai) is the energy difference between the ground state Kohn-Sham Slater determinant and the energy of a Kohn-Sham Slater determinant where psi(i) has been replaced by psi(a). We make use of the new Hessian in two numerical applications involving charge-transfer excitations. It is

  18. 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).

  19. Classical field theories from Hamiltonian constraint: Canonical equations of motion and local Hamilton-Jacobi theory

    NASA Astrophysics Data System (ADS)

    Zatloukal, Václav

    2016-04-01

    Classical field theory is considered as a theory of unparametrized surfaces embedded in a configuration space, which accommodates, in a symmetric way, spacetime positions and field values. Dynamics is defined by a (Hamiltonian) constraint between multivector-valued generalized momenta, and points in the configuration space. Starting from a variational principle, we derive local equations of motion, that is, differential equations that determine classical surfaces and momenta. A local Hamilton-Jacobi equation applicable in the field theory then follows readily. The general method is illustrated with three examples: non-relativistic Hamiltonian mechanics, De Donder-Weyl scalar field theory, and string theory.

  20. 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.

  1. 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.

  2. 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.

  3. Influence of space charge wave on quasilinear theory of the free-electron laser saturation

    SciTech Connect

    Chakhmachi, A.; Maraghechi, B.

    2009-07-15

    A quasilinear theory is presented that describes the self-consistent evolution of the electron beam distribution function and fields in a free-electron laser when the space charge wave is present. In the Raman regime, a high-density electron beam has an appreciable space charge potential. A broad spectrum of waves is assumed in order to have a relatively wide range of resonant particles. A one-dimensional helical magnetic field is considered and the analysis is based on the Vlasov-Maxwell equations. Two coupled differential equations are derived, which, in conjunction with conservation laws, describe the quasilinear development by the diffusion of electrons in the momentum space. This leads to the saturation of the free-electron laser instability by the plateau formation. Analytical expressions for the growth rate and for the diffusion coefficient are derived, which reduced to those in the Compton regime under appropriate conditions. By use of the linear growth rate and diffusion coefficient, an analytical expression for efficiency in Raman regime was derived. A numerical analysis is conducted to study the effects of the spectral width of radiation and the thermal spread of the electron beam on the efficiency.

  4. Hydrodynamic theory of partially degenerate electron-hole fluids in semiconductors

    NASA Astrophysics Data System (ADS)

    Akbari-Moghanjoughi, M.; Eliasson, B.

    2016-10-01

    A quantum hydrodynamic theory for high-frequency electron-hole Langmuir and acoustic-like oscillations as well as static charge shielding effects in arbitrarily doped semiconductors is presented. The model includes kinetic corrections to the quantum statistical pressure and to the quantum Bohm potential for partially degenerate electrons and holes at finite temperatures. The holes contribute to the oscillations and screening effects in semiconductors in a similar manner as real particles. The dielectric functions are derived in the high-frequency limit for wave excitations and in the low-frequency limit for the study of static screening. The dispersion relation for the Langmuir and acoustic-like oscillations is examined for different parameters of doped silicon (Si). Some interesting properties and differences of electron hole dynamical behavior in N- and P-type Si are pointed out. Holes are also observed to enhance an attractive charge shielding effect when the semiconductor is highly acceptor-doped.

  5. 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.

  6. A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

    NASA Astrophysics Data System (ADS)

    Roemelt, Michael; Guo, Sheng; Chan, Garnet K.-L.

    2016-05-01

    A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N2 and [Cu2O2(en)2]2+ demonstrate some key properties of the method and indicate its capabilities.

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

    DOE PAGES

    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 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

  8. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-08-01

    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.

  10. A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.

    PubMed

    Roemelt, Michael; Guo, Sheng; Chan, Garnet K-L

    2016-05-28

    A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N2 and [Cu2O2(en)2](2+) demonstrate some key properties of the method and indicate its capabilities. PMID:27250285

  11. 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.

  12. 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.

  13. 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

  14. Investigation of Structural and Electronic Properties of Zn3P2: Theory and Experiment

    NASA Astrophysics Data System (ADS)

    Kaur, M.; Kabra, K.; Kumar, R.; Sharma, B. K.; Sharma, G.

    2016-06-01

    This paper deals with the structural and electronic properties of the compound Zn3P2. Equilibrium structural properties have been calculated by fitting the energy-volume data to standard equation of state. The theoretical as well as experimental spherically averaged Compton profiles are also determined. The experiment is performed using a 5 Ci 241Am gamma-rays Compton spectrometer, allowing 59.54 keV gamma rays to get scattered by the polycrystalline sample and the corresponding theoretical profiles are obtained from linear combination of atomic orbital method within density functional theory framework. Anisotropy curves using three different directions [100], [110] and [111] are obtained for the compound and an ionic model is also proposed, which supports the transfer of 2.0 electrons from Zn to P atom. At last, equal-valence-electron-density profiles for Zn3P2 and Cd3P2 are presented, confirming more ionic characters in Zn3P2.

  15. A kinetic theory of trapped electron driven drift wave turbulence in a sheared magnetic field

    SciTech Connect

    Gang, F.Y. . Inst. for Fusion Studies); Diamond, P.H.; Rosenbluth, M.N. . Dept. of Physics General Atomics, San Diego, CA )

    1990-09-01

    A kinetic theory of collisionless and dissipative trapped electron driven drift wave turbulence in a sheared magnetic field is presented. Weak turbulence theory is employed to calculate the nonlinear electron and ion responses and to derive a wave kinetic equation that determines the nonlinear evolution of trapped electron mode turbulence. Saturated fluctuation spectrum is calculated using the condition of nonlinear saturation. The turbulent transport coefficients are in turn calculated using saturated fluctuation spectrum. Due to the disparity in the three different radial scale lengths of the slab-like eigenmode: {Delta} (trapped electron layer width), x{sub t} (turning point width) and x{sub i} (Landau damping point), {Delta} < x{sub t} < x{sub i}, we find that ion Compton scattering rather than trapped electron Compton scattering is the dominant nonlinear saturation mechanism. Ion Compton scattering transfers wave energy from short to long wavelengths where the wave energy is shear damped. As a consequence, a saturated fluctuation spectrum {vert bar}{phi}{vert bar}{sup 2}(k{sub {theta}}) {approximately} k{sub {theta}}{sup {minus}{alpha}} ({alpha} = 2 and 3 for the dissipative and collisionless regime, respectively) occurs for k{sub {theta}}{rho}{sub s} < 1 and is heavily damped for k{sub {theta}}{rho}{sub s} > 1. The predicted fluctuation level and transport coefficients are well below the mixing length'' estimate. This is due to the contribution of radial wavenumbers x{sub t}{sup {minus}1} < k{sub r} {le} {rho}{sub i}{sup {minus}1} to the nonlinear couplings, the effect of radial localization of trapped electron response to a layer of width, {Delta}, and the weak turbulence factor {l angle}({gamma}{sub e}{sup l})/({omega}{sub {rvec {kappa}}}){r angle}{sub {rvec k}} < 1, which enters the saturation level. 18 refs., 1 tab.

  16. Electron physics in shock waves

    NASA Astrophysics Data System (ADS)

    Kilian, Patrick

    2014-05-01

    The non-relativistic shocks that we find in the solar wind (no matter if driven by CMEs or encounters with planets) are dominated by ion dynamics. Therefore a detailed treatment of electrons is often neglegted to gain significant reductions in computational effort. With recent super computers and massively parallel codes it is possible to perform self-consistent kinetic simulations using particle in cell code. This allows to study the heating of the electrons as well as the acceleration to superthermal energies. These energetic electrons are interesting for couple of reasons. e.g. as an influence on plasma instabilities or for the generation of plasma waves.

  17. 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.

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

    PubMed

    Mátyus, Edit; Reiher, Markus

    2012-07-14

    We elaborate on the theory for the variational solution of the Schrödinger equation of small atomic and molecular systems without relying on the Born-Oppenheimer paradigm. The all-particle Schrödinger 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(2) (+) and H(2), three bound states of the positronium molecule, Ps(2), and the ground and two excited states of the (7)Li atom.

  19. Theory of bright-field scanning transmission electron microscopy for tomography

    SciTech Connect

    Levine, Zachary H.

    2005-02-01

    Radiation transport theory is applied to electron microscopy of samples composed of one or more materials. The theory, originally due to Goudsmit and Saunderson, assumes only elastic scattering and an amorphous medium dominated by atomic interactions. For samples composed of a single material, the theory yields reasonable parameter-free agreement with experimental data taken from the literature for the multiple scattering of 300-keV electrons through aluminum foils up to 25 {mu}m thick. For thin films, the theory gives a validity condition for Beer's law. For thick films, a variant of Moliere's theory [V. G. Moliere, Z. Naturforschg. 3a, 78 (1948)] of multiple scattering leads to a form for the bright-field signal for foils in the multiple-scattering regime. The signal varies as [t ln(e{sup 1-2{gamma}}t/{tau})]{sup -1} where t is the path length of the beam, {tau} is the mean free path for elastic scattering, and {gamma} is Euler's constant. The Goudsmit-Saunderson solution interpolates numerically between these two limits. For samples with multiple materials, elemental sensitivity is developed through the angular dependence of the scattering. From the elastic scattering cross sections of the first 92 elements, a singular-value decomposition of a vector space spanned by the elastic scattering cross sections minus a delta function shows that there is a dominant common mode, with composition-dependent corrections of about 2%. A mathematically correct reconstruction procedure beyond 2% accuracy requires the acquisition of the bright-field signal as a function of the scattering angle. Tomographic reconstructions are carried out for three singular vectors of a sample problem with four elements Cr, Cu, Zr, and Te. The three reconstructions are presented jointly as a color image; all four elements are clearly identifiable throughout the image.

  20. Theory of photon-electron interaction in single-layer graphene sheet

    NASA Astrophysics Data System (ADS)

    Nguyen, Bich Ha; Hieu Nguyen, Van; Bui, Dinh Hoi; Thu Phuong Le, Thi

    2015-12-01

    The purpose of this work is to elaborate the quantum theory of photon-electron interaction in a single-layer graphene sheet. Since the light source must be located outside the extremely thin graphene sheet, the problem must be formulated and solved in the three-dimensional physical space, in which the graphene sheet is a thin plane layer. It is convenient to use the orthogonal coordinate system in which the xOy coordinate plane is located in the middle of the plane graphene sheet and therefore the Oz axis is perpendicular to this plane. For the simplicity we assume that the quantum motions of electron in the directions parallel to the coordinate plane xOy and that along the direction of the Oz axis are independent. Then we have a relatively simple formula for the overall Hamiltonian of the electron gas in the graphene sheet. The explicit expressions of the wave functions of the charge carriers are easily derived. The electron-hole formalism is introduced, and the Hamiltonian of the interaction of some external quantum electromagnetic field with the charge carriers in the graphene sheet is established. From the expression of this interaction Hamiltonian it is straightforward to derive the matrix elements of photons with the Dirac fermion-Dirac hole pairs as well as with the electrons in the quantum well along the direction of the Oz axis.

  1. 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.

  2. 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. PMID:25084885

  3. 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.

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

    NASA Astrophysics Data System (ADS)

    Chubb, Scott

    2004-03-01

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

  5. 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.

  6. Modeling the Electron Transport in Nanostructures by Using the Concept of BIons in M-theory

    NASA Astrophysics Data System (ADS)

    Sepehri, Alireza; Pincak, Richard

    2016-06-01

    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.

  7. 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.

  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. Total energy calculations of correlated electron compounds: theory and application to rare earth nickelates

    NASA Astrophysics Data System (ADS)

    Park, Hyowon; Millis, Andrew; Marianetti, Chris

    2013-03-01

    We use density functional theory (DFT) plus dynamical mean field theory (DMFT) method, along with DFT+U and Hartree-Fock methods to compute the electronic energy as a function of crystal structure for rare earth nickelates. We show that full charge self-consistency can be essential for obtaining qualitative agreement with experiment and that the choice of double counting correction has an important effect on the energy. Furthermore, the precise definition (projector vs Wannier) of the correlated d-orbitals has a minimal effect. We show that charge self-consistent DFT+DMFT, as opposed to DFT+U, is critical to describing the magnetic-insulator to paramagnetic-metal phase boundary in the rare earth nickelate phase diagram. The authors acknowledge funding from the U. S. Army Research Office via grant No. W911NF0910345 56032PH.

  10. Application of schwinger perturbation theory in electron diffraction analysis. Part I. Linear XY 2 type molecules

    NASA Astrophysics Data System (ADS)

    Ermakov, K. V.; Butayev, B. S.; Spiridonov, V. P.

    1989-06-01

    The analysis of molecules by electron diffraction in terms of the intramolecular potential function is presented. The method is based on the coordinate distribution function obtained using Schwinger operator perturbation theory wit the effective harmonic oscillator as an initial approximation. The primary advantage of the approach is that it circumvents problems involving resonance denominators. Analytical formulae for the coordinate distribution function are developed for linear XY 2 molecules with due account being taken for vibration-rotation coupling. A test of the performance of the theory devised is given by calculating various moments and comparing the results with those of the variational treatment of Hilderbrandt and Kohl. The scheme of diffraction analysis, which provides suitable facility for incorporating spectroscopic frequences, is proposed and checked by treatment of the intensity data for CO 2.

  11. 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

    2014-12-01

    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).

  12. Reconstructive approaches to one- and two-electron density matrix theory

    NASA Astrophysics Data System (ADS)

    Herbert, John Michael

    Novel computational methods for electronic structure theory are explored, in which the fundamental variable is either the one- or the two-electron reduced density matrix (1- or 2-RDM), rather than the electronic wavefunction. A unifying theme among these methods is density matrix reconstruction, that is, decoupling approximations that express higher-order density matrices as functionals of lower-order ones. On the 2-RDM side, a connected (extensive) version of the Contracted Schrodinger Equation (CSE) is developed, in which the basic unknowns are the RDM cumulants through order four. Reconstruction functionals that neglect the 3- and 4-RDM cumulants are examined and revealed to be significantly less accurate than suggested by previous minimal-basis results. Exact 3-RDM cumulants for some four-electron systems are calculated and found to be comparable in importance to unconnected products of lower-order cumulants. Decoupling approximations for the 3- and 4-RDM cumulants are developed based upon a renormalized, diagrammatic perturbation theory for the three- and four-particle Green's functions, in which the effective, pairwise interaction is extracted from the two-particle cumulant. Diagram rules suitable for both the time-dependent and time-independent versions of this perturbation theory are derived. Reconstructive approaches to natural orbital (1-RDM) functional theory are also examined, wherein the 2-RDM is parametrized in terms of the natural orbitals and their (generally fractional) occupancies. It is demonstrated, at the theorem level, that proposed "corrected Hartree" and "corrected Hartree-Fock" natural orbital functionals necessarily violate positivity of the 2-RDM, which is closely related to their failure to respect antisymmetry. Calculations demonstrate that negative eigenvalues of the 2-RDM are associated with a large, stabilizing (but ultimately spurious) contribution to the energy. Nevertheless, a partially self-interaction-corrected version of the

  13. 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.

  14. Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids

    NASA Astrophysics Data System (ADS)

    Holzmann, Markus; Clay, Raymond C.; Morales, Miguel A.; Tubman, Norm M.; Ceperley, David M.; Pierleoni, Carlo

    2016-07-01

    Concentrating on zero temperature quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one- and two-body correlation functions. We introduce effective procedures, such as using the potential and wave function split up into long and short range functions to simplify the method, and we discuss how to treat backflow wave functions. Then we explicitly test the accuracy of our method to correct finite size errors on example hydrogen and helium many-body systems and show that the finite size bias can be drastically reduced for even small systems.

  15. 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.

  16. Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods

    NASA Astrophysics Data System (ADS)

    Doltsinis, Nikos L.; Sprik, Michiel

    2000-11-01

    The time-dependent density functional response theory method for the computation of electronic excitation spectra has been implemented in a plane-wave basis set/pseudo-potential formalism. We compare our test results for N2 and H2CO to literature atomic basis set calculations and find good agreement. We also discuss some of the technical complications specific to the use of plane-wave basis sets. As an application, the thermally broadened photoabsorption spectrum of formamide at room temperature is computed by averaging over a number of vibrational configurations sampled from an ab initio molecular dynamics run and compared to experiment.

  17. 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.

  18. Calculation of all-electron wavefunction of hemoprotein cytochrome c by density functional theory

    NASA Astrophysics Data System (ADS)

    Sato, Fumitoshi; Yoshihiro, Tamotsu; Era, Makoto; Kashiwagi, Hiroshi

    2001-06-01

    An all-electron wavefunction of horse heart d 6-low-spin ferrocytochrome c (ferrocyt. c) was calculated by our Gaussian-based density functional theory (DFT) molecular orbital (MO) program, ProteinDF with a workstation cluster. It may be the first full-scale DFT calculation of a metalloprotein, and the numbers of orbitals and auxiliary functions are 9600 and 17 578, respectively. We show that the highest occupied MO (HOMO) derives from 3d orbitals of heme Fe and is unexpectedly delocalized while preserving the essential atomic character, which will give room for consideration of the electron transfer processes between proteins. The potential of MO calculations on larger proteins is also discussed with the computational data of cytochrome c (cyt. c).

  19. Electron transfer and localization in endohedral metallofullerenes: Ab initio density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Yang, Shenyuan; Yoon, Mina; Hicke, Christian; Zhang, Zhenyu; Wang, Enge

    2008-09-01

    Endohedral metallofullerenes constitute an appealing class of nanoscale building blocks for fabrication of a wide range of materials. One open question of fundamental importance is the precise nature of charge redistribution within the carbon cages (Cn) upon metal encapsulation. Using ab initio density functional theory, we systematically study the electronic structure of metallofullerenes, focusing on the spatial charge redistribution. For large metallofullerenes (n>32) , the valence electrons of the metal atoms are all transferred to the fullerene states. Surprisingly, the transferred charge is found to be highly localized inside the cage near the metal cations rather than uniformly distributed on the surfaces of the carbon cage as traditionally believed. This counterintuitive charge localization picture is attributed to the strong metal-cage interactions within the systems. These findings may prove to be instrumental in the design of fullerene-based functional nanomaterials.

  20. Electronic states of alkyl-radical-functionalized C20 fullerene using density functional theory

    NASA Astrophysics Data System (ADS)

    Abe, Shigeaki; Kawano, Shimpei; Toida, Yu; Nakamura, Mariko; Inoue, Satoshi; Sano, Hidehiko; Yoshida, Yasuhiro; Kawabata, Hiroshi; Tachikawa, Hiroto

    2016-03-01

    The structures and electronic states of alkyl-radical-functionalized C20 fullerenes (denoted by C20-R) have been investigated using density functional theory (DFT). The different alkyl radicals investigated were methyl, ethyl, propyl, and butyl radicals. The DFT calculation indicated that the alkyl radical binds to the carbon atom of C20 in the on-top site, thus forming a strong C-C single bond. The binding energies of the alkyl radicals to C20 were calculated to be 83.9-86.6 kcal/mol at the CAM-B3LYP/6-311G(d,p) level. The electronic states of the C20-R complex are discussed on the basis of the theoretical results.

  1. 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. PMID:27355260

  2. 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.

  3. Coherent adiabatic theory of two-electron quantum dot molecules in external spin baths

    NASA Astrophysics Data System (ADS)

    Nepstad, R.; Sælen, L.; Hansen, J. P.

    2008-03-01

    We derive an accurate molecular orbital based expression for the coherent time evolution of a two-electron wave function in a quantum dot molecule where the electrons interact with each other, with external time-dependent electromagnetic fields and with a surrounding nuclear spin reservoir. The theory allows for direct numerical modeling of the decoherence in quantum dots due to hyperfine interactions. Calculations result in good agreement with recent singlet-triplet dephasing experiments by Laird [Phys. Rev. Lett. 97, 056801 (2006)], as well as analytical model calculations. Furthermore, it is shown that using a much faster electric switch than applied in these experiments will transfer the initial state to excited states where the hyperfine singlet-triplet mixing is negligible.

  4. 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

  5. Electronic structures of hydrogen functionalized carbon nanotube: Density functional theory (DFT) study

    NASA Astrophysics Data System (ADS)

    Tachikawa, Hiroto; Iyama, Tetsuji; Kawabata, Hiroshi

    2016-05-01

    Electronic structures and formation mechanism of hydrogen functionalized carbon nanotube (CNT) have been investigated by means of density functional theory (DFT) method. The mechanism of hydrogen addition reaction to the CNT surface was also investigated. Pure and boron-nitrogen (BN) substituted CNT (denoted by CNT and BN-CNT, respectively) were examined as the carbon nanotubes. It was found that the additions of hydrogen atom to B (boron atom) and C (carbon atom) sites of BN-CNT proceed without activation barrier, whereas the hydrogenation of N (nitrogen atom) site needs the activation energy. The electronic states of hydrogen functionalized CNT and BN-CNT were discussed on the basis of theoretical results.

  6. 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.

  7. 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.

  8. 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)

  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. Fokker Planck and Krook theory of energetic electron transport in a laser produced plasma

    NASA Astrophysics Data System (ADS)

    Manheimer, Wallace; Colombant, Denis

    2015-09-01

    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.

  11. 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.

  12. 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.

  13. 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.

  14. Hydrated electron yields in liquid and supercritical water—a theory

    NASA Astrophysics Data System (ADS)

    Schiller, Robert; Horváth, Ákos

    2012-09-01

    Our theory, outlined earlier [Schiller, R., 1990. Ion-electron pairs in condensed polar media treated as H-like atoms. J. Chem. Phys. 92, 5527-5532.], is based on the idea that the electron and its geminate positive ion form a hydrogen-like atom, which can be ionized at the expense of the energy fluctuations in the medium. Temperature, T, static relative permittivity, ɛs, and constant-volume molar specific heat, Cvm, play here the decisive role; the combination Tɛs2√{Cvm}, is the variable by which the yield can be predicted. The calculations agree with the recent experimental results on the temperature dependent yields of hydrated electrons by Kratz et al. [Kratz, S., Torres-Alcan, J., Urbanek, J., Lindner, J., Vöhringer, P., 2010. Geminate recombination of hydrated electrons in liquid-to-supercritical water studied by ultrafast time-resolved spectroscopy. Phys. Chem. Chem. Phys. 12, 12169-12176.] reasonably well.

  15. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    NASA Astrophysics Data System (ADS)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas; Thygesen, Kristian S.; Schiøtz, Jakob

    2009-05-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled at two levels of approximation, first as a simple external potential and later as a 20-atom cluster. We perform a number of calculations on an electron hitting the adsorbed molecule from inside the surface and establish a picture, where the resonance is being probed by the hot electron. This enables us to extract the position of the resonance energy through a fitting procedure. It is demonstrated that with the model we can extract several properties of the system, such as the presence of resonance peaks, the time electrons stay on the molecule before returning to the surface when hitting a molecular resonance and the lowering of the resonance energy due to an image charge effect. Finally we apply the TDDFT procedure to only consider the decay of molecular excitations and find that it agrees quite well with the width of the projected density of Kohn-Sham states.

  16. Effect of pressure on electronic and thermoelectric properties of magnesium silicide: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Kulwinder, Kaur; Ranjan, Kumar

    2016-05-01

    We study the effect of pressure on electronic and thermoelectric properties of Mg2Si using the density functional theory and Boltzmann transport equations. The variation of lattice constant, band gap, bulk modulus with pressure is also analyzed. Further, the thermoelectric properties (Seebeck coefficient, electrical conductivity, electronic thermal conductivity) have been studied as a function of temperature and pressure up to 1200 K. The results show that Mg2Si is an n-type semiconductor with a band gap of 0.21 eV. The negative value of the Seebeck coefficient at all pressures indicates that the conduction is due to electrons. With the increase in pressure, the Seebeck coefficient decreases and electrical conductivity increases. It is also seen that, there is practically no effect of pressure on the electronic contribution of thermal conductivity. The paper describes the calculation of the lattice thermal conductivity and figure of merit of Mg2Si at zero pressure. The maximum value of figure of merit is attained 1.83×10-3 at 1000 K. The obtained results are in good agreement with the available experimental and theoretical results. Project supported by the Council of Scientific & Industrial Research (CSIR), India.

  17. 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).

  18. 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).

  19. 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.

  20. 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.

  1. 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.

  2. Electron configuration and correlation effects in organometallic molecules from constraint density functional theory

    NASA Astrophysics Data System (ADS)

    Nawa, Kenji; Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

    2015-03-01

    Interest in single organometallic molecule and that adsorbed on solid surfaces has rapidly increased because of possible novel applications. For molecules with transition metals (TMs), the d-electron configuration is an essential aspect of their electronic and magnetic properties, and correlation effects can not be excluded. Here, we investigate systematically the electron configuration and correlation effects for prototypical organometallic molecules of tridimensional metallocene (TMCp2) and planer phthalocyanine (TMPc). Calculations were carried out based on the constraint density functional theory (DFT) by using the full-potential linearized augmented plane wave method that incorporates an on-site Coulomb interaction correction + U . We find that these correlation effects play a key role in determining the ground state of the electron configuration for the organometallic molecules. The calculated ground states of TMCp2, where TM =Cr, Mn, Fe, Co, and Ni, obtained by constraint DFT with +U reproduce the experimentally determined structures of 3E2 g , 6A1 g , 1A1 g , 2E1 g , and 3A2 g , respectively. Results for the TMPc will be also presented.

  3. How Does an Activity Theory Model Help to Know Better about Teaching with Electronic-Exercise-Bases?

    ERIC Educational Resources Information Center

    Abboud-Blanchard, Maha; Cazes, Claire

    2012-01-01

    The research presented in this paper relies on Activity Theory and particularly on Engestrom's model, to better understand the use of Electronic-Exercise-Bases (EEB) by mathematics teachers. This theory provides a holistic approach to illustrate the complexity of the EEB integration. The results highlight reasons and ways of using EEB and show…

  4. 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).

  5. Electronic and optical properties of tungsten oxide related materials and first-principles theory of electrochromism

    NASA Astrophysics Data System (ADS)

    Xue, Yu

    Tungsten trioxide WO3 is an interesting semiconductor with a wide-range of potential applications. One important property of WO 3 is its electrochromic behavior, which has generated significant research interest. Electrochromic materials exhibit reversible and persistent changes of the optical properties, hence their color, upon applying an electrical pulse. The applications of the electrochromic WO3 range from information display, light shutters, to energy efficient smart windows. Although there are many materials that exhibit electrochromic behavior, tungsten trioxide is one of the most extensively studied ones due to its superior coloration efficiency, short response time and reversibility. Enhanced electrochromic properties in WO3 nanowires have been reported recently. Despite much research effort, a first-principles theory for the coloration mechanism in this material has not emerged. In this work, we establish a first-principles theory for the coloration mechanism in NaxWOx, which is also able to explain the electrochromism in WO3. Chapter 1 gives a brief introduction to electrochromism in WO3 and related materials. In Chapter 2, we summarize the theories and computational methods used in this work including the local density approximation (LDA) within density functional theory (DFT), pseudopotential planewave formalism and the GW approximation. We study the crystal and electronic structures of WO3 in Chapter 3. WO3 has a basic octahedron structure. From -140 ˜ 830°C, the crystal structure changes from monoclinic to triclinic, again monoclicnic, then successively orthorhombic, tetragonal, and again tetragonal. Several groups have investigated the electronic structure of WO3 within DFT, but the band gap is severely underestimated compared with experiment. We have carried out quasiparticle calculations within the GW approximation. The calculated band gap is much closer to experimental results. Chapter 4 and Chapter 5 discuss the optical properties and

  6. 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.

  7. 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.

  8. Theory for magnetic linear dichroism of electronic transitions between twofold-degenerate molecular spin levels

    NASA Astrophysics Data System (ADS)

    Bominaar, Emile L.; Achim, Catalina; Peterson, Jim

    1998-07-01

    Magnetic linear dichroism (MLD) spectroscopy is a relatively new technique which previously has been almost exclusively applied to atoms. These investigations have revealed that the study of MLD, in conjunction with electronic absorption and magnetic circular dichroism (MCD) spectroscopies, provides significant additional information concerning the electronic structure of atoms. More recent measurements have indicated that MLD is also observable from transition ions in inorganic compounds and metalloproteins. While the theory for atomic MLD has been worked out in considerable detail during the last two decades, an MLD theory of practical utility for the analysis of the spectra derived from the majority of paramagnetic molecules is not available. In the present contribution, the MLD of an electric-dipole-allowed transition between twofold-degenerate molecular spin levels is analyzed, assuming nonsaturating conditions. As for atomic systems, it is found that the MLD of a single molecule is dominated by the term G0. However, this term vanishes in the powder average evaluated for a randomly oriented ensemble of molecules, leading to a drastic reduction of the MLD differential absorption for systems with spin S=1/2 compared to that observed for systems with higher ground-state spin. It is found that MLD and MCD spectroscopies on solution samples have complementary spin-state specific sensitivities which suggest that the two methods can be used to selectively probe the individual metal sites in multicenter metalloprotein assemblies.

  9. 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.

  10. 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

  11. 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).

  12. 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

  13. 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

  14. 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).

  15. 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).

  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. Electronic specific heat enhancement in the half-metallic ferromagnet Cro2 explained by Fermi Liquid Theory

    NASA Astrophysics Data System (ADS)

    Chura, Raul; Bedell, Kevin

    2007-03-01

    Available data on the electronic specific heat of the half-metallic ferromagnet (HMF) CrO2, show that the obtained experimental values are systematically greater than the corresponding theoretical ones calculated through various band theory methods. This discrepancy is due to the presence of many-electron correlation effects (spin fluctuations, strong electron-magnon scattering) which are not taken into account in the band theory calculations. A renormalization of the band theory results is therefore needed to account for the observed enhancement in the value of the specific heat. A microscopic many-electron approach has been proposed and explains the referred enhancement in terms of non-quasiparticle effects. It has been argued that Fermi liquid theory is not sufficient to provide the appropriate renormalization able to explain the observed enhancement in the electronic specific heat of HMFs. Contrary to this statement, we have shown that the introduction of a spin-dependent density of states, in the framework of the Fermi liquid theory for spin polarized systems, gives place to a renormalization which, indeed, provides a reasonable account of the observed enhancement in the electronic specific heat of the HMF CrO2.

  18. The electronic mean-field configuration interaction method. I. Theory and integral formulas

    NASA Astrophysics Data System (ADS)

    Cassam-Chenaï, Patrick

    2006-05-01

    In this article, we introduce a new method for solving the electronic Schrödinger equation. This new method follows the same idea followed by the mean-field configuration interaction method already developed for molecular vibrations; i.e., groups of electronic degrees of freedom are contracted together in the mean field of the other degrees. If the same partition of electronic degrees of freedom is iterated, a self-consistent field method is obtained. Making coarser partitions (i.e., including more degrees in the same groups) and discarding the high energy states, the full configuration interaction limit can be approached. In contrast with the usual group function theory, no strong orthogonality condition is enforced. We have made use of a generalized version of the fundamental formula defining a Hopf algebra structure to derive Hamiltonian and overlap matrix element expressions which respect the group structure of the wave function as well as its fermionic symmetry. These expressions are amenable to a recursive computation.

  19. Parametric dependence of particle pinch coefficients for electron particle transport in linear gyrokinetic theory

    SciTech Connect

    Fable, E.; Sauter, O.; Angioni, C.

    2008-11-01

    Peaked density profiles are observed in the core of Tokamak plasmas in regimes where the core particle sources and neoclassical transport are negligible. Gyrokinetic theory predicts that microinstabilities can produce a net inward particle convection balancing outward diffusion and thus explaining the experimental observations. In this work we present a general methodology that allows to calculate the particle pinch coefficients, i.e. the off-diagonal elements of the transport matrix. We adopt this procedure to perform a systematic study of the parametric dependence of these coefficients for electron particle transport in different plasma conditions. Once the coefficients are computed, one can reconstruct the predicted gradient and compare with the experimental observations in regimes with parameters similar to the ones employed in these calculations. The procedure can predict the density logarithmic gradient at zero particle flux in a self-consistent way, based on first principles. The results can be helpful in understanding the possible range of variation of the predicted gradients as a function of the main plasma parameters and in clarifying the relevant dependencies for electrons. Finally, as instructive example, we discuss how this procedure can effectively help to interpret measurements of peaked density profiles in TCV electron Internal Transport Barriers and the significant thermodiffusive inward convection that is observed.

  20. Theory and computational modeling: Medium reorganization and donor/acceptor coupling in electron transfer processes

    SciTech Connect

    Newton, M.D.; Feldberg, S.W.; Smalley, J.F.

    1998-03-01

    The continuing goal is to convert the rapidly accumulating mechanistic information about electron transfer (et) kinetics (often representable in terms of simple rate constants) into precise tools for fine-tuned control of the kinetics and for design of molecular-based systems which meet specified et characteristics. The present treatment will be limited to the kinetic framework defined by the assumption of transition state theory (TST). The primary objective of this paper is to report recent advances in the theoretical formulation, calculation, and analysis of energetics and electronic coupling pertinent to et in complex molecular aggregates. The control of et kinetics (i.e., enhancing desired processes, while inhibiting others) involves, of course, both system energetics (especially reorganization energies (E{sub r}) and free energy changes ({Delta}G{sup 0})) and electronic coupling of local D and A sites, which for thermal processes is most directly relevant only after the system has reached the appropriate point (or region) along the reaction coordinate (i.e., the transition state). The authors first discuss TST rate constant models, emphasizing genetic features, but also noting some special features arising when metal electrodes are involved. They then turn to a consideration of detailed aspects of medium reorganization and donor/acceptor coupling. With these theoretical tools in hand, they examine the results of recent applications to complex molecular systems using the techniques of computational quantum chemistry and electrostatics, together with detailed analysis of the numerical results and comparison with recent electrochemical kinetic data.

  1. Understanding the Unique Electronic Properties of Nano Structures Using Photoemission Theory.

    PubMed

    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

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. Electronic states of aryl radical functionalized graphenes: Density functional theory study

    NASA Astrophysics Data System (ADS)

    Tachikawa, Hiroto; Kawabata, Hiroshi

    2016-06-01

    Functionalized graphenes are known as a high-performance molecular device. In the present study, the structures and electronic states of the aryl radical functionalized graphene have been investigated by the density functional theory (DFT) method to elucidate the effects of functionalization on the electronic states of graphene (GR). Also, the mechanism of aryl radical reaction with GR was investigated. The benzene, biphenyl, p-terphenyl, and p-quaterphenyl radicals [denoted by (Bz) n (n = 1-4), where n means numbers of benzene rings in aryl radical] were examined as aryl radicals. The DFT calculation of GR-(Bz) n (n = 1-4) showed that the aryl radical binds to the carbon atom of GR, and a C-C single bond was formed. The binding energies of aryl radicals to GR were calculated to be ca. 6.0 kcal mol-1 at the CAM-B3LYP/6-311G(d,p) level. It was found that the activation barrier exists in the aryl radical addition: the barrier heights were calculated to be 10.0 kcal mol-1. The electronic states of GR-(Bz) n were examined on the basis of theoretical results.

  8. 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.

  9. Electronic states of aryl radical functionalized graphenes: Density functional theory study

    NASA Astrophysics Data System (ADS)

    Tachikawa, Hiroto; Kawabata, Hiroshi

    2016-06-01

    Functionalized graphenes are known as a high-performance molecular device. In the present study, the structures and electronic states of the aryl radical functionalized graphene have been investigated by the density functional theory (DFT) method to elucidate the effects of functionalization on the electronic states of graphene (GR). Also, the mechanism of aryl radical reaction with GR was investigated. The benzene, biphenyl, p-terphenyl, and p-quaterphenyl radicals [denoted by (Bz) n (n = 1–4), where n means numbers of benzene rings in aryl radical] were examined as aryl radicals. The DFT calculation of GR–(Bz) n (n = 1–4) showed that the aryl radical binds to the carbon atom of GR, and a C–C single bond was formed. The binding energies of aryl radicals to GR were calculated to be ca. 6.0 kcal mol‑1 at the CAM-B3LYP/6-311G(d,p) level. It was found that the activation barrier exists in the aryl radical addition: the barrier heights were calculated to be 10.0 kcal mol‑1. The electronic states of GR–(Bz) n were examined on the basis of theoretical results.

  10. Theory of electron emission stimulated by charged particle reflection from simple metals; glancing incidence

    NASA Astrophysics Data System (ADS)

    Mills, D. L.

    1993-09-01

    Recent experiments by Rau and his colleagues [Phys. Rev. Lett. 64 (1990) 1441; DIET V (Springer, New York, 1992); Ionization of Solids by Heavy Particles (Plenum, New York, 1992)] explore the energy spectrum of electrons emitted from metal surfaces, in response to the reflection of positive ions reflected from the surface, at grazing incidence. We develop a theory of the emission process wherein the Coulomb field of the ion excites particle-hole pairs in the substrate, taken here to be jellium. We obtain a general expression for the energy and angle variation of the emitted electrons, for an ion trajectory which may penetrate into the substrate before reflecting off the planes of substrate nuclei. The result is expressed as an integral over the density-density response functions χ( zz'; Q∥ω) of the substrate. Special limits are explored, with emphasis on glancing incidence. We do not consider Auger processes, in which the ion is neutralized through acquisition of a substrate electron.

  11. Operation and theory of a driven single-mode electron cyclotron maser

    NASA Astrophysics Data System (ADS)

    McCurdy, A. H.; Ganguly, A. K.; Armstrong, C. M.

    1989-08-01

    The general response of an electron cyclotron resonance maser (ECRM) to the application of an external signal, applied both by direct injection of rf into the device and by premodulation of the electron beam, is studied. It is found that phase and frequency control can be achieved over the gyromonotron via phase locking; doing this by premodulating the electron beam produces results that far surpass those of any other locked oscillator system. This premodulation technique allowed phase locking at input power levels 15 dB below that predicted by Adler's theory for a single cavity. A perturbation is used to predict successfully the phase-locking bandwidths for two- and three-cavity systems. Three different regimes of ECRM behavior are examined experimentally and located in the oscillator plane. It is shown that the regime of hard excitation can be accessed by application of a small external signal during the startup of the ECRM. Phase-locking in the hard-excitation regime is also demonstrated.

  12. The effective field theory of dark matter direct detection

    SciTech Connect

    Fitzpatrick, A. Liam; Katz, Emanuel; Haxton, Wick; Lubbers, Nicholas; Xu, Yiming E-mail: haxton@berkeley.edu E-mail: nlubbers@bu.edu

    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.

  13. Towards a full ab initio theory of strong electronic correlations in nanoscale devices

    NASA Astrophysics Data System (ADS)

    Jacob, David

    2015-06-01

    In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open d- or f-shells. The method combines Kohn-Sham density functional theory for treating the weakly interacting electrons on a static mean-field level with non-perturbative many-body methods for the strongly interacting electrons in the open d- and f-shells. An effective description of the strongly interacting electrons in terms of a multi-orbital Anderson impurity model is obtained by projection onto the strongly correlated subspace properly taking into account the non-orthogonality of the atomic basis set. A special focus lies on the ab initio calculation of the effective screened interaction matrix U for the Anderson model. Solution of the effective Anderson model with the one-crossing approximation or other impurity solver techniques yields the dynamic correlations within the strongly correlated subspace giving rise e.g. to the Kondo effect. As an example the method is applied to the case of a Co adatom on the Cu(0 0 1) surface. The calculated low-bias tunnel spectra show Fano-Kondo lineshapes similar to those measured in experiments. The exact shape of the Fano-Kondo feature as well as its width depend quite strongly on the filling of the Co 3d-shell. Although this somewhat hampers accurate quantitative predictions regarding lineshapes and Kondo temperatures, the overall physical situation can be predicted quite reliably.

  14. Galilean Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Bagchi, Arjun; Basu, Rudranil; Kakkar, Ashish; Mehra, Aditya

    2016-04-01

    We investigate the symmetry structure of the non-relativistic limit of Yang-Mills theories. Generalising previous results in the Galilean limit of electrodynamics, we discover that for Yang-Mills theories there are a variety of limits inside the Galilean regime. We first explicitly work with the SU(2) theory and then generalise to SU( N) for all N, systematising our notation and analysis. We discover that the whole family of limits lead to different sectors of Galilean Yang-Mills theories and the equations of motion in each sector exhibit hitherto undiscovered infinite dimensional symmetries, viz. infinite Galilean Conformal symmetries in D = 4. These provide the first examples of interacting Galilean Conformal Field Theories (GCFTs) in D > 2.

  15. Theory of dielectric screening and electron energy loss spectroscopy at surfaces

    NASA Astrophysics Data System (ADS)

    Hogan, Conor; Palummo, Maurizia; Del Sole, Rodolfo

    2009-07-01

    We present an overview of theoretical techniques for describing electron energy loss processes in a reflection geometry. We start from a fundamental representation of the dielectric susceptibility tensor of the semi-infinite crystal, and illustrate how the screening becomes modified by the presence of the surface. A new formalism is also presented which improves upon existing techniques for modeling energy loss, is fully q-dependent, and accounts for nonlocality. The impact of nonlocality, local field effects and other many-body effects is discussed. The theory is supported by some explicit calculations on the GaAs(001)- c(4×4) surface. To cite this article: C. Hogan et al., C. R. Physique 10 (2009).

  16. 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.

  17. Time-dependent mean field theory for quench dynamics in correlated electron systems.

    PubMed

    Schiró, Marco; Fabrizio, Michele

    2010-08-13

    A simple and very flexible variational approach to the out-of-equilibrium quantum dynamics in strongly correlated electron systems is introduced through a time-dependent Gutzwiller wave function. As an application, we study the simple case of a sudden change of the interaction in the fermionic Hubbard model and find at the mean-field level an extremely rich behavior. In particular, a dynamical transition between small and large quantum quench regimes is found to occur at half-filling, in accordance with the analysis of Eckstein, Phys. Rev. Lett. 103, 056403 (2009)10.1103/PhysRevLett.103.056403, obtained by dynamical mean-field theory, that turns into a crossover at any finite doping.

  18. Using time-dependent density functional theory in real time for calculating electronic transport

    NASA Astrophysics Data System (ADS)

    Schaffhauser, Philipp; Kümmel, Stephan

    2016-01-01

    We present a scheme for calculating electronic transport within the propagation approach to time-dependent density functional theory. Our scheme is based on solving the time-dependent Kohn-Sham equations on grids in real space and real time for a finite system. We use absorbing and antiabsorbing boundaries for simulating the coupling to a source and a drain. The boundaries are designed to minimize the effects of quantum-mechanical reflections and electrical polarization build-up, which are the major obstacles when calculating transport by applying an external bias to a finite system. We show that the scheme can readily be applied to real molecules by calculating the current through a conjugated molecule as a function of time. By comparing to literature results for the conjugated molecule and to analytic results for a one-dimensional model system we demonstrate the reliability of the concept.

  19. 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

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

    PubMed

    Nascimento, Daniel R; DePrince, A Eugene

    2015-12-01

    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. PMID:26646866

  1. 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.

  2. 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.

  3. 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

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

    PubMed

    Nascimento, Daniel R; DePrince, A Eugene

    2015-12-01

    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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Large-scale All-electron Density Functional Theory Calculations using Enriched Finite Element Method

    NASA Astrophysics Data System (ADS)

    Kanungo, Bikash; Gavini, Vikram

    We present a computationally efficient method to perform large-scale all-electron density functional theory calculations by enriching the Lagrange polynomial basis in classical finite element (FE) discretization with atom-centered numerical basis functions, which are obtained from the solutions of the Kohn-Sham (KS) problem for single atoms. We term these atom-centered numerical basis functions as enrichment functions. The integrals involved in the construction of the discrete KS Hamiltonian and overlap matrix are computed using an adaptive quadrature grid based on gradients in the enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by exploiting its LDL factorization and employing spectral finite elements along with Gauss-Lobatto quadrature rules. Finally, we use a Chebyshev polynomial based acceleration technique to compute the occupied eigenspace in each self-consistent iteration. We demonstrate the accuracy, efficiency and scalability of the proposed method on various metallic and insulating benchmark systems, with systems ranging in the order of 10,000 electrons. We observe a 50-100 fold reduction in the overall computational time when compared to classical FE calculations while being commensurate with the desired chemical accuracy. We acknowledge the support of NSF (Grant No. 1053145) and ARO (Grant No. W911NF-15-1-0158) in conducting this work.

  14. The electronic properties of noble metal doped silicon nanocrystals using hybrid density functional theory

    NASA Astrophysics Data System (ADS)

    Mayfield, Cedric Leon

    One of the most challenging issues in semiconductor physics is to engineer band structures for a particular device. Contemporary photovoltaic (PV) and photoelectrochemical (PEC) devices rely on defect energy levels and nano-scaling to customize their band structures. As the length scale of a material becomes comparable to the exciton Bohr radius the free particle behavior of charge carriers transition to bound states where energy levels are quantized. In this thesis, hybrid density functional theory has been used to study the electronic properties of silicon nanocrystals (SiNCs) having 75, 150 and 300 silicon atoms. The atomic coordinates were defined by two geometries (diamond and wurtzite) of bulk phase silicon. The global minimum energy structures for both geometries at each size were found for particular variation on magnetic moments, dopant, dopant position, and surface passivation with hydrogen. We report our results on bond lengths, binding energies, formation energies, HOMO-LUMO gaps, and density of states. We also report results on electronic occupations derived from Mulliken population analysis. Our results show that the SiNCs have tunable HOMO-LUMO gaps with respect to size and that the inclusion of noble metals produces inter-gap defect levels. In addition, we have found that hydrogen passivation affected the doping behavior significantly. Contrary to the general expectation, hydrogen passivation contributed to the energy levels near the highest occupied orbital. Overall, our results suggest the SiNCs can be used to construct optimal photovoltaic applications or used individually as photocatalysts.

  15. Benchmarking Post-SCF Treatments of Spin-Orbit Coupling in Electronic Structure Theory

    NASA Astrophysics Data System (ADS)

    Huhn, William Paul; Blum, Volker

    Spin-orbit coupling (SOC) is an essential aspect of the electron band structures for all but the lightest-element materials. SOC is often incorporated into density-functional theory (DFT) calculations in a second-order variational approach, applying the SOC correction based on the orbitals from a scalar-relativistic self-consistent calculation. This talk compares the quality of non-self-consistent and self-consistent SOC corrections for a test set of over 100 different materials spanning the periodic table. We quantitatively compare entire DFT band structures from two benchmark-quality full-potential all-electron codes, i.e., the numeric atom-centered orbital code FHI-aims and the linearized augmented plane-wave code WIEN2k, based on the semilocal PBE functional. Few-meV agreement between non-self-consistent and self-consistent SOC is shown for elements up to row 4 of the periodic table, with agreement on the order of 10 meV for row 5 elements and differences exceeding 100 meV emerging for row 6 elements. We find little difference in SOC splittings between the PBE functional and the hybrid HSE06 functional.

  16. Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La3+

    NASA Astrophysics Data System (ADS)

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

    2010-07-01

    Structural and electronic properties of La3+ immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La3+ was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La3+ empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.

  17. Destabilization of 2D magnetic current sheets by resonance with bouncing electron - a new theory

    NASA Astrophysics Data System (ADS)

    Fruit, Gabriel; Louarn, Philippe; Tur, Anatoly

    2016-07-01

    In the general context of understanding the possible destabilization of the magnetotail before a substorm, we propose a kinetic model for electromagnetic instabilities in resonant interaction with trapped bouncing electrons. The geometry is clearly 2D and uses Harris sheet profile. Fruit et al. 2013 already used this model to investigate the possibilities of electrostatic instabilities. Tur et al. 2014 generalizes the model for full electromagnetic perturbations. Starting with a modified Harris sheet as equilibrium state, the linearized gyrokinetic Vlasov equation is solved for electromagnetic fluctuations with period of the order of the electron bounce period (a few seconds). The particle motion is restricted to its first Fourier component along the magnetic field and this allows the complete time integration of the non local perturbed distribution functions. The dispersion relation for electromagnetic modes is finally obtained through the quasi neutrality condition and the Ampere's law for the current density. The present talk will focus on the main results of this theory. The electrostatic version of the model may be applied to the near-Earth environment (8-12 R_{E}) where beta is rather low. It is showed that inclusion of bouncing electron motion may enhance strongly the growth rate of the classical drift wave instability. This model could thus explain the generation of strong parallel electric fields in the ionosphere and the formation of aurora beads with wavelength of a few hundreds of km. In the electromagnetic version, it is found that for mildly stretched current sheet (B_{z} > 0.1 B _{lobes}) undamped modes oscillate at typical electron bounce frequency with wavelength of the order of the plasma sheet thickness. As the stretching of the plasma sheet becomes more intense, the frequency of these normal modes decreases and beyond a certain threshold in B_{z}/B _{lobes}, the mode becomes explosive (pure imaginary frequency) with typical growing rate of a few

  18. Density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K⁺ sensor.

    PubMed

    Briggs, Edward A; Besley, Nicholas A

    2015-03-26

    The electronic structure and photoinduced electron transfer processes in a K(+) fluorescent sensor that comprises a 4-amino-naphthalimide derived fluorophore with a triazacryptand ligand is investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) in order to rationalize the function of the sensor. The absorption and emission energies of the intense electronic excitation localized on the fluorophore are accurately described using a ΔSCF Kohn-Sham DFT approach, which gives excitation energies closer to experiment than TDDFT. Analysis of the molecular orbital diagram arising from DFT calculations for the isolated molecule or with implicit solvent cannot account for the function of the sensor, and it is necessary to consider the relative energies of the electronic states formed from the local excitation on the fluorophore and the lowest fluorophore → chelator charge transfer state. The inclusion of solvent in these calculations is critical since the strong interaction of the charge transfer state with the solvent lowers its energy below the local fluorophore excited state making a reductive photoinduced electron transfer possible in the absence of K(+), while no such process is possible when the sensor is bound to K(+). The rate of electron transfer is quantified using Marcus theory, which gives a rate of electron transfer of k(ET) = 5.98 × 10(6) s(-1).

  19. Resonance effects in elastic cross sections for electron scattering on pyrimidine: Experiment and theory.

    PubMed

    Regeta, Khrystyna; Allan, Michael; Winstead, Carl; McKoy, Vincent; Mašín, Zdeněk; Gorfinkiel, Jimena D

    2016-01-14

    We measured differential cross sections for elastic (rotationally integrated) electron scattering on pyrimidine, both as a function of angle up to 180(∘) at electron energies of 1, 5, 10, and 20 eV and as a function of electron energy in the range 0.1-14 eV. The experimental results are compared to the results of the fixed-nuclei Schwinger variational and R-matrix theoretical methods, which reproduce satisfactorily the magnitudes and shapes of the experimental cross sections. The emphasis of the present work is on recording detailed excitation functions revealing resonances in the excitation process. Resonant structures are observed at 0.2, 0.7, and 4.35 eV and calculations for different symmetries confirm their assignment as the X̃(2)A2, Ã(2)B1, and B̃(2)B1 shape resonances. As a consequence of superposition of coherent resonant amplitudes with background scattering the B̃(2)B1 shape resonance appears as a peak, a dip, or a step function in the cross sections recorded as a function of energy at different scattering angles and this effect is satisfactorily reproduced by theory. The dip and peak contributions at different scattering angles partially compensate, making the resonance nearly invisible in the integral cross section. Vibrationally integrated cross sections were also measured at 1, 5, 10 and 20 eV and the question of whether the fixed-nuclei cross sections should be compared to vibrationally elastic or vibrationally integrated cross section is discussed.

  20. Dielectric Theory of the Electronic Energy Loss of Heavy Ions in Solids (German Title: Dielektrische Theorie des elektronischen Energieverlustes schwerer Ionen in Festkörpern)

    NASA Astrophysics Data System (ADS)

    Mathar, Richard J.

    1995-05-01

    The present work deals with the effective charge theory of the electronic energy loss in homogeneous solids from the point of view of target and ion models: Chapter 1 is an introduction and contains a review of the Lindhard-Winther-Theory. Chapter 2 deals with the stopping of ions in the homogeneous electron gas. A calculation of the linear susceptibility of interacting target electrons is presented in the lowest order, i.e., the next order beyond the Random Phase Approximation. Complementary to a calculation known from the literature, more compact notations of integrals are given for the real part, which allow to bypass a Kramers-Kronig analysis. When applied to the energy loss of punctiform ions, the noticeable increase of the stopping power compared with the Random Phase Approximation at low velocities that is known from density functional calculations is confirmed. At high velocities, which are treated by time-independent density functional calculations solely via extrapolations, a correction of the opposite sign is found, which can be understood on the basis of a sum rule of the polarization. Chapter 3 first recalls the Brandt-Kitagawa-Theory of the electronic energy loss of heavy ions and the description by Ziegler et al. that builds on it. It is pointed out, in how far the true charges which they derived from effective charges (as defined by the electronic energy loss) are uncertain due to model assumptions and approximations. An energy-stability criterion of the ionization degree as a function of the ion velocity - the most essential ion parameter - is introduced, which is known, but has hitherto been regarded as inferior. A couple of reasons are discussed that demonstrate the superiority of its way of explaining ionization degrees relative to the competing velocity criterion that has been used up to know. A generalization in terms of an adaptation of the electro-chemical potential of the electrons bound to the ion to the potential of the electrons in the

  1. First-order correction terms in the weak-field asymptotic theory of tunneling ionization in many-electron systems

    NASA Astrophysics Data System (ADS)

    Trinh, Vinh H.; Tolstikhin, Oleg I.; Morishita, Toru

    2016-10-01

    The many-electron weak-field asymptotic theory of tunneling ionization including the first-order correction terms in the asymptotic expansion of the ionization rate in field strength was highlighted in our recent fast track communication (Trinh et al 2015 J. Phys. B: At. Mol. Opt. Phys. 48 061003) by demonstrating its performance for two-electron atoms. Here we present a thorough derivation of the first-order terms omitted in the previous publication and provide additional numerical illustrations of the theory.

  2. TOPICAL REVIEW: The tensor-vector-scalar theory and its cosmology

    NASA Astrophysics Data System (ADS)

    Skordis, Constantinos

    2009-07-01

    Over the last few decades, astronomers and cosmologists have accumulated vast amounts of data clearly demonstrating that our current theories of fundamental particles and of gravity are inadequate to explain the observed discrepancy between the dynamics and the distribution of the visible matter in the universe. The modified Newtonian dynamics (MOND) proposal aims at solving the problem by postulating that Newton's second law of motion is modified for accelerations smaller than ~10-10 m s-2. This simple amendment, has had tremendous success in explaining galactic rotation curves. However, being non-relativistic, it cannot make firm predictions for cosmology. A relativistic theory called tensor-vector-scalar (TeVeS) has been proposed by Bekenstein building on earlier work of Sanders which has a MOND limit for non-relativistic systems. In this review I give a short introduction to TeVeS theory and focus on its predictions for cosmology as well as some non-cosmological studies.

  3. Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

    NASA Technical Reports Server (NTRS)

    Smith, J. R.

    1969-01-01

    Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

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

    NASA Astrophysics Data System (ADS)

    Langhoff, Peter; Mills, Jeffrey

    2012-11-01

    Schrödinger's equation for atoms and molecules supports solutions that are not totally antisymmetric under electron coordinate permutations. These non-Pauli eigenstates are generally regarded as unphysical, with interest in them centered largely on their role as possible ``contaminants'' in physical solutions constructed by methods that provide only approximate antisymmetry, such as exchange perturbation theories, many-body diagrammatic approaches, and variational methods in the absence of precise prior enforcement of basis-state antisymmetry. Here we report atomic and molecular non-Pauli Schröodinger solutions employing largely pedestrian methods as an alternative to the more complicated Wigner-Weyl approach based on theory of the symmetric group. Using the non-relativistic Hamiltonian operator and spin-orbital product representations in variational calculations, we show that every antisymmetric Schröodinger eigenstate of an n electron atom or molecule is accompanied by 2^n-1 degenerate non-Pauli ``ghost'' solutions. As a consequence of this degeneracy, admixtures of non-Pauli states are always present in Pauli solutions having only approximate antisymmetry. These can significantly affect calculated expectation values, even in the face of precise energy predictions.

  5. Marcus-Hush-Chidsey theory of electron transfer to and from species bound at a non-uniform electrode surface: Theory and experiment

    NASA Astrophysics Data System (ADS)

    Henstridge, Martin C.; Batchelor-McAuley, Christopher; Gusmão, Rui; Compton, Richard G.

    2011-11-01

    Two simple models of electrode surface inhomogeneity based on Marcus-Hush theory are considered; a distribution in formal potentials and a distribution in electron tunnelling distances. Cyclic voltammetry simulated using these models is compared with that simulated using Marcus-Hush theory for a flat, uniform and homogeneous electrode surface, with the two models of surface inhomogeneity yielding broadened peaks with decreased peak-currents. An edge-plane pyrolytic graphite electrode is covalently modified with ferrocene via 'click' chemistry and the resulting voltammetry compared with each of the three previously considered models. The distribution of formal potentials is seen to fit the experimental data most closely.

  6. Low-energy electron scattering from CO. 2: Ab-initio study using the frame-transformation theory

    NASA Technical Reports Server (NTRS)

    Chandra, N.

    1976-01-01

    The Wigner-Eisenbud R matrix method has been combined with the frame transformation theory to study electron scattering from molecular systems. The R matrix, calculated at the boundary point of the molecular core radius, has been transformed to the space frame in order to continue the solution of the scattering equations in the outer region where rotational motion of the nuclei is taken into account. This procedure has been applied to a model calculation of thermal energy electron scattering from CO.

  7. Theory and simulation of electron beam dynamics in the AWE superswarf magnetically immersed diode

    SciTech Connect

    Oliver, B.V.; Welch, D.R.; Olson, C.L.; Rosenthal, S.E.; Rovang, D.C.

    1999-07-01

    Results from numerical simulation and analytic theory of magnetically immersed diode behavior on the United Kingdom's Atomic Weapons Establishment (AWE) Superswarf accelerator are presented. The immersed diode consists of a cylindrical needle point cathode immersed in a strong {approximately}10--20 T solenoidal magnetic field. The anode-cathode (A-K) accelerating gap is held at vacuum and is {approximately}5--10 cm in length, with the anode/target located at the mid-plane of the solenoid. Typical accelerator parameters are 5--6 MeV and 40 kA. Ions emitted from the anode target stream toward the cathode and interact strongly with the electron beam. Collective oscillations between the beam electrons and counter-streaming ions are driven unstable and results in a corkscrew rotation of the beam, yielding a time-integrated spot size substantially larger than that expected from single particle motion. This magnetized ion-hose instability is three dimensional. On the other hand, beam transverse temperature variations, although slightly enhanced in 3D, are primarily due to changes in the effective potential at the cathode (a combination of both the electrostatic and vector potential) and are manifest in 2D. Simulation studies examining spot and dose variation with varying cathode diameter and A-K gap distance are presented and confirm the above mentioned trends. Conclusions are that the diode current is determined by standard di-polar space-charge limited emissions, the minimum beam spot-size is limited by the ion-hose instability saturation amplitude, and the beam transverse temperature at the target is a function of the initial conditions on the cathode. Comparison to existing data will also be presented.

  8. Electronic structure and transport properties of CrAs/GaAs/CrAs trilayersfrom first principles theory

    NASA Astrophysics Data System (ADS)

    Bengone, O.; Eriksson, O.; Fransson, J.; Turek, I.; Kudrnovský, J.; Drchal, V.

    2004-07-01

    We present a theoretical study of the transport properties of a CrAs/GaAs/CrAs trilayer. The theory was based on a first principles method for calculating the electronic structure, in combination with a Kubo-Landauer approach for calculating the transport properties in a current perpendicular to the plane geometry. We have also investigated the electronic structure and the magnetic properties of this trilayer, with special focus on electronic and magnetic properties at the CrAs/GaAs interface. Finally, we have studied the effects of chemical disorder on the transport properties, in particular the influence of As antisites at both the Cr and Ga sites.

  9. Development and Application of Single-Referenced Perturbation and Coupled-Cluster Theories for Excited Electronic States

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Recent work on the development of single-reference perturbation theories for the study of excited electronic states will be discussed. The utility of these methods will be demonstrated by comparison to linear-response coupled-cluster excitation energies. Results for some halogen molecules of interest in stratospheric chemistry will be presented.

  10. The Study of Electronic Medical Record Adoption in a Medicare Certified Home Health Agency Using a Grounded Theory Approach

    ERIC Educational Resources Information Center

    May, Joy L.

    2013-01-01

    The purpose of this qualitative grounded theory study was to examine the experiences of clinicians in the adoption of Electronic Medical Records in a Medicare certified Home Health Agency. An additional goal for this study was to triangulate qualitative research between describing, explaining, and exploring technology acceptance. The experiences…

  11. Surface excitations in electron spectroscopy. Part I: dielectric formalism and Monte Carlo algorithm

    PubMed Central

    Salvat-Pujol, F; Werner, W S M

    2013-01-01

    The theory describing energy losses of charged non-relativistic projectiles crossing a planar interface is derived on the basis of the Maxwell equations, outlining the physical assumptions of the model in great detail. The employed approach is very general in that various common models for surface excitations (such as the specular reflection model) can be obtained by an appropriate choice of parameter values. The dynamics of charged projectiles near surfaces is examined by calculations of the induced surface charge and the depth- and direction-dependent differential inelastic inverse mean free path (DIIMFP) and stopping power. The effect of several simplifications frequently encountered in the literature is investigated: differences of up to 100% are found in heights, widths, and positions of peaks in the DIIMFP. The presented model is implemented in a Monte Carlo algorithm for the simulation of the electron transport relevant for surface electron spectroscopy. Simulated reflection electron energy loss spectra are in good agreement with experiment on an absolute scale. Copyright © 2012 John Wiley & Sons, Ltd. PMID:23794766

  12. Surface excitations in electron spectroscopy. Part I: dielectric formalism and Monte Carlo algorithm.

    PubMed

    Salvat-Pujol, F; Werner, W S M

    2013-05-01

    The theory describing energy losses of charged non-relativistic projectiles crossing a planar interface is derived on the basis of the Maxwell equations, outlining the physical assumptions of the model in great detail. The employed approach is very general in that various common models for surface excitations (such as the specular reflection model) can be obtained by an appropriate choice of parameter values. The dynamics of charged projectiles near surfaces is examined by calculations of the induced surface charge and the depth- and direction-dependent differential inelastic inverse mean free path (DIIMFP) and stopping power. The effect of several simplifications frequently encountered in the literature is investigated: differences of up to 100% are found in heights, widths, and positions of peaks in the DIIMFP. The presented model is implemented in a Monte Carlo algorithm for the simulation of the electron transport relevant for surface electron spectroscopy. Simulated reflection electron energy loss spectra are in good agreement with experiment on an absolute scale. Copyright © 2012 John Wiley & Sons, Ltd. PMID:23794766

  13. Fokker Planck and Krook theory for energetic electron deposition in laser fusion

    NASA Astrophysics Data System (ADS)

    Manheimer, Wallace; Colombant, Denis

    2015-11-01

    We have developed a Fokker Planck and Krook model to calculate the transport and deposition of energetic electrons, produced for instance by the two plasmon decay instability at the quarter critical surface of a laser produced plasma. In steady state, the Fokker Planck equation reduces to a single universal equation in energy and space, an equation which whose asymptotic solution we calculate. The Krook theory also gives rise to an analytic expression solution. From each, one can calculate the spatially dependent heating of the interior plasma, which can be implemented at each time step in a fluid simulation. The equation is equally valid in planar and spherical geometry, and it depends on only a single parameter, the charge state Z. Hence one can solve for a universal solution, valid for each Z. the two approaches will be compared and discussed. We look to cooperate with anyone having a more advanced simulation capability, Direct Simulation Monte Carlo or Fokker Planck, who is willing to test our results. Work supported by the NRL Laser fusion program, DOE- NNSA and ONR.

  14. Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study.

    PubMed

    Wang, Huai-Qian; Li, Hui-Fang; Wang, Jia-Xian; Kuang, Xiao-Yu

    2012-07-01

    The application of the ab initio stochastic search procedure with Saunders "kick" method has been carried out for the elucidation of global minimum structures of a series of Al-doped clusters, Nb(n)Al (1 ≤ n ≤ 10). We have studied the structural characters, growth behaviors, electronic and magnetic properties of Nb(n)Al by the density functional theory calculations. Unlike the previous literature reported on Al-doped systems where ground state structures undergo a structural transition from the Al-capped frame to Al-encapsulated structure, we found that Al atom always occupies the surface of Nb(n)Al clusters and structural transition does not take place until n = 10. Note that the fragmentation proceeds preferably by the ejection of an aluminum atom other than niobium atom. According to the natural population analysis, charges always transfer from aluminum to niobium atoms. Furthermore, the magnetic moments of the Nb(n)Al clusters are mainly located on the 4d orbital of niobium atoms, and aluminum atom possesses very small magnetic moments.

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

    PubMed

    Schroeder, C B; Esarey, E

    2010-05-01

    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 nonrelativistic 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 nonrelativistic phase velocities owing to the coupling between the longitudinal and transverse momentum variances.

  16. Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M.; Ferid, M.

    2015-09-01

    Single crystals of TbPO4 were grown by high temperature solid-state reaction and identified by means of X-ray diffraction, infrared and Raman spectroscopies analysis. The electronic properties of TbPO4 such as the energy band structures, density of states were carried out using density functional theory (DFT). We have employed the LDA+U functional to treat the exchange correlation potential by solving Kohn-Sham equation. The calculated total and partial density of states indicate that the top of valance band is mainly built upon O-2p states and the bottom of the conduction band mostly originates from Tb-5d states. The population analysis indicates that the P-O bond was mainly covalent and Tb-O bond was mainly ionic. The emission spectrum, color coordinates and decay curve were employed to reveal the luminescence properties of TbPO4. Moreover, the optical properties including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are investigated and analyzed. The results are discussed and compared with the available experimental data.

  17. Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study.

    PubMed

    Vassilev, Peter; Louwerse, Manuel J; Baerends, Evert Jan

    2005-12-15

    Ab initio density functional theory molecular dynamics simulations of the solvated states of the hydroxyl radical and hydroxide ion are performed using the Becke-Lee-Yang-Parr (BLYP) exchange-correlation functional (Becke, A. D. Phys. Rev. A 1988, 38, 3098. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785). The structures of the solvation shells of the two species are examined. It is found that the OH radical forms a relatively well-defined solvation complex with four neighboring water molecules. Three of these molecules are hydrogen bonded to the OH, while the fourth is hemibonded via a three-electron two-centered bond between the oxygen atoms of the OH and water. The activity and the diffusion mechanism of the OH radical in water is discussed in comparison with the OH- ion. Although the results are partially influenced by the tendency of the BLYP density functional to overestimate hemibonded structure, the present simulations suggest that the widely accepted picture of rapid diffusion of OH radical in water through hydrogen exchange reaction may need to be reconsidered. PMID:16375337

  18. Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid.

    PubMed

    Prabhaharan, M; Prabakaran, A R; Srinivasan, S; Gunasekaran, S

    2015-03-01

    The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000cm(-1)) and FT-Raman spectra (400-4000cm(-1)) of cyanuric acid were recorded. In DFT methods, Becke's three parameter exchange-functional (B3) combined with gradient-corrected correlation functional of Lee, Yang and Parr (LYP) by implementing the split-valence polarized 6-31G(d,p) and 6-31++G(d,p) basis sets have been considered for the computation of the molecular structure optimization, vibrational frequencies, thermodynamic properties and energies of the optimized structures. The density functional theory (DFT) result complements the experimental findings. The electronic properties, such as HOMO-LUMO energies and molecular electrostatic potential (MESP) are also performed. Mulliken population analysis on atomic charges is also calculated. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ and Δα) are calculated using DFT/B3LYP/6-31G (d,p) and B3LYP/6-311++G(d,p) methods. The thermodynamic functions (heat capacity, entropy and enthalpy) from spectroscopic data by statistical methods were also obtained for the range of temperature 50-1000K.

  19. Electron energy and charge albedos - calorimetric measurement vs Monte Carlo theory

    SciTech Connect

    Lockwood, G.J.; Ruggles, L.E.; Miller, G.H.; Halbleib, J.A.

    1981-11-01

    A new calorimetric method has been employed to obtain saturated electron energy albedos for Be, C, Al, Ti, Mo, Ta, U, and UO/sub 2/ over the range of incident energies from 0.1 to 1.0 MeV. The technique was so designed to permit the simultaneous measurement of saturated charge albedos. In the cases of C, Al, Ta, and U the measurements were extended down to about 0.025 MeV. The angle of incidence was varied from 0/sup 0/ (normal) to 75/sup 0/ in steps of 15/sup 0/, with selected measurements at 82.5/sup 0/ in Be and C. In each case, state-of-the-art predictions were obtained from a Monte Carlo model. The generally good agreement between theory and experiment over this extensive parameter space represents a strong validation of both the theoretical model and the new experimental method. Nevertheless, certain discrepancies at low incident energies, especially in high-atomic-number materials, and at all energies in the case of the U energy albedos are not completely understood.

  20. Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid

    NASA Astrophysics Data System (ADS)

    Prabhaharan, M.; Prabakaran, A. R.; Srinivasan, S.; Gunasekaran, S.

    2015-03-01

    The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000 cm-1) and FT-Raman spectra (400-4000 cm-1) of cyanuric acid were recorded. In DFT methods, Becke's three parameter exchange-functional (B3) combined with gradient-corrected correlation functional of Lee, Yang and Parr (LYP) by implementing the split-valence polarized 6-31G(d,p) and 6-31++G(d,p) basis sets have been considered for the computation of the molecular structure optimization, vibrational frequencies, thermodynamic properties and energies of the optimized structures. The density functional theory (DFT) result complements the experimental findings. The electronic properties, such as HOMO-LUMO energies and molecular electrostatic potential (MESP) are also performed. Mulliken population analysis on atomic charges is also calculated. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ and Δα) are calculated using DFT/B3LYP/6-31G (d,p) and B3LYP/6-311++G(d,p) methods. The thermodynamic functions (heat capacity, entropy and enthalpy) from spectroscopic data by statistical methods were also obtained for the range of temperature 50-1000 K.

  1. Molecular-Based Theory for Electron-Transfer Reorganization Energy in Solvent Mixtures.

    PubMed

    Zhuang, Bilin; Wang, Zhen-Gang

    2016-07-01

    Using statistical-field techniques, we develop a molecular-based dipolar self-consistent-field theory (DSCFT) for charge solvation in liquid mixtures under equilibrium and nonequilibrium conditions, and apply it to compute the solvent reorganization energy of electron-transfer reactions. In addition to the nonequilibrium orientational polarization, the reorganization energy in liquid mixtures is also determined by the out-of-equilibrium solvent composition around the reacting species due to preferential solvation. Using molecular parameters that are readily available, the DSCFT naturally accounts for the dielectric saturation effect and the spatially varying solvent composition in the vicinity of the reacting species. We identify three general categories of binary solvent mixtures, classified by the relative optical and static dielectric permittivities of the solvent components. Each category of mixture is shown to produce a characteristic local solvent composition profile in the vicinity of the reacting species, which gives rise to the distinctive composition dependence of the reorganization energy that cannot be predicted using the dielectric permittivities of the homogeneous solvent mixtures. PMID:27187110

  2. Game and Information Theory Analysis of Electronic Counter Measures in Pursuit-Evasion Games

    SciTech Connect

    Griffin, Christopher H

    2008-01-01

    Two-player Pursuit-Evasion games in the literature typically either assume both players have perfect knowledge of the opponent s positions or use primitive sensing models. This unrealistically skews the problem in favor of the pursuer who need only maintain a faster velocity at all turning radii. In real life, an evader usually escapes when the pursuer no longer knows the evader s position. In our previous work, we modeled pursuit-evasion without perfect information as a two-player bi-matrix game by using a realistic sensor model and information theory to compute game theoretic payoff matrices. That game has a saddle point when the evader uses strategies that exploit sensor limitations, while the pursuer relies on strategies that ignore the sensing limitations. In this paper, we consider for the first time the effect of many types of electronic counter measures (ECM) on pursuit evasion games. The evader s decision to initiate its ECM is modeled as a function of the distance between the players. Simulations show how to find optimal strategies for ECM use when initial conditions are known. We also discuss the effectiveness of different ECM technologies in pursuit-evasion games.

  3. Theory of the electronic states and absorption spectrum of the LiCl:Ag+ impurity system

    NASA Astrophysics Data System (ADS)

    Jackson, Koblar A.; Lin, Chun C.

    1990-01-01

    The impurity absorption spectra of Ag+ and Cu+ impurities in alkali halide hosts show characteristically different features, despite the similar nature of the corresponding free ions. We use the self-interaction-corrected local-spin-density (SIC-LSD) theory to calculate the electronic structure of the ground state (4d) and the 5s and 5p excited states of the LiCl:Ag+ impurity ion. The method of linear combinations of atomic orbitals is used to determine the wave functions and energy levels. By comparing with previous calculations for LiCl:Cu+, we are able to attribute the differences in the d-->s and d-->p transitions in the ultraviolet spectra of these systems to the increased bonding between host crystal and impurity orbitals in LiCl:Ag+, due to the more extensive nature of the Ag+ 4d orbitals. A modification of the earlier SIC-LSD impurity-crystal procedure is introduced to treat the strongly mixed impurity states.

  4. Superheavy Element Chemistry by Relativistic Density Functional Theory Electronic Structure Modeling

    NASA Astrophysics Data System (ADS)

    Zaitsevskii, A. V.; Polyaev, A. V.; Demidov, Yu. A.; Mosyagin, N. S.; Lomachuk, Yu. V.; Titov, A. V.

    2015-06-01

    Two-component density functional theory in its non-collinear formulation combined with the accurate relativistic electronic structure model defined by shape-consistent small-core pseudopotentials (PP/RDFT) provides a robust basis of efficient computational schemes for predicting energetic and structural properties of complex polyatomic systems including superheavy elements (SHEs). Because of the exceptional role of thermochromatography in the experiments on the "chemical" identification of SHEs with atomic numbers Z ≥ 112, we focus on the description of the adsorption of single SHE atoms on the surfaces of solids through cluster modeling of adsorption complexes. In some cases our results differ significantly from those of previous theoretical studies. The results of systematic comparative studies on chemical bonding in simple molecules of binary compounds of SHEs and their nearest homologs with most common light elements, obtained at the PP/RDFT level and visualized through the "chemical graphs", provide the understanding of the general chemistry of SHEs which at present cannot be derived from the experimental data. These results are used to discuss the main trends in changing chemical properties of the elements in the given group of the periodic table and demonstrate the specificity of SHEs.

  5. Investigation of surface termination by directional elastic peak electron spectroscopy: Experiment and theory

    SciTech Connect

    Jurczyszyn, M.; Miszczuk, A.; Morawski, I.; Zasada, I.

    2014-07-01

    Experimental and theoretical details concerning the directional elastic peak electron spectroscopy are presented. The application of this experimental method to the identification of a crystalline structure of surface layers is shown for Cu(111) and Ru(0001), which enables the analysis of different surface terminations associated with different sequences of atoms along the surface normal. Theoretical data are obtained by applying the multiple scattering theory and different sources of phase shifts. The quantitative analysis performed by an R-factor reveals almost the same populations of A and B terminated (0001) terraces and proves explicitly the presence of steps of atomic height on the clean Ru(0001) surface. This is not the case for the Cu(111) surface, where the terrace termination does not affect the distribution of atomic directions within the first few atomic layers. The averaging of theoretical data versus scattering volume defined by the sphere radius R{sub max} around the emitter site is discussed in view of the computation time optimization. - Highlights: • We examined the structure and surface termination of fcc and hcp monocrystals. • Crystalline structure within the first few atomic layers was determined by DEPES. • Multiple scattering formalism was used to obtain theoretical results. • Populations of terraces with different terminations were determined. • Scattering parameters are discussed in the context of computation time optimization.

  6. Density-functional theory study of gramicidin A ion channel geometry and electronic properties.

    PubMed

    Todorović, Milica; Bowler, David R; Gillan, Michael J; Miyazaki, Tsuyoshi

    2013-12-01

    Understanding the mechanisms underlying ion channel function from the atomic-scale requires accurate ab initio modelling as well as careful experiments. Here, we present a density functional theory (DFT) study of the ion channel gramicidin A (gA), whose inner pore conducts only monovalent cations and whose conductance has been shown to depend on the side chains of the amino acids in the channel. We investigate the ground state geometry and electronic properties of the channel in vacuum, focusing on their dependence on the side chains of the amino acids. We find that the side chains affect the ground state geometry, while the electrostatic potential of the pore is independent of the side chains. This study is also in preparation for a full, linear scaling DFT study of gA in a lipid bilayer with surrounding water. We demonstrate that linear scaling DFT methods can accurately model the system with reasonable computational cost. Linear scaling DFT allows ab initio calculations with 10,000-100,000 atoms and beyond, and will be an important new tool for biomolecular simulations.

  7. Rapid Electron Transport Phenomenon in the Bis(terpyridine) Metal Complex Wire: Marcus Theory and Electrochemical Impedance Spectroscopy Study.

    PubMed

    Maeda, Hiroaki; Sakamoto, Ryota; Nishihara, Hiroshi

    2015-10-01

    The authors reported previously that bis(terpyiridne)iron(II) complex oligomer wires possess outstanding long-range intrawire electron transport ability. Here, molecular arrays of gold-electrode-bis(terpyridine)iron(II)-ferrocene are constructed by stepwise coordination as simple models of the oligomer wire system. The fast electron transfer between the terminal ferrocene and the gold electrode through the bis(terpyiridne)iron(II) complex unit is studied by potential step chronoamperometry (PSCA) and electrochemical impedance spectroscopy (EIS). Tafel plots derived from PSCA are analyzed based on Marcus theory. The plots reveal greater first-order electron transfer rate constant, weaker electronic coupling between the terminal ferrocene and the gold electrode, and smaller reorganization energy than shown by a conventional ferrocenylalkanethiol self-assembled monolayer. The electron transfer rate constants estimated by EIS agree with the PSCA results.

  8. Dynamical Mean-Field Theory Study of Correlated Electronic Structures and the Phase Diagram of Hydrocarbon Superconductors

    NASA Astrophysics Data System (ADS)

    Kim, Minjae; Choi, Hong Chul; Shim, Ji Hoon; Min, B. I.

    2014-03-01

    We have studied correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory. We have determined the phase diagram of hydrocarbon molecular solids as functions of doping and energy parameters including the Coulomb correlation, the Hund coupling, and the molecular-orbital (MO) energy level splitting. We have found that the hydrocarbon superconductors (electron-doped picene and coronene) belong to the multi-band Fermi liquid state, while non-superconducting electron-doped pentacene belongs to the single-band state in the proximity of the metal-insulator transition. The size of the MO energy level splitting plays an important role in deriving the superconductivity of electron-doped hydrocarbon solids. The multi-band nature of hydrocarbon solids from the small MO energy level splitting boosts the superconductivity through the enhanced density of states at the Fermi level.

  9. Intimate connection of turbulence and reconnection: theory, testing and consequences

    NASA Astrophysics Data System (ADS)

    Lazarian, Alex

    2016-07-01

    I shall show that magnetic reconnection and turbulence are intrinsically connected: in the presence of turbulence magnetic reconnection gets fast while magnetic turbulence depends on reconnection for its cascading. I shall present the basics of the theory of turbulent magnetic reconnection in non-relativistic and relativistic plasmas, discuss numerical and observational tests of the theory and outline the consequences of the theory from diffusion of magnetic fields in Parker spiral and in the process of star formation to violent flares accelerating energetic particles in solar flares and gamma ray bursts.

  10. Search for the ground-state electronic configurations of correlated organometallic metallocenes from constraint density functional theory

    NASA Astrophysics Data System (ADS)

    Nawa, Kenji; Kitaoka, Yukie; Nakamura, Kohji; Imamura, Hiroshi; Akiyama, Toru; Ito, Tomonori; Weinert, M.

    2016-07-01

    The ground-state electronic configurations of the correlated organometallic metallocenes, M Cp2,M =V , Cr, Mn, Fe, Co, and Ni, are investigated using constraint density functional theory combined with nonempirical Ueff parameters determined from linear-response theory. The relative stability of the various d -orbital electronic configurations of these organometallic molecules is found to be sensitive to the amount of correlation. Using nonempirical values of Ueff, the calculated electronic configurations are in agreement with the experiments: 4A2 g ,3E2 g ,6A1 g ,1A1 g ,2E1 g , and 3A2 g for the VCp2,CrCp2,MnCp2,FeCp2,CoCp2 , and NiCp2, respectively.

  11. Electron cloud effects in intense, ion beam linacs theory and experimental planning for heavy-ion fusion

    SciTech Connect

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

    2002-05-21

    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. Without special preparation a large fractional electron population ({approx}>1%) is predicted in the High-Current Experiment (HCX), 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 flow 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, as well as the their effect on the ion beam.

  12. A bi-directional charged particle telescope to observe flux, energy spectrum and angular distribution of relativistic and non-relativistic particles

    NASA Technical Reports Server (NTRS)

    Verma, S. D.; Bhatnagar, S. P.; Kothari, S. K.

    1985-01-01

    A Charged Particle Telescope (CPT) was designed, fabricated and calibrated to make the following observations: (1) discrimination between various singly charged particles, e.g., electrons, muons and protons, in about 5 to 100 MeV energy range; (2) measurement of the flux and the energy of the charged particles incident to the telescope from two opposite directions and stopping in the telescope, thus obtaining flux and energy spectrum of downward and upward moving charged particles; and (3) measurement of the broad angular distribution of selected particles as a function of azimuthal angle. This telescope can be used to study low energy electron, muon and proton energy spectra. The experiment was flown in a high altitude balloon from Hyderabad, India, in December 1984. This same equipment is also useful in ground level electron, muon spectrum study.

  13. Electron

    NASA Astrophysics Data System (ADS)

    Springford, Michael

    1997-03-01

    1. J. J. Thomson and the discovery of the electron A. B. P. Pippard; 2. The isolated electron W. N. Cottingham; 3. The relativistic electron D. I. Olive; 4. The electron glue B. L. Gyorffy; 5. The electron fluid P. Coleman; 6. The magnetic electron G. G. Lonzarich; 7. The paired electron A. J. Leggett; 8. The heavy electron M. Springford; 9. The coherent electron Y. Imry and M. Peskin; 10. The composite electron R. Nicholas; 11. The electron in the cosmos M. S. Longair.

  14. Electron

    NASA Astrophysics Data System (ADS)

    Springford, Michael

    2008-12-01

    1. J. J. Thomson and the discovery of the electron A. B. P. Pippard; 2. The isolated electron W. N. Cottingham; 3. The relativistic electron D. I. Olive; 4. The electron glue B. L. Gyorffy; 5. The electron fluid P. Coleman; 6. The magnetic electron G. G. Lonzarich; 7. The paired electron A. J. Leggett; 8. The heavy electron M. Springford; 9. The coherent electron Y. Imry and M. Peskin; 10. The composite electron R. Nicholas; 11. The electron in the cosmos M. S. Longair.

  15. Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.

    PubMed

    Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael

    2015-06-28

    The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future.

  16. Generalized Elliott-Yafet theory of electron spin relaxation in metals: origin of the anomalous electron spin lifetime in MgB2.

    PubMed

    Simon, F; Dóra, B; Murányi, F; Jánossy, A; Garaj, S; Forró, L; Bud'ko, S; Petrovic, C; Canfield, P C

    2008-10-24

    The temperature dependence of the electron-spin relaxation time in MgB2 is anomalous as it does not follow the resistivity above 150 K; it has a maximum around 400 K and decreases for higher temperatures. This violates the well established Elliot-Yafet theory of spin relaxation in metals. The anomaly occurs when the quasiparticle scattering rate (in energy units) is comparable to the energy difference between the conduction and a neighboring bands. The anomalous behavior is related to the unique band structure of MgB2 and the large electron-phonon coupling. The saturating spin relaxation is the spin transport analogue of the Ioffe-Regel criterion of electron transport.

  17. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit.

    PubMed

    Richard, Ryan M; Marshall, Michael S; Dolgounitcheva, O; Ortiz, J V; Brédas, Jean-Luc; Marom, Noa; Sherrill, C David

    2016-02-01

    In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates. PMID:26731487

  18. Spin-coupled theory for 'N electrons in M orbitals' active spaces.

    PubMed

    Karadakov, Peter B; Cooper, David L; Duke, Brian J; Li, Jiabo

    2012-07-01

    Spin-coupled (SC) theory, an ab initio valence bond (VB) approach which uses a compact and an easy-to-interpret single-orbital product wave function comparable in quality to a ‘N in N’ complete-active-space self-consistent field [CASSCF(N,N)] construction, is extended to ‘N in M’ (N ≠ M) active spaces. The SC(N,M) wave function retains the essential features of the original SC model: It involves just the products of nonorthogonal orbitals covering all distributions of N electrons between M orbitals in which as few orbitals as possible, |N – M|, are doubly occupied (for N > M) or missing (for N < M) and all other orbitals are singly occupied; each of these products is combined with a flexible spin function which allows any mode of coupling of the spins of the orbitals within the product. The SC(N,M) wave function remains much more compact than a CASSCF(N,M) construction; for example, the SC(6,7) wave function includes 35 configuration state functions (CSFs) as opposed to the 490 CSFs in the CASSCF case. The essential features of the SC(N,M) method are illustrated through a SC(6,5) calculation on the cyclopentadienyl anion, C5H5(–), and a SC(6,7) calculation on the tropylium cation, C7H7(+). The SC(6,5) and SC(6,7) wave functions for C5H5(–) and C7H7(+) are shown to provide remarkably clear modern VB models for the electronic structures of these aromatic cyclic ions which closely resemble the well-known SC model of benzene and yet recover almost all of the correlation energy included in the corresponding CASSCF(6,5) and CASSCF(6,7) wave functions: over 97% in the case of C5H5(–) and over 95% in the case of C7H7(+).

  19. The multi-configurational adiabatic electron transfer theory and its invariance under transformations of charge density basis functions

    NASA Astrophysics Data System (ADS)

    Basilevsky, M. V.; Chudinov, G. E.; Newton, M. D.

    1994-02-01

    The continuum multi-configurational dynamical theory of electron transfer (ET) reactions in a chemical solute immersed in a polar solvent is developed. The solute wave function is represented as a CI expansion. The corresponding decomposition of the solute charge density generates a set of dynamical variables, the discrete medium coordinates. A new expression for the free energy surface in terms of these coordinates is derived. The stochastic equations of motion derived earlier are shown to be invariant under unitary transformations of orbitals used to build the CI expansion provided the latter is complete over the corresponding orbital subspace, and also under general linear transformations of the bases employed in expanding the charge density. The interrelation between the present general treatment and the reduced theory applied previously in terms of the two-level ET model is investigated. Finally, the explicit expression for the screening potential of medium electrons is derived in the electronic Born-Oppenheimer approximation (fast (slow) electronic timescale for solvent (solute)). The theory leads to a self-consistent scheme for practical calculations of rate constants for ET reactions involving complex solutes. Illustrative test calculations for two-level ET systems are presented, and the importance of proper boundary conditions for realistic molecular cavities is demonstrated.

  20. Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory

    NASA Astrophysics Data System (ADS)

    Wang, Jun-Fei; Fu, Xiao-Nan; Zhang, Xiao-Dong; Wang, Jun-Tao; Li, Xiao-Dong; Jiang, Zhen-Yi

    2016-08-01

    The structural, elastic, electronic, and thermodynamic properties of thermoelectric material MgAgSb in γ,β,α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states (TDOS) and partial density of states (PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s, Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature. Project supported by the National Natural Science Foundation of China (Grant No. 11504088), the Fund from Henan University of Technology, China (Grant Nos. 2014YWQN08 and 2013JCYJ12), the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027), the Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2013JQ1018 and 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 14NW23).

  1. Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory

    NASA Astrophysics Data System (ADS)

    Wang, Jun-Fei; Fu, Xiao-Nan; Zhang, Xiao-Dong; Wang, Jun-Tao; Li, Xiao-Dong; Jiang, Zhen-Yi

    2016-08-01

    The structural, elastic, electronic, and thermodynamic properties of thermoelectric material MgAgSb in γ,β,α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states (TDOS) and partial density of states (PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s, Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature. Project supported by the National Natural Science Foundation of China (Grant No. 11504088), the Fund from Henan University of Technology, China (Grant Nos. 2014YWQN08 and 2013JCYJ12), the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027), the Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2013JQ1018 and 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 14NW23).

  2. Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods.

    PubMed

    Menzeleev, Artur R; Ananth, Nandini; Miller, Thomas F

    2011-08-21

    The use of ring polymer molecular dynamics (RPMD) for the direct simulation of electron transfer (ET) reaction dynamics is analyzed in the context of Marcus theory, semiclassical instanton theory, and exact quantum dynamics approaches. For both fully atomistic and system-bath representations of condensed-phase ET, we demonstrate that RPMD accurately predicts both ET reaction rates and mechanisms throughout the normal and activationless regimes of the thermodynamic driving force. Analysis of the ensemble of reactive RPMD trajectories reveals the solvent reorganization mechanism for ET that is anticipated in the Marcus rate theory, and the accuracy of the RPMD rate calculation is understood in terms of its exact description of statistical fluctuations and its formal connection to semiclassical instanton theory for deep-tunneling processes. In the inverted regime of the thermodynamic driving force, neither RPMD nor a related formulation of semiclassical instanton theory capture the characteristic turnover in the reaction rate; comparison with exact quantum dynamics simulations reveals that these methods provide inadequate quantization of the real-time electronic-state dynamics in the inverted regime.

  3. Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory.

    PubMed

    Demján, Tamás; Vörös, Márton; Palummo, Maurizia; Gali, Adam

    2014-08-14

    Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G0W0 and G0W0+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G0W0+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G0W0 quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies. PMID:25134572

  4. Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules.

    PubMed

    Ferro-Costas, David; Pendás, Angel Martín; González, Leticia; Mosquera, Ricardo A

    2014-05-28

    We show that the use of the quantum theory of atoms in molecules (QTAIM) in electronically excited states allows expanding the knowledge that the molecular orbital (MO) framework provides about electronic rearrangements. Despite that historical prejudice seemed to preclude the use of QTAIM beyond the electronic ground state, this paper evidences that QTAIM is versatile enough to deal with excited states. As an example, the paradigmatic n → π* electronic transition of formaldehyde is analyzed. Using QTAIM, an energy partition of excited state energies into atomic and diatomic energies is carried out for the first time. This partition shows that upon electronic excitation the atoms of the CO bond experience a stabilization in their net energies, accompanied by a destabilization in their interaction, a fact which is in accordance with the idea of populating an antibonding π* MO. The associated C-O bond elongation in the nπ* state does not involve a change in the π atomic populations - as one would expect from a π* orbital - but in the σ ones. Moreover, it is also found that the nπ* state is characterized by a weaker C-O interaction energy in comparison to that in the electronic ground state. In order to strengthen this interaction, the electron-electron repulsion between C and O is reduced via a symmetry-breaking of the electron density, causing the C pyramidalization. A topological analysis based on the Laplacian of the electron density and on the electron localization function (ELF) reveals that the n → π* transition can be visualized as a rotation of 90° of the oxygen lone pairs.

  5. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

    NASA Astrophysics Data System (ADS)

    Oberhofer, Harald; Blumberger, Jochen

    2010-12-01

    We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

  6. Aberrated electron probes for magnetic spectroscopy with atomic resolution: Theory and practical aspects

    DOE PAGES

    Rusz, Ján; Idrobo, Juan Carlos

    2016-03-24

    It was recently proposed that electron magnetic circular dichroism (EMCD) can be measured in scanning transmission electron microscopy (STEM) with atomic resolution by tuning the phase distribution of a electron beam. Here, we describe the theoretical and practical aspects for the detection of out-of-plane and in-plane magnetization utilizing atomic size electron probes. Here we present the calculated optimized astigmatic probes and discuss how to achieve them experimentally.

  7. Photoexcited Nuclear Dynamics with Ab Initio Electronic Structure Theory: Is TD-DFT Ready For the Challenge?

    NASA Astrophysics Data System (ADS)

    Subotnik, Joseph

    In this talk, I will give a broad overview of our work in nonadiabatic dynamics, i.e. the dynamics of strongly coupled nuclear-electronic motion whereby the relaxation of a photo-excited electron leads to the heating up of phonons. I will briefly discuss how to model such nuclear motion beyond mean field theory. Armed with the proper framework, I will then focus on how to calculate one flavor of electron-phonon couplings, known as derivative couplings in the chemical literature. Derivative couplings are the matrix elements that couple adiabatic electronic states within the Born-Oppenheimer treatment, and I will show that these matrix elements show spurious poles using formal (frequency-independent) time-dependent density functional theory. To correct this TD-DFT failure, a simple approximation will be proposed and evaluated. Finally, time permitting, I will show some ab initio calculations whereby one can use TD-DFT derivative couplings to study electronic relaxation through a conical intersection.

  8. Kinetic theory of transport processes in partially ionized reactive plasma, II: Electron transport properties

    NASA Astrophysics Data System (ADS)

    Zhdanov, V. M.; Stepanenko, A. A.

    2016-11-01

    The previously obtained in (Zhdanov and Stepanenko, 2016) general transport equations for partially ionized reactive plasma are employed for analysis of electron transport properties in molecular and atomic plasmas. We account for both elastic and inelastic interaction channels of electrons with atoms and molecules of plasma and also the processes of electron impact ionization of neutral particles and three-body ion-electron recombination. The system of scalar transport equations for electrons is discussed and the expressions for non-equilibrium corrections to electron ionization and recombination rates and the diagonal part of the electron pressure tensor are derived. Special attention is paid to analysis of electron energy relaxation during collisions with plasma particles having internal degrees of freedom and the expression for the electron coefficient of inelastic energy losses is deduced. We also derive the expressions for electron vector and tensorial transport fluxes and the corresponding transport coefficients for partially ionized reactive plasma, which represent a generalization of the well-known results obtained by Devoto (1967). The results of numerical evaluation of contribution from electron inelastic collisions with neutral particles to electron transport properties are presented for a series of molecular and atomic gases.

  9. A Hamiltonian for the electron-vibrational-rotational problem in the theory of molecules

    NASA Astrophysics Data System (ADS)

    Gribov, L. A.

    2016-03-01

    On the basis of the use of the generalized (natural) coordinates for the description of electrons and nuclei and the representation of a molecule as a stable geometrical figure, where the electrons and nuclei interact by Coulomb's law, while nuclei with nuclei interact elastically, a Hamiltonian describing simultaneously the electron and vibrational states and the rotations of a molecule as a whole is proposed.

  10. An Application of Fuzzy Theory to Technical Competency Analysis for the Entry-Level Electronic Technician.

    ERIC Educational Resources Information Center

    Chang, Liang-Te; And Others

    A study was conducted to develop the electronic technical competencies of duty and task analysis by using a revised DACUM (Developing a Curriculum) method, a questionnaire survey, and a fuzzy synthesis operation. The revised DACUM process relied on inviting electronics trade professionals to analyze electronic technology for entry-level…

  11. Electrothermal oscillations and the quasilinear theory of electron enthalpy fluctuations in magnetohydrodynamic generators and magnetoplasmadynamic arc thrusters

    NASA Technical Reports Server (NTRS)

    Smith, J. M.

    1972-01-01

    Flucturations in electron density and temperature coupled through OHM's Law are studied for MHD power generator and MPD arc thruster applications. The dispersion relation based on linear theory is derived, and the two limiting cases of infinite ionization rate and frozen flow are examined. The nonlinear effects of the frozen flow case are then studied in the quasilinear limit. Equations are derived for the amplitude of the fluctuation and its effect upon Ohm's Law and the electron temperature equation. Conditions under which a steady state can exist in the presence of the fluctuation are examined, and effective transport properties are determined.

  12. Electron wavepacket dynamics in highly quasi-degenerate coupled electronic states: A theory for chemistry where the notion of adiabatic potential energy surface loses the sense

    NASA Astrophysics Data System (ADS)

    Yonehara, Takehiro; Takatsuka, Kazuo

    2012-12-01

    We develop a theory and the method of its application for chemical dynamics in systems, in which the adiabatic potential energy hyper-surfaces (PES) are densely quasi-degenerate to each other in a wide range of molecular geometry. Such adiabatic electronic states tend to couple each other through strong nonadiabatic interactions. Technically, therefore, it is often extremely hard to accurately single out the individual PES in those systems. Moreover, due to the mutual nonadiabatic couplings that may spread wide in space and due to the energy-time uncertainty relation, the notion of the isolated and well-defined potential energy surface should lose the sense. On the other hand, such dense electronic states should offer a very interesting molecular field in which chemical reactions to proceed in characteristic manners. However, to treat these systems, the standard theoretical framework of chemical reaction dynamics, which starts from the Born-Oppenheimer approximation and ends up with quantum nuclear wavepacket dynamics, is not very useful. We here explore this problem with our developed nonadiabatic electron wavepacket theory, which we call the phase-space averaging and natural branching (PSANB) method [T. Yonehara and K. Takatsuka, J. Chem. Phys. 129, 134109 (2008)], 10.1063/1.2987302, or branching-path representation, in which the packets are propagated in time along the non-Born-Oppenheimer branching paths. In this paper, after outlining the basic theory, we examine using a one-dimensional model how well the PSANB method works with such densely quasi-degenerate nonadiabatic systems. To do so, we compare the performance of PSANB with the full quantum mechanical results and those given by the fewest switches surface hopping (FSSH) method, which is known to be one of the most reliable and flexible methods to date. It turns out that the PSANB electron wavepacket approach actually yields very good results with far fewer initial sampling paths. Then we apply the

  13. Electron wavepacket dynamics in highly quasi-degenerate coupled electronic states: a theory for chemistry where the notion of adiabatic potential energy surface loses the sense.

    PubMed

    Yonehara, Takehiro; Takatsuka, Kazuo

    2012-12-14

    We develop a theory and the method of its application for chemical dynamics in systems, in which the adiabatic potential energy hyper-surfaces (PES) are densely quasi-degenerate to each other in a wide range of molecular geometry. Such adiabatic electronic states tend to couple each other through strong nonadiabatic interactions. Technically, therefore, it is often extremely hard to accurately single out the individual PES in those systems. Moreover, due to the mutual nonadiabatic couplings that may spread wide in space and due to the energy-time uncertainty relation, the notion of the isolated and well-defined potential energy surface should lose the sense. On the other hand, such dense electronic states should offer a very interesting molecular field in which chemical reactions to proceed in characteristic manners. However, to treat these systems, the standard theoretical framework of chemical reaction dynamics, which starts from the Born-Oppenheimer approximation and ends up with quantum nuclear wavepacket dynamics, is not very useful. We here explore this problem with our developed nonadiabatic electron wavepacket theory, which we call the phase-space averaging and natural branching (PSANB) method [T. Yonehara and K. Takatsuka, J. Chem. Phys. 129, 134109 (2008)], or branching-path representation, in which the packets are propagated in time along the non-Born-Oppenheimer branching paths. In this paper, after outlining the basic theory, we examine using a one-dimensional model how well the PSANB method works with such densely quasi-degenerate nonadiabatic systems. To do so, we compare the performance of PSANB with the full quantum mechanical results and those given by the fewest switches surface hopping (FSSH) method, which is known to be one of the most reliable and flexible methods to date. It turns out that the PSANB electron wavepacket approach actually yields very good results with far fewer initial sampling paths. Then we apply the electron wavepacket

  14. Many-body Green's function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

    NASA Astrophysics Data System (ADS)

    Säkkinen, Niko; Peng, Yang; Appel, Heiko; van Leeuwen, Robert

    2015-12-01

    We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.

  15. Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

    SciTech Connect

    Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang; Appel, Heiko

    2015-12-21

    We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.

  16. Autophase gyroresonance decelerator of electron beams (a gyrodecelerator) - Relativistic nonlinear theory

    NASA Astrophysics Data System (ADS)

    Zhurakhovskii, V. A.

    1987-04-01

    The feasibility of using an autophasing principle for the deceleration of electron beams and the amplification of electromagnetic waves in the gyroresonance mode is considered with reference to the design of TWTs and free-electron lasers. Profiling of the magnetostatic field induction provides for the phase constancy of the resonant force of a synchronous electron which is decelerated for a long time by an undecelerated wave together with a cloud of charged particles that pulsates around this electron. A computer analysis showed an average efficiency of 85 percent for a relativistic autophase gyrodecelerator-amplifier with an initially monovelocity electron beam.

  17. Time-dependent multiconfiguration theory for ultrafast electronic dynamics of molecules in an intense laser field: Electron correlation and energy redistribution among natural orbitals

    NASA Astrophysics Data System (ADS)

    Kato, Tsuyoshi; Kono, Hirohiko

    2009-12-01

    We propose a new definition of molecular orbital energy in order to investigate the energetics of constituent molecular orbitals in the many-electron wave function calculated based on time-dependent multiconfiguration theory. It is shown that when energies are assigned to natural orbitals by a similar manner to that used in the Hartree-Fock theory, we can quantify a correction energy to the total electronic energy that represents electron correlation, and thus we can evaluate the time-dependence of the correlation energy. Our attempt is illustrated by numerical results on the time-dependence of the spatial density of the correlation energy and the orbital energies for a H 2 molecule interacting with an intense, near-infrared laser field. We compared the energy ζj( t) supplied by the applied field with the net energy gain Δɛ(t) for respective natural orbitals ϕj( t). ϕj and found that the natural orbitals with Δɛ(t)>ζj(t) play a key role in the ionization process.

  18. Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment.

    PubMed

    Petit, L; Paudyal, D; Mudryk, Y; Gschneidner, K A; Pecharsky, V K; Lüders, M; Szotek, Z; Banerjee, R; Staunton, J B

    2015-11-13

    We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5 K kbar(-1) for GdCd confirmed by our experimental measurements of +1.6  K kbar(-1). Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. Replacing 35% of the Mg atoms with Zn removes this transition, in excellent agreement with long-standing experimental data.

  19. Nonlinear theory of a free electron laser with a helical wiggler and an axial guide magnetic field

    NASA Astrophysics Data System (ADS)

    Ginzburg, N. S.; Peskov, N. Yu.

    2013-09-01

    A 1D nonlinear theory of a free electron laser (FEL) with a helical wiggler and an axial guide magnetic field is developed based on averaged equations of the electron motion. By averaging we separated two different cases of the e-beam/rf-wave interaction. The first one corresponds to the traditional wiggler synchronism (resonance) of rf wave with the electrons moving along stationary helical trajectories. The second one corresponds to combination resonances distinguishing by excitation of oscillation of the electrons near the stationary helical trajectory. Comparative analysis of the FEL operation in different regimes has been studied under the traditional wiggler synchronism condition. It was shown that FELs operated far from cyclotron resonance (including a reversed guide field orientation) possess low sensitivity to the initial velocity spread in the driving beam resulting in high electron efficiency. In contrast, under the weak guide field (the gyrofrequency is less than the bounce frequency) of a conventional orientation, the FEL efficiency is restricted by a significant increase in the transverse velocity of the electrons during the interaction with the rf wave that results in violation of the synchronism conditions and is accompanied by electron current losses. An additional mechanism of FEL efficiency enhancement under the conventional guide field orientation in the conditions when the gyrofrequency is higher than the bounce frequency, based on the dependence of the effective mass of the oscillating electrons on their energy, was demonstrated. Results of the theoretical analysis are compared with the results of experimental studies of FEL oscillators. The specific features of energy extraction from the electron beam under condition of an abnormal Doppler effect in the case of the combination resonance are described. This regime is beneficial to increase radiation frequency keeping wiggler period and electron energies.

  20. Calculation of vibrational and electronic excited state absorption spectra of arsenic-water complexes using density functional theory

    NASA Astrophysics Data System (ADS)

    Huang, L.; Lambrakos, S. G.; Shabaev, A.; Massa, L.

    2016-05-01

    Calculations are presented of vibrational and electronic excited-state absorption spectra for As-H2O complexes using density function theory (DFT) and time-dependent density functional theory (TD-DFT). DFT and TD-DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR and UV-visible ranges. The absorption spectrum corresponding to excitation states of As-H2O complexes consisting of relatively small numbers of water molecules should be associated with response features that are intermediate between that of isolated molecules and that of a bulk system. DFT and TD-DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements and other types of theory based calculations. The DFT software GAUSSIAN was used for the calculations of excitation states presented here.

  1. Ion Bernstein instability dependence on the proton-to-electron mass ratio: Linear dispersion theory

    NASA Astrophysics Data System (ADS)

    Min, Kyungguk; Liu, Kaijun

    2016-07-01

    Fast magnetosonic waves, which have as their source ion Bernstein instabilities driven by tenuous ring-like proton velocity distributions, are frequently observed in the inner magnetosphere. One major difficulty in the simulation of these waves is that they are excited in a wide frequency range with discrete harmonic nature and require time-consuming computations. To overcome this difficulty, recent simulation studies assumed a reduced proton-to-electron mass ratio, mp/me, and a reduced light-to-Alfvén speed ratio, c/vA, to reduce the number of unstable modes and, therefore, computational costs. Although these studies argued that the physics of wave-particle interactions would essentially remain the same, detailed investigation of the effect of this reduced system on the excited waves has not been done. In this study, we investigate how the complex frequency, ω = ωr+iγ, of the ion Bernstein modes varies with mp/me for a sufficiently large c/vA (such that ωpe2/Ωe2≡(me/mp)(c/vA)2≫1) using linear dispersion theory assuming two different types of energetic proton velocity distributions, namely, ring and shell. The results show that low- and high-frequency harmonic modes respond differently to the change of mp/me. For the low harmonic modes (i.e., ωr˜Ωp), both ωr/Ωp and γ/Ωp are roughly independent of mp/me, where Ωp is the proton cyclotron frequency. For the high harmonic modes (i.e., Ωp≪ωr≲ωlh, where ωlh is the lower hybrid frequency), γ/ωlh (at fixed ωr/ωlh) stays independent of mp/me when the parallel wave number, k∥, is sufficiently large and becomes inversely proportional to (mp/me)1/4 when k∥ goes to zero. On the other hand, the frequency range of the unstable modes normalized to ωlh remains independent of mp/me, regardless of k∥.

  2. Aspects of hot Galilean field theory

    NASA Astrophysics Data System (ADS)

    Jensen, Kristan

    2015-04-01

    We reconsider general aspects of Galilean-invariant thermal field theory. Using the proposal of our companion paper, we recast non-relativistic hydrodynamics in a manifestly covariant way and couple it to a background spacetime. We examine the concomitant consequences for the thermal partition functions of Galilean theories on a time-independent, but weakly curved background. We work out both the hydrodynamics and partition functions in detail for the example of parity-violating normal fluids in two dimensions to first order in the gradient expansion, finding results that differ from those previously reported in the literature. As for relativistic field theories, the equality-type constraints imposed by the existence of an entropy current appear to be in one-to-one correspondence with those arising from the existence of a hydrostatic partition function. Along the way, we obtain a number of useful results about non-relativistic hydrodynamics, including a manifestly boost-invariant presentation thereof, simplified Ward identities, the systematics of redefinitions of the fluid variables, and the positivity of entropy production.

  3. Electron-Cloud Simulation and Theory for High-Current Heavy-Ion Beams

    SciTech Connect

    Cohen, R; Friedman, A; Lund, S; Molvik, A; Lee, E; Azevedo, T; Vay, J; Stoltz, P; Veitzer, S

    2004-07-26

    Stray electrons can arise in positive-ion accelerators for heavy ion fusion or other applications as a result of ionization of ambient gas or gas released from walls due to halo-ion impact, or as a result of secondary- electron emission. We summarize the distinguishing features of electron cloud issues in heavy-ion-fusion accelerators and a plan for developing a self-consistent simulation capability for heavy-ion beams and electron clouds. We also present results from several ingredients in this capability: (1) We calculate the electron cloud produced by electron desorption from computed beam-ion loss, which illustrates the importance of retaining ion reflection at the walls. (2) We simulate of the effect of specified electron cloud distributions on ion beam dynamics. We consider here electron distributions with axially varying density, centroid location, or radial shape, and examine both random and sinusoidally varying perturbations. We find that amplitude variations are most effective in spoiling ion beam quality, though for sinusoidal variations which match the natural ion beam centroid oscillation or breathing mode frequencies, the centroid and shape perturbations can also have significant impact. We identify an instability associated with a resonance between the beam-envelope ''breathing'' mode and the electron perturbation. We estimate its growth rate, which is moderate (compared to the reciprocal of a typical pulse duration). One conclusion from this study is that heavy-ion beams are surprisingly robust to electron clouds, compared to a priori expectations. (3) We report first results from a long-timestep algorithm for electron dynamics, which holds promise for efficient simultaneous solution of electron and ion dynamics.

  4. Modified theory of secondary electron emission from spherical particles and its effect on dust charging in complex plasma

    SciTech Connect

    Misra, Shikha; Mishra, S. K.; Sodha, M. S.

    2013-01-15

    The authors have modified Chow's theory of secondary electron emission (SEE) to take account of the fact that the path length of a primary electron in a spherical particle varies between zero to the diameter or x{sub m} the penetration depth depending on the distance of the path from the centre of the particle. Further by including this modified expression for SEE efficiency, the charging kinetics of spherical grains in a Maxwellian plasma has been developed; it is based on charge balance over dust particles and number balance of electrons and ionic species. It is seen that this effect is more pronounced for smaller particles and higher plasma temperatures. Desirable experimental work has also been discussed.

  5. Study of the molecular structure, ionization spectrum, and electronic wave function of 1,3-butadiene using electron momentum spectroscopy and benchmark Dyson orbital theories

    NASA Astrophysics Data System (ADS)

    Deleuze, M. S.; Knippenberg, S.

    2006-09-01

    The scope of the present work is to reconcile electron momentum spectroscopy with elementary thermodynamics, and refute conclusions drawn by Saha et al. in J. Chem. Phys. 123, 124315 (2005) regarding fingerprints of the gauche conformational isomer of 1,3-butadiene in electron momentum distributions that were experimentally inferred from gas phase (e,2e) measurements on this compound [M. J. Brunger et al., J. Chem. Phys. 108, 1859 (1998)]. Our analysis is based on thorough calculations of one-electron and shake-up ionization spectra employing one-particle Green's function theory along with the benchmark third-order algebraic diagrammatic construction [ADC(3)] scheme. Accurate spherically averaged electron momentum distributions are correspondingly computed from the related Dyson orbitals. The ionization spectra and Dyson orbital momentum distributions that were computed for the trans-conformer of 1,3-butadiene alone are amply sufficient to quantitatively unravel the shape of all available experimental (e,2e) electron momentum distributions. A comparison of theoretical ADC(3) spectra for the s-trans and gauche energy minima with inner- and outer-valence high-resolution photoelectron measurements employing a synchrotron radiation beam [D. M. P. Holland et al., J. Phys. B 29, 3091 (1996)] demonstrates that the gauche structure is incompatible with ionization experiments in high-vacuum conditions and at standard temperatures. On the other hand, outer-valence Green's function calculations on the s-trans energy minimum form and approaching basis set completeness provide highly quantitative insights, within ˜0.2eV accuracy, into the available experimental one-electron ionization energies. At last, analysis of the angular dependence of relative (e,2e) ionization intensities nicely confirms the presence of one rather intense π-2 π*+1 satellite at ˜13.1eV in the ionization spectrum of the s-trans conformer.

  6. Super-Galilei invariant field theories in 2+1 dimensions

    SciTech Connect

    Bergman, O.; Thorn, C.B.

    1995-12-31

    The authors extend the Galilei group of space-time transformations by gradation, construct interacting field-theoretic representations of this algebra, and show that non-relativistic Super-Chern-Simons theory is a special case. They also study the generalization to matrix valued fields, which are relevant to the formulation of superstring theory as a 1/N{sub c} expansion of a field theory. The authors find that in the matrix case, the field theory is much more restricted by the supersymmetry.

  7. A study of the runaway relativistic electron avalanche and the feedback theory using GEANT4

    NASA Astrophysics Data System (ADS)

    Broberg Skeltved, Alexander; Østgaard, Nikolai; Carlson, Brant; Gjesteland, Thomas

    2014-05-01

    This study investigate the Runaway Relativistic Electron Avalanche (RREA) and the feedback process as well as the production of Bremsstrahlung photons from Runaway Electrons (REs). These processes are important to understand the production of the intense bursts of gamma-rays known as Terrestrial Gamma-Ray Flashes (TGFs). Results are obtained from Monte Carlo (MC) simulations using the GEometry ANd Tracking 4 (GEANT4) programming toolkit. The simulations takes into account the effects of electron ionisation, electron by electron scattering (Møller scattering) as well as positron and photon interactions, in the 250 eV-100 GeV energy range. Several physics libraries or 'physics lists' are provided with GEANT4 to implement these physics processes in the simulations. We give a detailed analysis of the electron and the feedback multiplication, in particular the avalanche lengths, Λ, the energy distribution and the feedback factor, γ. We also find that our results vary significantly depending on which physics list we implement. In order to verify our results and the GEANT4 programming toolkit, we compare them to previous results from existing models. In addition we present the ratio of the production of bremsstrahlung photons to runaway electrons. From this ratio we obtain the parameter, α, which describe the electron to photon relation.

  8. Critical Issues in Electronic Media: SUNY Series in Film History and Theory.

    ERIC Educational Resources Information Center

    Penny, Simon, Ed.

    This interdisciplinary sourcebook offers critical perspectives directly related to, or arising from, the practice of electronic media art. It sketches the changing topology of culture as it enters electronic space and specifically addresses questions of art practice in that space. The volume contains 13 papers: (1) "Suck on This, Planet of Noise!"…

  9. Approximating electronically excited states with equation-of-motion linear coupled-cluster theory

    SciTech Connect

    Byrd, Jason N. Rishi, Varun; Perera, Ajith; Bartlett, Rodney J.

    2015-10-28

    A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order Møller-Plesset partitioning of the Hamiltonian is used to obtain the well known equation-of-motion many-body perturbation theory equations and two new equation-of-motion methods based on the linear coupled-cluster doubles and linear coupled-cluster singles and doubles wavefunctions. These new methods are benchmarked against very accurate theoretical and experimental spectra from 25 small organic molecules. It is found that the proposed methods have excellent agreement with canonical equation-of-motion coupled-cluster singles and doubles state for state orderings and relative excited state energies as well as acceptable quantitative agreement for absolute excitation energies compared with the best estimate theory and experimental spectra.

  10. Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

    SciTech Connect

    Demján, Tamás; Vörös, Márton; Palummo, Maurizia; Gali, Adam

    2014-08-14

    Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.

  11. Theory of spatiotemporally resolved spectroscopy for phase-separation dynamics in electron-hole systems

    NASA Astrophysics Data System (ADS)

    Ishikawa, Akira

    2013-02-01

    Phase separation such as the formation of electron-hole droplets has been observed in semiconductor electron-hole systems. In such conventional experiments, the information averaged in real space was obtained. However, in recent years, optical-near-field techniques have enabled us to acquire spatial information. In this study, I propose a theoretical formulation of spatiotemporal dynamics and spatiotemporally resolved optical response of the gas-liquid phase separation in electron-hole systems. In addition, the nature of the nonequilibrium open system is an essential point in electron-hole systems. Therefore, I investigate the effect of the finite lifetime of electron-hole pairs on phase-separation dynamics. Contribution to the Topical Issue "Excitonic Processes in Condensed Matter, Nanostructured and Molecular Materials", edited by Maria Antonietta Loi, Jasper Knoester and Paul H. M. van Loosdrecht.

  12. Towards Efficient and Accurate Description of Many-Electron Problems: Developments of Static and Time-Dependent Electronic Structure Methods

    NASA Astrophysics Data System (ADS)

    Ding, Feizhi

    Understanding electronic behavior in molecular and nano-scale systems is fundamental to the development and design of novel technologies and materials for application in a variety of scientific contexts from fundamental research to energy conversion. This dissertation aims to provide insights into this goal by developing novel methods and applications of first-principle electronic structure theory. Specifically, we will present new methods and applications of excited state multi-electron dynamics based on the real-time (RT) time-dependent Hartree-Fock (TDHF) and time-dependent density functional theory (TDDFT) formalism, and new development of the multi-configuration self-consist field theory (MCSCF) for modeling ground-state electronic structure. The RT-TDHF/TDDFT based developments and applications can be categorized into three broad and coherently integrated research areas: (1) modeling of the interaction between moleculars and external electromagnetic perturbations. In this part we will first prove both analytically and numerically the gauge invariance of the TDHF/TDDFT formalisms, then we will present a novel, efficient method for calculating molecular nonlinear optical properties, and last we will study quantum coherent plasmon in metal namowires using RT-TDDFT; (2) modeling of excited-state charge transfer in molecules. In this part, we will investigate the mechanisms of bridge-mediated electron transfer, and then we will introduce a newly developed non-equilibrium quantum/continuum embedding method for studying charge transfer dynamics in solution; (3) developments of first-principles spin-dependent many-electron dynamics. In this part, we will present an ab initio non-relativistic spin dynamics method based on the two-component generalized Hartree-Fock approach, and then we will generalized it to the two-component TDDFT framework and combine it with the Ehrenfest molecular dynamics approach for modeling the interaction between electron spins and nuclear

  13. Covariant spectator theory for the electromagnetic three-nucleon form factors: Complete impulse approximation

    SciTech Connect

    Pinto, Sérgio Alexandre; Stadler, Alfred; Gross, Franz

    2009-05-01

    We present the first calculations of the electromagnetic form factors of 3He and 3H within the framework of the Covariant Spectator Theory (CST). This first exploratory study concentrates on the sensitivity of the form factors to the strength of the scalar meson-nucleon off-shell coupling, known from previous studies to have a strong influence on the three-body binding energy. Results presented here were obtained using the complete impulse approximation (CIA), which includes contributions of relativistic origin that appear as two-body corrections in a non-relativistic framework, such as "Z-graphs," but omits other two and three-body currents. Finally, we compare our results to non-relativistic calculations augmented by relativistic corrections of O(v/c)2.

  14. Covariant spectator theory for the electromagnetic three-nucleon form factors: Complete impulse approximation

    SciTech Connect

    Alexandre Pinto, SÂ ergio; Stadler, Alfred; Gross, Franz

    2009-01-01

    We present the first calculations of the electromagnetic form factors of 3He and 3H within the framework of the Covariant Spectator Theory (CST). This first exploratory study concentrates on the sensitivity of the form factors to the strength of the scalar meson-nucleon off-shell coupling, known from previous studies to have a strong influence on the three-body binding energy. Results presented here were obtained using the complete impulse approximation (CIA), which includes contributions of relativistic origin that appear as two-body corrections in a non-relativistic framework, such as ?Z-graphs?, but omits other two and three-body currents. We compare our results to non-relativistic calculations augmented by relativistic corrections of O(v/c)2.

  15. Alfvénic oscillations of the electron distribution function: Linear theory and experimental measurements

    NASA Astrophysics Data System (ADS)

    Schroeder, J. W. R.; Skiff, F.; Howes, G. G.; Kletzing, C. A.; Carter, T. A.; Dorfman, S.

    2015-12-01

    Wave propagation can be an accurate method for determining material properties. High frequency whistler mode waves (0.7 < ω/|Ωce| < 1) in an overdense plasma (ωpe > |Ωce|) are damped primarily by Doppler-shifted electron cyclotron resonance. A kinetic description of whistler mode propagation parallel to the background magnetic field shows that damping is proportional to the parallel electron distribution function. This property enables an experimental determination of the parallel electron distribution function using a measurement of whistler mode wave absorption. The whistler mode wave absorption diagnostic uses this technique on UCLA's Large Plasma Device (LaPD) to measure the distribution of high energy electrons (5 - 10vte) with 0.1% precision. The accuracy is limited by systematic effects that need to be considered carefully. Ongoing research uses this diagnostic to investigate the effect of inertial Alfvén waves on the electron distribution function. Results presented here verify experimentally the linear effects of inertial Alfvén waves on the reduced electron distribution function, a necessary step before nonlinear physics can be tested. Ongoing experiments with the whistler mode wave absorption diagnostic are making progress toward the first direct detection of electrons nonlinearly accelerated by inertial Alfvén waves, a process believed to play an important role in auroral generation.

  16. Experiment vs. theory on electric inhibition of fast electron penetration of targets

    SciTech Connect

    Freeman, R R; Akli, K U; Batani, D; Baton, S; Hatchett, S P; Hey, D; Key, M H; King, J A; MacKinnon, A J; Norreys, P A; Snavely, R A; Stephens, R; Stoeckl, C; Town, R J; Zhang, B

    2005-06-13

    A dominant force of inhibition of fast electrons in normal density matter is due to an axially directed electrostatic field. Fast electrons leave the critical density layer and enter the solid in an assumed relativistic Maxwellian energy distribution. Within a cycle of the solid density plasma frequency, the charge separation is neutralized by a background return current density j{sub b} = en{sub b}v{sub b} equal and opposite to the fast electron current density j{sub f} = en{sub f}v{sub f} [1] where it is assumed that the fast electron number density is much less than the background number density, n{sub f} << n{sub b} [2]. This charge and current neutralization allows the forward moving fast electron current to temporarily exceed the Alfven limit by many orders of magnitude [3]. During this period the cold return current, in passing through the material resistivity, ohmically generates an electric field in opposition to the fast current. As a result, the fast electron current loses its energy to the material, via the return current, in the form of heat [4]. So, although the highly energetic electrons suffer relatively little direct collisional loss of energy (owing to the inverse relation of the Coulomb cross section to velocity), their motion is substantially damped by ohmic heating of the slower return current. The equation for the ohmically generated electric field, E, is given by Ohm's law, E = j{sub c}{eta} where {eta} is the material resistivity.

  17. Molecular control of electron and hole transfer processes: Theory and applications

    SciTech Connect

    Newton, M.D.; Cave, R.J.

    1996-02-01

    Recent decades have seen remarkable advances in microscopic understanding of electron transfer (ET) processes in widely ranging contexts, including solid-state, liquid solution, and complex biological assemblies. The primary goal of this chapter is to report recent advances in the modeling, calculation, and analysis of electronic coupling in complex molecular aggregates, thereby allowing an assessment of current progress toward the goal of molecular-level control and design. The control of electron transfer kinetics (i.e., enhancing desired processes, while inhibiting others) involves, of course, system energetics (especially activation and reorganization energies) as well as electronic coupling, which is most directly relevant only after the system has reached the appropriate point (or region) along the reaction coordinate. Nevertheless, to focus the discussion in this chapter, the authors will consider such energetics, and the associated molecular and solvent coordinates which control then, only to the extent that they bear on the analysis of the electronic coupling. In the following sections they first discuss the formulation of basic ET models, including the definition of initial and final states, the role of orbitals and 1-particle models in a many-electron context, the utility of various effective Hamiltonians, and the role of vibronic as well as purely electronic effects. With these theoretical tools in hand, they then examine very recent applications to complex molecular systems using the techniques of computational quantum chemistry, followed by detailed analysis of the numerical results. They then conclude with some comments regarding the current ``state of the art`` and remaining challenges.

  18. Alfvénic oscillations of the electron distribution function: Linear theory and experimental measurements

    SciTech Connect

    Schroeder, J. W. R. Skiff, F.; Howes, G. G.; Kletzing, C. A.; Carter, T. A.; Dorfman, S.

    2015-12-10

    Wave propagation can be an accurate method for determining material properties. High frequency whistler mode waves (0.7 < ω/|Ω{sub ce}| < 1) in an overdense plasma (ω{sub pe} > |Ω{sub ce}|) are damped primarily by Doppler-shifted electron cyclotron resonance. A kinetic description of whistler mode propagation parallel to the background magnetic field shows that damping is proportional to the parallel electron distribution function. This property enables an experimental determination of the parallel electron distribution function using a measurement of whistler mode wave absorption. The whistler mode wave absorption diagnostic uses this technique on UCLA’s Large Plasma Device (LaPD) to measure the distribution of high energy electrons (5 − 10v{sub te}) with 0.1% precision. The accuracy is limited by systematic effects that need to be considered carefully. Ongoing research uses this diagnostic to investigate the effect of inertial Alfvén waves on the electron distribution function. Results presented here verify experimentally the linear effects of inertial Alfvén waves on the reduced electron distribution function, a necessary step before nonlinear physics can be tested. Ongoing experiments with the whistler mode wave absorption diagnostic are making progress toward the first direct detection of electrons nonlinearly accelerated by inertial Alfvén waves, a process believed to play an important role in auroral generation.

  19. Electronic structure of KCa2Nb3O10 as envisaged by density functional theory and valence electron energy loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Virdi, Kulpreet Singh; Kauffmann, Yaron; Ziegler, Christian; Ganter, Pirmin; Lotsch, Bettina V.; Kaplan, Wayne D.; Blaha, Peter; Scheu, Christina

    2013-03-01

    KCa2Nb3O10 is a layered Dion-Jacobson-type perovskite important for a number of applications such as photocatalysis and as a building block for heteronanostructures. Despite this, some of its central electronic properties such as the band gap and dielectric function are not well understood. In this report we have attempted to determine the band gap and understand the electronic structure of KCa2Nb3O10 using density functional theory. Simultaneously, the band gap and loss function have been determined experimentally using valence electron energy loss spectroscopy. The theoretical results indicate that KCa2Nb3O10 is a direct band gap semiconductor with a sparse density of states close to the onset of the conduction band. The calculated band gap value of 3.1 eV is in excellent agreement with the 3.2±0.1 eV measured experimentally. The loss functions computed and experimentally determined show good agreement up to 20 eV, but the theoretical peak positions at higher energy do not agree with the experimental electron energy loss spectrum. These transitions originate from K-3p, Ca-3p, and Nb-4p semicore states and their positions are not well described by Kohn-Sham eigenvalues. After a scissors shift of transitions due to these states by about 2.5 eV to higher energies we obtain good agreement with the experimental loss function and can thus explain the origin of all the features seen in the experimental electron energy loss spectrum.

  20. Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing it in Practice

    NASA Astrophysics Data System (ADS)

    Bagayoko, Diola

    In 2014, 50 years following the introduction of density functional theory (DFT), a rigorous understanding of it was published [AIP Advances, 4, 127104 (2014)]. This understanding included necessary steps ab initio electronic structure calculations have to take if their results are to possess the full physical content of DFT. These steps guarantee the fulfillment of conditions of validity of DFT; not surprisingly, they have led to accurate descriptions of several dozens of semiconductors, from first principle, without invoking derivative discontinuity or self-interaction correction. This presentation shows the mathematically and physically rigorous understanding of the relativistic extension of DFT by Rajagopal and Callaway {Phys. Rev. B 7, 1912 (1973)]. As in the non-relativistic case, the attainment of the absolute minima of the occupied energies is a necessary condition for the corresponding current density to be that of the ground state of the system and for computational results to agree with corresponding, experimental ones. Acknowledgments:This work was funded in part by the US National Science Foundation [NSF, Award Nos. EPS-1003897, NSF (2010-2015)-RII-SUBR, and HRD-1002541], the US Department of Energy, National Nuclear Security Administration (NNSA, Award No. DE-NA0002630), LaSPACE, and LONI-SUBR.

  1. Theory for the anomalous electron transport in Hall effect thrusters. I. Insights from particle-in-cell simulations

    NASA Astrophysics Data System (ADS)

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

    2016-05-01

    Using a 1D particle-in-cell simulation with perpendicular electric, E0, and magnetic, B0, fields, and modelling the azimuthal direction (i.e., the E0 × B0 direction), we study the cross-field electron transport in Hall effect thrusters (HETs). For low plasma densities, the electron transport is found to be well described by classical electron-neutral collision theory, but at sufficiently high densities (representative of typical HETs), a strong instability is observed to significantly enhance the electron mobility, even in the absence of electron-neutral collisions. This instability is associated with correlated high-frequency (of the order of MHz) and short-wavelength (of the order of mm) fluctuations in both the electric field and the plasma density, which are shown to be the cause of the anomalous transport. Saturation of the instability is observed to occur due to a combination of ion-wave trapping in the E0 × B0 direction, and convection in the E0 direction.

  2. Hyperspherical partial-wave theory applied to electron-hydrogen-atom ionization calculation for equal-energy-sharing kinematics

    SciTech Connect

    Das, J.N.; Paul, S.; Chakrabarti, K.

    2003-04-01

    Hyperspherical partial-wave theory has been applied here in a new way in the calculation of the triple differential cross sections for the ionization of hydrogen atoms by electron impact at low energies for various equal-energy-sharing kinematic conditions. The agreement of the cross section results with the recent absolute measurements of [J. Roeder, M. Baertschy, and I. Bray, Phys. Rev. A 45, 2951 (2002)] and with the latest theoretical results of the ECS and CCC calculations [J. Roeder, M. Baertschy, and I. Bray, Phys. Rev. A (to be published)] for different kinematic conditions at 17.6 eV is very encouraging. The other calculated results, for relatively higher energies, are also generally satisfactory, particularly for large {theta}{sub ab} geometries. In view of the present results, together with the fact that it is capable of describing unequal-energy-sharing kinematics [J. N. Das, J. Phys. B 35, 1165 (2002)], it may be said that the hyperspherical partial-wave theory is quite appropriate for the description of ionization events of electron-hydrogen-type systems. It is also clear that the present approach in the implementation of the hyperspherical partial-wave theory is very appropriate.

  3. Lattice parameters and electronic structure of BeMgZnO quaternary solid solutions: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Toporkov, M.; Demchenko, D. O.; Zolnai, Z.; Volk, J.; Avrutin, V.; Morkoç, H.; Özgür, Ü.

    2016-03-01

    BexMgyZn1-x-yO semiconductor solid solutions are attractive for UV optoelectronics and electronic devices owing to their wide bandgap and capability of lattice-matching to ZnO. In this work, a combined experimental and theoretical study of lattice parameters, bandgaps, and underlying electronic properties, such as changes in band edge wavefunctions in BexMgyZn1-x-yO thin films, is carried out. Theoretical ab initio calculations predicting structural and electronic properties for the whole compositional range of materials are compared with experimental measurements from samples grown by plasma assisted molecular beam epitaxy on (0001) sapphire substrates. The measured a and c lattice parameters for the quaternary alloys BexMgyZn1-x with x = 0-0.19 and y = 0-0.52 are within 1%-2% of those calculated using generalized gradient approximation to the density functional theory. Additionally, composition independent ternary BeZnO and MgZnO bowing parameters were determined for a and c lattice parameters and the bandgap. The electronic properties were calculated using exchange tuned Heyd-Scuseria-Ernzerhof hybrid functional. The measured optical bandgaps of the quaternary alloys are in good agreement with those predicted by the theory. Strong localization of band edge wavefunctions near oxygen atoms for BeMgZnO alloy in comparison to the bulk ZnO is consistent with large Be-related bandgap bowing of BeZnO and BeMgZnO (6.94 eV). The results in aggregate show that precise control over lattice parameters by tuning the quaternary composition would allow strain control in BexMgyZn1-x-yO/ZnO heterostructures with possibility to achieve both compressive and tensile strain, where the latter supports formation of two-dimensional electron gas at the interface.

  4. Spin noise of electrons and holes in (In,Ga)As quantum dots: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Glasenapp, Ph.; Smirnov, D. S.; Greilich, A.; Hackmann, J.; Glazov, M. M.; Anders, F. B.; Bayer, M.

    2016-05-01

    The spin fluctuations of electron and hole doped self-assembled quantum dot ensembles are measured optically in the low-intensity limit of a probe laser for absence and presence of longitudinal or transverse magnetic fields. The experimental results are modeled by two complementary approaches based either on a semiclassical or quantum mechanical description. This allows us to characterize the hyperfine interaction of electron and hole spins with the surrounding bath of nuclei on time scales covering several orders of magnitude. Our results demonstrate (i) the intrinsic precession of the electron spin fluctuations around the effective Overhauser field caused by the host lattice nuclear spins, (ii) the comparably long time scales for electron and hole spin decoherence, as well as (iii) the dramatic enhancement of the spin lifetimes induced by a longitudinal magnetic field due to the decoupling of nuclear and charge carrier spins.

  5. Segmentation of electron tomographic data sets using fuzzy set theory principles.

    PubMed

    Garduño, Edgar; Wong-Barnum, Mona; Volkmann, Niels; Ellisman, Mark H

    2008-06-01

    In electron tomography the reconstructed density function is typically corrupted by noise and artifacts. Under those conditions, separating the meaningful regions of the reconstructed density function is not trivial. Despite development efforts that specifically target electron tomography manual segmentation continues to be the preferred method. Based on previous good experiences using a segmentation based on fuzzy logic principles (fuzzy segmentation) where the reconstructed density functions also have low signal-to-noise ratio, we applied it to electron tomographic reconstructions. We demonstrate the usefulness of the fuzzy segmentation algorithm evaluating it within the limits of segmenting electron tomograms of selectively stained, plastic embedded spiny dendrites. The results produced by the fuzzy segmentation algorithm within the framework presented are encouraging. PMID:18358741

  6. Scanning electron acoustic microscopy of residual stresses in ceramics: Theory and experiment

    NASA Technical Reports Server (NTRS)

    Cantrell, John H.; Qian, Menglu

    1992-01-01

    Several reviews have highlighted a number of applications of scanning electron acoustic microscopy (SEAM) to metals and semiconductors which show that SEAM can provide new information on surface and near-surface features of such materials, but there have been few studies attempting to determine the capabilities of SEAM for characterizing ceramic materials. We have recently observed image contrast in SEAM from residual stress fields induced in brittle materials by Vickers indentations that is strongly dependent on the electron beam chopping frequency. We have also recently developed a three-dimensional mathematical model of signal generation and contrast in SEAM, appropriate to the brittle materials studied, that we use as a starting point in this paper for modeling the effect of residual stress fields on the generated electron acoustic signal. The influence of the electron beam chopping frequency is also considered under restrictive assumptions.

  7. Segmentation of Electron Tomographic Data Sets Using Fuzzy Set Theory Principles

    PubMed Central

    Edgar, Garduño; Wong-Barnum, Mona; Volkmann, Niels; Ellisman, Mark H.

    2008-01-01

    In electron tomography the reconstructed density function is typically corrupted by noise and artifacts. Under those conditions, separating the meaningful regions of the reconstructed density function is not trivial. Despite development efforts that specifically target electron tomography manual segmentation continues to be the preferred method. Based on previous good experiences using a segmentation based on fuzzy logic principles (fuzzy segmentation) where the reconstructed density functions also have low signal-to-noise ratio, we applied it to electron tomographic reconstructions. We demonstrate the usefulness of the fuzzy segmentation algorithm evaluating it within the limits of segmenting electron tomograms of selectively stained, plastic embedded spiny dendrites. The results produced by the fuzzy segmentation algorithm within the framework presented are encouraging. PMID:18358741

  8. Rethinking first-principles electron transport theories with projection operators: the problems caused by partitioning the basis set.

    PubMed

    Reuter, Matthew G; Harrison, Robert J

    2013-09-21

    We revisit the derivation of electron transport theories with a focus on the projection operators chosen to partition the system. The prevailing choice of assigning each computational basis function to a region causes two problems. First, this choice generally results in oblique projection operators, which are non-Hermitian and violate implicit assumptions in the derivation. Second, these operators are defined with the physically insignificant basis set and, as such, preclude a well-defined basis set limit. We thus advocate for the selection of physically motivated, orthogonal projection operators (which are Hermitian) and present an operator-based derivation of electron transport theories. Unlike the conventional, matrix-based approaches, this derivation requires no knowledge of the computational basis set. In this process, we also find that common transport formalisms for nonorthogonal basis sets improperly decouple the exterior regions, leading to a short circuit through the system. We finally discuss the implications of these results for first-principles calculations of electron transport.

  9. Application of Momentum Transfer Theory for Ion and Electron Transport in Pure Gases and in Gas Mixtures

    SciTech Connect

    Jovanovic, J.V.; Vrhovac, S. B.

    2004-12-01

    In this paper we have presented two applications of Momentum Transfer Theory (MTT), which were both aimed at obtaining reliable data for modeling of non-equilibrium plasma. Transport properties of ion swarms in presence of Resonant Charge Transfer (RCT) collisions are studied using Momentum Transfer Theory (MTT). Using the developed MTT we tested a previously available anisotropic set of cross-sections for Ar++Ar collisions bay making the comparisons with the available data for the transverse diffusion coefficient. We also developed an anisotropic set of Ne++Ne integral cross-sections based on the available data for mobility, longitudinal and transverse diffusion. Anisotropic sets of cross-sections are needed for Monte Carlo simulations of ion transport and plasma models. Application of Blanc's Law for drift velocities of electrons and ions in gas mixtures at arbitrary reduced electric field strengths E/n0 was studied theoretically and by numerical examples. Corrections for Blanc's Law that include effects of inelastic collisions were derived. In addition we have derived the common mean energy procedure that was proposed by Chiflikian in a general case both for ions and electrons. Both corrected common E/n0 and common mean energy procedures provide excellent results even for electrons at moderate E/n0 where application of Blanc's Law was regarded as impossible. In mixtures of two gases that have negative differential conductivity (NDC) even when neither of the two pure gases show NDC the Blanc's Law procedure was able to give excellent predictions.

  10. Electron-ion energy partition when a charged particle slows in a plasma: theory.

    PubMed

    Brown, Lowell S; Preston, Dean L; Singleton, Robert L

    2012-07-01

    The preceding paper [Brown, Preston, and Singleton Jr., Phys. Rev. E 86, 016406 (2012)] presented precise results for the partition of the initial energy E(0) of a fast particle into the ions and electrons--E(I)/E(0) and E(e)/E(0)--when the fast particle slows in a plasma whose ion and electron temperatures may differ. As emphasized in that paper, this is an important problem because nuclear fusion reactions, such as those that occur in an inertial confinement fusion capsule, involve ion temperatures that run away from the electron temperatures. As also noted in the preceding paper, a precise evaluation entails the use of a well-defined Fokker-Planck equation for the phase-space evolution of initially fast projectile particles. When the plasma has differing ion and electron temperatures, the projectiles must slow into a "schizophrenic" final ensemble of particles that has neither the electron nor the ion temperature. This is not a simple Maxwell-Boltzmann distribution since the electrons are not in thermal equilibrium with the ions. Thus, detailed calculations are required for the solution of the problem. These we provide here for a weakly to moderately coupled plasma. The Fokker-Planck equation holds to first subleading order in the dimensionless plasma coupling constant, which translates to computing to order n ln n (leading) and n (subleading) in the plasma density n. The energy partitions for a background plasma in thermal equilibrium have been previously computed, but the order n terms have not been calculated, only estimated. The "schizophrenic" final ensemble of slowed particles gives a new mechanism to bring the electron and ion temperatures together. The rate at which this new mechanism brings the electrons and ions in the plasma into thermal equilibrium will be computed. PMID:23005550

  11. Electronic structure of the organic semiconductor copper phthalocyanine: experiment and theory.

    PubMed

    Aristov, V Yu; Molodtsova, O V; Maslyuk, V V; Vyalikh, D V; Zhilin, V M; Ossipyan, Yu A; Bredow, T; Mertig, I; Knupfer, M

    2008-01-21

    The electronic structure of the organic semiconductor copper-phthalocyanine (CuPc) has been determined by a combination of conventional and resonant photoemission, near-edge x-ray absorption, as well as by the first-principles calculations. The experimentally obtained electronic valence band structure of CuPc is in very good agreement with the calculated density of states results, allowing the derivation of detailed site specific information.

  12. Macroparticle Theory of a Standing Wave Free-Electron Laser Two-Beam Accelerator

    SciTech Connect

    Takayama, K.; Govil, R.; Sessler, Andrew M.

    1992-02-01

    Free-electron laser operation is formulated using a macroparticle approach based on a universal gain equation. Microwave excitation in a single cavity is derived analytically and is given in the form of analytic recursion equations for a multicavity system driven by a sequence of electron bunches. Qualitative and quantitative insights into the basic excitation and saturation mechanisms are provided. Stability analysis on a test particle moving around a macroparticle shows the importance of precise control of bunch spacing.

  13. Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

    SciTech Connect

    Svane, A.; Trygg, J.; Johansson, B.; Eriksson, O. |

    1997-09-01

    Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}

  14. Interaction of electrons with cisplatin and the subsequent effect on DNA damage: a density functional theory study.

    PubMed

    Chen, Hsing-Yin; Chen, Hui-Fen; Kao, Chai-Lin; Yang, Po-Yu; Hsu, Sodio C N

    2014-09-28

    Cisplatin, Pt(NH3)2Cl2, is a leading chemotherapeutic agent that has been widely used for various cancers. Recent experiments show that combining cisplatin and electron sources can dramatically enhance DNA damage and the cell-killing rate and, therefore, is a promising way to overcome the side effects and the resistance of cisplatin. However, the molecular mechanisms underlying this phenomenon are not clear yet. By using density functional theory calculations, we confirm that cisplatin can efficiently capture the prehydrated electrons and then undergo dissociation. The first electron attachment triggers a spontaneous departure of the chloride ion, forming a T-shaped [Pt(NH3)2Cl]˙ neutral radical, whereas the second electron attachment leads to a spontaneous departure of ammine, forming a linear [Pt(NH3)Cl](-) anion. We further recognize that the one-electron reduced product [Pt(NH3)2Cl]˙ is extremely harmful to DNA. It can abstract hydrogen atoms from the C-H bonds of the ribose moiety and the methyl group of thymine, which in turn leads to DNA strand breaks and cross-link lesions. The activation energies of these hydrogen abstraction reactions are relatively small compared to the hydrolysis of cisplatin, a prerequisite step in the normal mechanism of action of cisplatin. These results rationalize the improved cytotoxicity of cisplatin by supplying electrons. Although the biological effects of the two-electron reduced product [Pt(NH3)Cl](-) are not clear at this stage, our calculations indicate that it might be protonated by the surrounding water.

  15. Using the electron localization function to correct for confinement physics in semi-local density functional theory

    SciTech Connect

    Hao, Feng Mattsson, Ann E.; Armiento, Rickard

    2014-05-14

    We have previously proposed that further improved functionals for density functional theory can be constructed based on the Armiento-Mattsson subsystem functional scheme if, in addition to the uniform electron gas and surface models used in the Armiento-Mattsson 2005 functional, a model for the strongly confined electron gas is also added. However, of central importance for this scheme is an index that identifies regions in space where the correction provided by the confined electron gas should be applied. The electron localization function (ELF) is a well-known indicator of strongly localized electrons. We use a model of a confined electron gas based on the harmonic oscillator to show that regions with high ELF directly coincide with regions where common exchange energy functionals have large errors. This suggests that the harmonic oscillator model together with an index based on the ELF provides the crucial ingredients for future improved semi-local functionals. For a practical illustration of how the proposed scheme is intended to work for a physical system we discuss monoclinic cupric oxide, CuO. A thorough discussion of this system leads us to promote the cell geometry of CuO as a useful benchmark for future semi-local functionals. Very high ELF values are found in a shell around the O ions, and take its maximum value along the Cu–O directions. An estimate of the exchange functional error from the effect of electron confinement in these regions suggests a magnitude and sign that could account for the error in cell geometry.

  16. Preparation, theory, and biological applications of highly luminescent cadmium selenide/zinc sulfide quantum dots in optical and electron microscopy

    NASA Astrophysics Data System (ADS)

    Bouwer, James Christopher

    This dissertation describes the preparation, theory, and applications of ZnS overcoated CdSe (core) quantum dots for applications as fluorescent probes in optical microscopy and as electron energy loss spectroscopy (EELS) probes in electron microscopy, with applications to the biological sciences. The dissertation begins with a brief overview of quantum dots and their history. Next, a brief overview of the necessary semiconductor theory is discussed including the origin of the band gap, the origin of holes, the concepts of phonons, and trap states. Then, the role of the confinement potential in the quantum dot fluorescent spectrum is discussed in the context of the 3-dimensional spherical well. Included in this discussion is the role of excitonic electron-hole bound states. To provide a complete document useful to anyone who wishes to continue work along these lines, included is a methods section which describes the complete process of synthesis of the CdSe cores, overcoating the cores with ZnS, size selection of nanocrystals, water solubilization, and protein conjugation. The methods used in live cell labeling are included as well. In the section that follows, a discussion of the mathematical methods of image correlation spectroscopy (ICS) for extracting dynamic constants such as flow rates and diffusion constants from time lapse optical image data is discussed in the context of quantum dot fluorescent probes. Dynamic constants were obtained using live NIH3T3 mouse fibroblast cells labeled with IgG-anti-EGF conjugated quantum dots. These same cells were then fixed, imbedded in resin, sectioned to 100nm thick sections and imaged under the electron microscope. The electron dense cadmium selinide provides the contrast necessary to perform direct imaging of EGF receptor sites. In order to improve the data and move toward multi-channel imaging in the electron microscope, EELS spectroscopy and elemental mapping of quantum dots was performed. The theory along with a

  17. Conceptual objections to the Bohr atomic theory — do electrons have a "free will" ?

    NASA Astrophysics Data System (ADS)

    Kragh, Helge

    2011-11-01

    The atomic model introduced by Bohr in 1913 dominated the development of the old quantum theory. Its main features, such as the radiationless stationary states and the discontinuous quantum jumps between the states, were hard to swallow for contemporary physicists. While acknowledging the empirical power of the theory, many scientists criticized its foundation or looked for ways to reconcile it with classical physics. Among the chief critics were A. Crehore, J.J. Thomson, E. Gehrcke and J. Stark. This paper examines from a historical perspective the conceptual objections to Bohr's atom, in particular the stationary states (where electrodynamics was annulled by fiat) and the mysterious, apparently teleological quantum jumps. Although few of the critics played a constructive role in the development of the old quantum theory, a history neglecting their presence would be incomplete and distorted.

  18. How localized is ``local?'' Efficiency vs. accuracy of O(N) domain decomposition in local orbital based all-electron electronic structure theory

    NASA Astrophysics Data System (ADS)

    Havu, Vile; Blum, Volker; Scheffler, Matthias

    2007-03-01

    Numeric atom-centered local orbitals (NAO) are efficient basis sets for all-electron electronic structure theory. The locality of NAO's can be exploited to render (in principle) all operations of the self-consistency cycle O(N). This is straightforward for 3D integrals using domain decomposition into spatially close subsets of integration points, enabling critical computational savings that are effective from ˜tens of atoms (no significant overhead for smaller systems) and make large systems (100s of atoms) computationally feasible. Using a new all-electron NAO-based code,^1 we investigate the quantitative impact of exploiting this locality on two distinct classes of systems: Large light-element molecules [Alanine-based polypeptide chains (Ala)n], and compact transition metal clusters. Strict NAO locality is achieved by imposing a cutoff potential with an onset radius rc, and exploited by appropriately shaped integration domains (subsets of integration points). Conventional tight rc<= 3å have no measurable accuracy impact in (Ala)n, but introduce inaccuracies of 20-30 meV/atom in Cun. The domain shape impacts the computational effort by only 10-20 % for reasonable rc. ^1 V. Blum, R. Gehrke, P. Havu, V. Havu, M. Scheffler, The FHI Ab Initio Molecular Simulations (aims) Project, Fritz-Haber-Institut, Berlin (2006).

  19. Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

    SciTech Connect

    Kowalczyk, T.; Yost, S. R.; Van Voorhis, T.

    2010-01-01

    This paper assesses the accuracy of the ΔSCF method for computing low-lying HOMO→LUMO transitions in organic dye molecules. For a test set of vertical excitation energies of 16 chromophores, surprisingly similar accuracy is observed for time-dependent density functional theory and for ΔSCF density functional theory. In light of this performance, we reconsider the ad hoc ΔSCF prescription and demonstrate that it formally obtains the exact stationary density within the adiabatic approximation, partially justifying its use. The relative merits and future prospects of ΔSCF for simulating individual excited states are discussed.

  20. Weak turbulence theory of collisionless trapped electron driven drift instability in tokamaks

    SciTech Connect

    Hahm, T.S.; Tang, W.M.

    1990-10-01

    The toroidal collisionless trapped electron modes are analyzed in the weak turbulence regime treating both ions and trapped electrons nonlinearly in the presence of ion and electron temperature gradients. The spectral intensity of the density fluctuations in the nonlinearly saturated state is analytically obtained from the steady state solution of the wave-kinetic equation. Distant nonlinear interactions between low-k{sub {theta}} and high-k{sub {theta}} modes of similar frequencies via trapped electron scattering (the resonance between the beat wave and the trapped electron precession drift frequencies) suppress the low-k{sub {theta}} (k{sub {theta}}{rho}{sub s} {much lt} (L{sub n}/R){sup 1/2}) modes while close interactions via ion Compton scattering (nonlinear ion Landau damping) produce a monotonically decreasing spectrum from k{sub {theta}}{rho}{sub s} {congruent} (L{sub n}/R){sup 1/2} to k{sub {theta}}{rho}{sub s} {congruent} 1 according to an approximate power law k{sub {theta}}{sup {minus}3}. Various fluctuation amplitudes at saturation and the fluctuation-induced anomalous particle and heat fluxes are found to be smaller than the mixing length estimates. The plasma confinement is predicted to improve with higher T{sub i}/T{sub e}, more peaked density profile, larger aspect ratio, and higher plasma current. Also, a significant dependence of transport on the electron temperature gradient is found which could contribute to the rigidity of the electron temperature profile often experimentally observed.

  1. Closure and transport theory for high-collisionality electron-ion plasmas

    NASA Astrophysics Data System (ADS)

    Ji, Jeong-Young; Held, Eric D.

    2013-04-01

    Systems of algebraic equations for a high-collisionality electron-ion plasma are constructed from the general moment equations with linearized collision operators [J.-Y. Ji and E. D. Held, Phys. Plasmas 13, 102103 (2006) and J.-Y. Ji and E. D. Held, Phys. Plasmas 15, 102101 (2008)]. A systematic geometric method is invented and applied to solve the system of equations to find closure and transport relations. It is known that some closure coefficients of Braginskii [S. I. Braginskii, Reviews of Plasma Physics (Consultants Bureau, New York, 1965), Vol. 1] are in error up to 65% for some finite values of x (cyclotron frequency × electron-ion collision time) and have significant error in the large-x limit [E. M. Epperlein and M. G. Haines, Phys. Fluids 29, 1029 (1986)]. In this work, fitting formulas for electron coefficients are obtained from the 160 moment (Laguerre polynomial) solution, which converges with increasing moments for x ≤100 and from the asymptotic solution for large x-values. The new fitting formulas are practically exact (less than 1% error) for arbitrary x and Z (the ion charge number, checked up to Z = 100). The ion coefficients for equal electron and ion temperatures are moderately modified by including the ion-electron collision operator. When the ion temperature is higher than the electron temperature, the ion-electron collision and the temperature change terms in the moment equations must be kept. The ion coefficient formulas from 3 moment (Laguerre polynomial) calculations, precise to less than 0.4% error from the convergent values, are explicitly written.

  2. Theory of the nonlinear Rashba-Edelstein effect: The clean electron gas limit

    NASA Astrophysics Data System (ADS)

    Vignale, Giovanni; Tokatly, I. V.

    2016-01-01

    It is well known that a current driven through a two-dimensional electron gas with Rashba spin-orbit coupling induces a spin polarization in the perpendicular direction (Edelstein effect). This phenomenon has been extensively studied in the linear response regime, i.e., when the average drift velocity of the electrons is a small fraction of the Fermi velocity. Here we investigate the phenomenon in the nonlinear regime, meaning that the average drift velocity is comparable to or exceeds the Fermi velocity. This regime is realized when the electric field is very large or when electron-impurity scattering is very weak. We consider the limiting case of a two-dimensional noninteracting electron gas with no impurities. In this case, the quantum kinetic equation for the density matrix is exactly and analytically solvable, reducing to a problem of spin dynamics for "unpaired" electrons near the Fermi surface. The crucial parameter is γ =e E Ls/EF , where E is the electric field, e is the absolute value of the electron charge, EF is the Fermi energy, and Ls=ℏ /(2 m α ) is the spin-precession length in the Rashba spin-orbit field with coupling strength α . If γ ≪1 , the evolution of the spin is adiabatic, resulting in a spin polarization that grows monotonically in time and eventually saturates at the maximum value n (α /vF) , where n is the electron density and vF is the Fermi velocity. If γ ≫1 the evolution of the spin becomes strongly nonadiabatic and the spin polarization is progressively reduced and eventually suppressed for γ →∞ . We also predict an inverse nonlinear Edelstein effect, in which an electric current is driven by a magnetic field that grows linearly in time. The "conductivities" for the direct and the inverse effects satisfy generalized Onsager reciprocity relations, which reduce to the standard ones in the linear response regime.

  3. Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations.

    PubMed

    Su, Neil Qiang; Xu, Xin

    2016-05-10

    Recently, we have developed an integration approach for the calculations of ionization potentials (IPs) and electron affinities (EAs) of molecular systems at the level of second-order Møller-Plesset (MP2) (Su, N. Q.; Xu, X. J. Chem. Theory Comput. 11, 4677, 2015), where the full MP2 energy gradient with respect to the orbital occupation numbers was derived but only at integer occupations. The theory is completed here to cover the fractional occupation systems, such that Slater's transition state concept can be used to have accurate predictions of IPs and EAs. Antisymmetrized Goldstone diagrams have been employed for interpretations and better understanding of the derived equations, where two additional rules were introduced in the present work specifically for hole or particle lines with fractional occupation numbers.

  4. Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations.

    PubMed

    Su, Neil Qiang; Xu, Xin

    2016-05-10

    Recently, we have developed an integration approach for the calculations of ionization potentials (IPs) and electron affinities (EAs) of molecular systems at the level of second-order Møller-Plesset (MP2) (Su, N. Q.; Xu, X. J. Chem. Theory Comput. 11, 4677, 2015), where the full MP2 energy gradient with respect to the orbital occupation numbers was derived but only at integer occupations. The theory is completed here to cover the fractional occupation systems, such that Slater's transition state concept can be used to have accurate predictions of IPs and EAs. Antisymmetrized Goldstone diagrams have been employed for interpretations and better understanding of the derived equations, where two additional rules were introduced in the present work specifically for hole or particle lines with fractional occupation numbers. PMID:27010405

  5. The energy spectrum of scattered particles in the K-shell ionization of medium heavy atoms by relativistic electrons and positrons with exchange effects

    NASA Astrophysics Data System (ADS)

    Dhar, S.

    2008-08-01

    The energy spectrum of scattered particles in the K-shell ionization of medium to heavy atoms by relativistic electrons and positrons with exchange effects has been calculated for various kinematic conditions. In this calculation, the final state is described by a non-relativistic multiple-scattering wavefunction of Das and Seal (1993a Phys. Rev. A 47 2978; 1998 J. Phys. B: At. Mol. Opt. Phys. 31 2355) multiplied by suitable spinors. Exchange effects in the atomic K-shell ionization of 47Ag atoms by relativistic electrons show better agreement with the available experimental data. The peaks are very similar to those observed in the relativistic K-shell ionization of 47Ag atoms by electrons at 500 keV energy (Schule and Nakel 1982 J. Phys. B: At. Mol. Phys. 15 L639). Some other theoretical computational results are also presented here for comparison. Experimental verification of the present results for higher incident energies and other theoretical calculations by similar wavefunction theories will be interesting.

  6. Comparisons of experiment with cellulose models based on electronic structure and empirical force field theories

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Studies of cellobiose conformations with HF/6-31G* and B3LYP/6-31+G*quantum theory [1] gave a reference for studies with the much faster empirical methods such as MM3, MM4, CHARMM and AMBER. The quantum studies also enable a substantial reduction in the number of exo-cyclic group orientations that...

  7. Band Theory for the Electronic and Magnetic Properties of VO2 Phases

    NASA Astrophysics Data System (ADS)

    Shen, Xiao; Xu, Sheng; Hallman, Kent; Haglund, Richard; Pantelides, Sokrates

    VO2 is widely studied for the insulator-metal transition between the monoclinic M1 (insulator) and rutile R (metal) phases. Recent experiments show that in addition to the M1 and R phases, VO2 has a rich phase diagram including a recently identified metallic monoclinic phase, making the material particularly intriguing. The origin of the band gap in the insulating phase of VO2 has been a subject of debate. It was suggested that the insulating phase cannot be described by band theory and thus strong correlations must be invoked. However, recent band calculations using density functional theory (DFT) with a hybrid functional and standard pseudopotentials correctly obtains a band gap for the M1 insulating phase. Subsequent calculations, however, found that the magnetic properties of VO2 phases are not correctly described by such calculations. Here we present DFT calculations using a tuned hybrid functional and hard pseudopotentials that reproduce both the band gaps and the magnetic properties of the known VO2 phases. Thus, it is appropriate to use band theory to describe VO2 phases without invoking strong correlations. Furthermore, using the band theory treatment, we identify a candidate for the metallic monoclinic phase. Doe DE-FG02-09ER46554, NSF EECS-1509740.

  8. Small signal theory of an E×B drifting electron laser

    NASA Astrophysics Data System (ADS)

    Riyopoulos, Spilios

    1997-02-01

    The concept of the drifting electron laser (DEL), powered by a relativistic beam of E×B drifting electrons in crossed electric and magnetic fields, is introduced. The wiggling motion is generated by adding a periodic modulation in either E or B. In contrast to free electron lasers (FELs) converting kinetic energy and momentum into radiation, the emitted radiation energy and momentum in a DEL come respectively from the change in the electrostatic energy eE0 δX and vector potential eB0 δX of the electron, δX being the quantum recoil of the guiding center (GC) location perpendicular to the drift direction. The difference between stimulated emission and absorption responsible for the gain is provided by the transverse gradient of the wiggler strength, and the gain curve is symmetric relative to the frequency detuning δω. Since the drift velocity and the resonance condition are energy independent, one avoids the low efficiency limits placed on FELs from energy detuning and thermal spreads. Beam energy spreads turn into spreads in the GC location, reducing the gain sensitivity to the beam quality. Saturation in a DEL occurs via the off-axis walk of the emitting electrons. Overlap between the beam and the radiation is maintained by a small tilt of the resonator axis relative to the E×B drift direction.

  9. Nonlinear theory of a high efficiency E × B drifting electron laser

    NASA Astrophysics Data System (ADS)

    Riyopoulos, Spilios

    1996-10-01

    In a drifting electron laser (DEL), powered by a relativistic beam of E×B drifting electrons in crossed, spatially modulated electric and magnetic fields, the emitted radiation energy and momentum come, respectively, from the change in the electrostatic energy eE0δX and vector potential eB0δX of the electron, δX being the recoil of the guiding center location perpendicular to the drift direction. Since the average drift velocity and the resonance condition are energy-independent one avoids the low efficiency limit η≤1/2Nw placed on free electron lasers (FELs) from energy detuning; in particular there is no inverse relation between per-pass gain and efficiency. In the large radiation amplitude and spot size limit it is shown that the trapped particles do not ``turn around the bucket'' but keep converting potential energy to radiation until they exit the interaction space, yielding typical DEL efficiency 30%-40% independent of the wiggler length. In addition DELs exhibit much higher tolerance to thermal beam spreads than FELs. In the case of small radiation spot size, gain saturation via the off-axis walk of the emitting electrons is avoided and overlap between the beam and the radiation is maintained by a small tilt of the resonator axis relative to the E×B drift direction.

  10. Theory of ultrafast photoinduced electron transfer from a bulk semiconductor to a quantum dot

    SciTech Connect

    Rasmussen, Andrew M. Ramakrishna, S.; Weiss, Emily A.; Seideman, Tamar

    2014-04-14

    This paper describes analytical and numerical results from a model Hamiltonian method applied to electron transfer (ET) from a quasicontinuum (QC) of states to a set of discrete states, with and without a mediating bridge. Analysis of the factors that determine ET dynamics yields guidelines for achieving high-yield electron transfer in these systems, desired for instance for applications in heterogeneous catalysis. These include the choice of parameters of the laser pulse that excites the initial state into a continuum electronic wavepacket and the design of the coupling between the bridge molecule and the donor and acceptor. The vibrational mode on a bridging molecule between donor and acceptor has an influence on the yield of electron transfer via Franck-Condon factors, even in cases where excited vibrational states are only transiently populated. Laser-induced coherence of the initial state as well as energetic overlap is crucial in determining the ET yield from a QC to a discrete state, whereas the ET time is influenced by competing factors from the coupling strength and the coherence properties of the electronic wavepacket.

  11. Statistical theory of relaxation of high-energy electrons in quantum Hall edge states

    NASA Astrophysics Data System (ADS)

    Lunde, Anders Mathias; Nigg, Simon E.

    2016-07-01

    We investigate theoretically the energy exchange between the electrons of two copropagating, out-of-equilibrium edge states with opposite spin polarization in the integer quantum Hall regime. A quantum dot tunnel coupled to one of the edge states locally injects electrons at high energy. Thereby a narrow peak in the energy distribution is created at high energy above the Fermi level. A second downstream quantum dot performs an energy-resolved measurement of the electronic distribution function. By varying the distance between the two dots, we are able to follow every step of the energy exchange and relaxation between the edge states, even analytically under certain conditions. In the absence of translational invariance along the edge, e.g., due to the presence of disorder, energy can be exchanged by non-momentum-conserving two-particle collisions. For weakly broken translational invariance, we show that the relaxation is described by coupled Fokker-Planck equations. From these we find that relaxation of the injected electrons can be understood statistically as a generalized drift-diffusion process in energy space for which we determine the drift velocity and the dynamical diffusion parameter. Finally, we provide a physically appealing picture in terms of individual edge-state heating as a result of the relaxation of the injected electrons.

  12. Quasi-linear theory of electron density and temperature fluctuations with application to MHD generators and MPD arc thrusters

    NASA Technical Reports Server (NTRS)

    Smith, M.

    1972-01-01

    Fluctuations in electron density and temperature coupled through Ohm's law are studied for an ionizable medium. The nonlinear effects are considered in the limit of a third order quasi-linear treatment. Equations are derived for the amplitude of the fluctuation. Conditions under which a steady state can exist in the presence of the fluctuation are examined and effective transport properties are determined. A comparison is made to previously considered second order theory. The effect of third order terms indicates the possibility of fluctuations existing in regions predicted stable by previous analysis.

  13. Quasi-linear theory of electron density and temperature fluctuations with application to MHD generators and MPD arc thrusters.

    NASA Technical Reports Server (NTRS)

    Smith, J. M.

    1972-01-01

    Fluctuations in electron density and temperature coupled through Ohm's law are studied for an ionizable medium. The nonlinear effects are considered in the limit of a third order quasi-linear treatment. Equations are derived for the amplitude of the fluctuation. Conditions under which a steady state can exist in the presence of the fluctuation are examined and effective transport properties are determined. A comparison is made to previously considered second order theory. The effect of third order terms indicates the possibility of fluctuations existing in regions predicted stable by previous analysis.

  14. Time-Dependent Multiconfiguration Theory and Its Application to Ultrafast Electronic Dynamics of Molecules in an Intense Laser Field

    NASA Astrophysics Data System (ADS)

    Kato, T.; Oyamada, T.; Kono, H.; Koseki, S.

    We outlined a time-dependent multiconfiguration theory todescribe electronic dynamics of molecules, where the many-electron wave function at time t, Φ(t), is expanded in terms of different electron configurations Φ_I(t) composed of time-dependent one-electron orbitals (spin-orbitals) as Φ(t) = sum_I C_I(t) Φ_I(t). The equations of motion (EOMs) for spin-orbitals in coordinate representation are derived together with the EOMs for configuration interaction coefficients C_I(t). As an example of application to molecules, we presented the results of investigation of the ionization dynamics of H_2 interacting with a near-infrared intense laser filed. By extending the concept of Hartree-Fock orbital energy to multiconfiguration theory, we newly introduced the ``molecular orbital energies" of natural spin-orbitals (NSOs) { j } of a many-electron system and defined the orbital potentials bar{ɛ}_j (t) and correlation energies V^c_j(t) of NSOs. The total energy E(t) is decomposed into individual components as E(t) = sum_j ω_j(t) bar{ɛ}_j (t) as in thermodynamics, where ω_j(t) are the occupation numbers of { j }. We proved that this type of partition of the total energy is interpreted as the time-dependent chemical potential for the two-electron system. The newly defined correlation energy V^c_j(t) associated with the {j}th NSO, involved in bar{ɛ}_j (t), reflects dynamical electron correlations on the attosecond timescale. We also compared the energy ζ_j(t) directly supplied by the applied field with the net energy gain Δbar{{ɛ}}_j(t) for respective natural orbitals. The responses of natural orbitals can be classified into three: Δbar{{ɛ}}_j(t) = ζ_j(t) (spectator orbital); Δbar{{ɛ}}_j(t) < ζ_j(t) (energy donor orbital); and Δbar{{ɛ}}_j(t) > ζ_j(t) (energy acceptor orbital). We found that ionization of H_2 most efficiently occurs from a time-developing energy acceptor NSO 2σ_g for the case of the present applied field. We concluded that energy acceptor

  15. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    NASA Astrophysics Data System (ADS)

    Borges, P. D.; Scolfaro, L.

    2014-12-01

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  16. Electronic states and wavefunctions of diatomic donor molecular ions in silicon: multi-valley envelope function theory.

    PubMed

    Klymenko, M V; Remacle, F

    2014-02-12

    Using the Burt-Foreman envelope function theory and effective mass approximation, we develop a theoretical model for an arbitrary number of interacting donor atoms embedded in silicon which reproduces the electronic energy spectrum with high computational efficiency, taking into account the effective mass anisotropy and the valley-orbit coupling. We show that the variation of the relative magnitudes of the electronic coupling between the donor atoms with respect to the valley-orbit coupling as a function of the internuclear distance leads to different kinds of spatial interference patterns of the wavefunction. We also report on the impact of the orientation of the diatomic phosphorus donor molecular ion in the crystal lattice on the ionization energy and on the energy separation between the ground state and the lowest excited state. PMID:24451236

  17. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    SciTech Connect

    Borges, P. D. E-mail: lscolfaro@txstate.edu; Scolfaro, L. E-mail: lscolfaro@txstate.edu

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  18. Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory

    SciTech Connect

    Yin, Huabing; Ma, Yuchen Mu, Jinglin; Liu, Chengbu; Hao, Xiaotao; Yi, Zhijun

    2014-06-07

    The excited states of small-diameter diamond nanoparticles in the gas phase are studied using the GW method and Bethe-Salpeter equation (BSE) within the ab initio many-body perturbation theory. The calculated ionization potentials and optical gaps are in agreement with experimental results, with the average error about 0.2 eV. The electron affinity is negative and the lowest unoccupied molecular orbital is rather delocalized. Precise determination of the electron affinity requires one to take the off-diagonal matrix elements of the self-energy operator into account in the GW calculation. BSE calculations predict a large exciton binding energy which is an order of magnitude larger than that in the bulk diamond.

  19. Fluid and drift-kinetic description of a magnetized plasma with low collisionality and slow dynamics orderings. I. Electron theory

    SciTech Connect

    Ramos, J. J.

    2010-08-15

    A closed theoretical model to describe slow, macroscopic plasma processes in a fusion-relevant collisionality regime is set forward. This formulation is a hybrid one, with fluid conservation equations for particle number, momentum and energy, and drift-kinetic closures. Intended for realistic application to the core of a high-temperature tokamak plasma, the proposed approach is unconventional in that the ion collisionality is ordered lower than in the ion banana regime of neoclassical theory. The present first part of a two-article series concerns the electron system, which is still equivalent to one based on neoclassical electron banana orderings. This system is derived such that it ensures the precise compatibility among the complementary fluid and drift-kinetic equations, and the rigorous treatment of the electric field and the Fokker-Planck-Landau collision operators. As an illustrative application, the special limit of an axisymmetric equilibrium is worked out in detail.

  20. Real-space multiple scattering theory calculations of LEED (low-energy electron diffraction) intensities for stepped surfaces

    SciTech Connect

    Zhang, X.-G.; Rous, P.J.; Van Hove, M.A. ); MacLaren, J.M. ); Gonis, A. ); Somorjai, G.A. California Univ., Berkeley, CA . Dept. of Chemistry)

    1990-07-25

    We use a newly developed real-space multiple scattering theory (RS-MST) to calculate low-energy electron diffraction (LEED) intensities from stepped surfaces. In this calculation the electron wavefunctions are expanded in terms of an angular momentum basis, utilizing the property of removal invariance of systems with semi-infinite periodicity. This strongly reduces the dependence of the calculation on the interlayer spacing and thus opens up the possibility of treating more open surfaces. This includes in particular stepped surfaces, to which conventional methods cannot be applied. Applications of the formalism to various stepped surfaces are presented. In particular, the results for Cu(311) and (331) surfaces obtained from both the layer doubling and RS-MST methods are compared. In addition, numerical techniques which can improve the convergence as well as the speed of the RS-MST approach are discussed. 6 refs., 3 figs.

  1. Electronic states and wavefunctions of diatomic donor molecular ions in silicon: multi-valley envelope function theory.

    PubMed

    Klymenko, M V; Remacle, F

    2014-02-12

    Using the Burt-Foreman envelope function theory and effective mass approximation, we develop a theoretical model for an arbitrary number of interacting donor atoms embedded in silicon which reproduces the electronic energy spectrum with high computational efficiency, taking into account the effective mass anisotropy and the valley-orbit coupling. We show that the variation of the relative magnitudes of the electronic coupling between the donor atoms with respect to the valley-orbit coupling as a function of the internuclear distance leads to different kinds of spatial interference patterns of the wavefunction. We also report on the impact of the orientation of the diatomic phosphorus donor molecular ion in the crystal lattice on the ionization energy and on the energy separation between the ground state and the lowest excited state.

  2. Simplified theory of the acoustic surface plasmons at the two-dimentional electron gas

    NASA Astrophysics Data System (ADS)

    Ahn, Jong-Kwan; Kim, Yon-Il; Kim, Kwang-Hyon; Kang, Chol-Jin; Ri, Myong Chol; Kim, Song-Hyok

    2016-01-01

    In the two-dimensional electron gas (2DEG), the system can be polarized by metal ions on the 2D surface, resulting in screening of Coulomb interaction between electrons. We calculate the 2D screened Coulomb interaction in Thomas-Fermi approximation and find that both electron-hole (e-h) and collective excitations occurring in the 2DEG can be described with the use of effective dielectric function, in the random-phase approximation (RPA). In this paper we show that the mode proportional to in-plane momentum, called acoustic surface plasmon (ASP), can appear in long-wavelength limit. We calculate ASP dispersion and determine the critical wave number and frequency for the ASP decay into e-h pair, and the velocity of ASP. Our result agrees qualitatively with previous ones in tendency.

  3. Structural and electronic properties of V-doped cubic BN: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Espitia R, Miguel J.; Díaz F, John H.; Rodríguez Martínez, Jairo Arbey

    2016-10-01

    The structural, electronic, and magnetic properties of c-BN compound doped with V atoms were calculated by means of the pseudopotential method, employed exactly as implemented in computational Quantum ESPRESSO code. For the description of the electron-electron interaction, generalized gradient approximation (GGA) was used. A half-metallic behavior is predicted for the concentrations B0.9375V0.0625N and B0.875V0.125N, because of the fact that the majority spins are metallic and the minority spins are semiconducting. We found magnetic moments of 2.0 and 4.0 μβ per supercell, respectively. The main contribution to the magnetic moment comes from the V atom, with local moments of 1.61 μβ/V-atom. These compounds are good candidates for potential applications in spintronics and as spin injectors.

  4. On the theory of electron transfer reactions at semiconductor electrode/liquid interfaces

    NASA Astrophysics Data System (ADS)

    Gao, Yi Qin; Georgievskii, Yuri; Marcus, R. A.

    2000-02-01

    Electron transfer reaction rate constants at semiconductor/liquid interfaces are calculated using the Fermi Golden Rule and a tight-binding model for the semiconductors. The slab method and a z-transform method are employed in obtaining the electronic structures of semiconductors with surfaces and are compared. The maximum electron transfer rate constants at Si/viologen2+/+ and InP/Me2Fc+/0 interfaces are computed using the tight-binding type calculations for the solid and the extended-Hückel for the coupling to the redox agent at the interface. These results for the bulk states are compared with the experimentally measured values of Lewis and co-workers, and are in reasonable agreement, without adjusting parameters. In the case of InP/liquid interface, the unusual current vs applied potential behavior is additionally interpreted, in part, by the presence of surface states.

  5. Quasilinear theory of the ordinary-mode electron-cyclotron resonance in plasmas

    SciTech Connect

    Arunasalam, V.; Efthimion, P.C.; Hosea, J.C.; Hsuan, H.; Taylor, G.

    1983-11-01

    A coupled set of equations, one describing the time evolution of the ordinary-mode wave energy and the other describing the time evolution of the electron distribution function is presented. The wave damping is mainly determined by T/sub parallel/ while the radiative equilibrium is mainly an equipartition with T/sub perpendicular/. The time rate of change of T/sub perpendicular/, T/sub parallel/, particle (N/sub 0/), and current (J/sub parellel/) densities are examined for finite k/sub parallel/ electron-cyclotron-resonance heating of plasmas.

  6. Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides

    SciTech Connect

    Wen, Xiaodong; Martin, Richard L.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2013-02-13

    The actinide oxides have been extensively studied in the context of the nuclear fuel cycle. They are also of fundamental interest as members of a class of strongly correlated materials, the Mott insulators. Their complex physical and chemical properties make them challenging systems to characterize, both experimentally and theoretically. Chiefly, this is because actinide oxides can exhibit both electronic localization and electronic delocalization and have partially occupied f orbitals, which can lead to multiple possibilities for ground states. Of particular concern for theoretical work is that the large number of competing states display strong correlations which are dffcult to capture with computationally tractable methods.

  7. Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory

    SciTech Connect

    Nordlund, Dennis; Odelius, Michael; Bluhm, Hendrik; Ogasawara, Hirohito; Pettersson, Lars G.M.; Nilsson, Anders

    2008-04-29

    We present valence photoelectron emission spectra of liquid water in comparison with gas-phase water, ice close to the melting point, low temperature amorphous and crystalline ice. All aggregation states have major electronic structure changes relative to the free molecule, with rehybridization and development of bonding and anti-bonding states accompanying the hydrogen bond formation. Sensitivity to the local structural order, most prominent in the shape and splitting of the occupied 3a{sub 1} orbital, is understood from the electronic structure averaging over various geometrical structures, and reflects the local nature of the orbital interaction.

  8. Nonequilibrium itinerant-electron magnetism: A time-dependent mean-field theory

    NASA Astrophysics Data System (ADS)

    Secchi, A.; Lichtenstein, A. I.; Katsnelson, M. I.

    2016-08-01

    We study the dynamical magnetic susceptibility of a strongly correlated electronic system in the presence of a time-dependent hopping field, deriving a generalized Bethe-Salpeter equation that is valid also out of equilibrium. Focusing on the single-orbital Hubbard model within the time-dependent Hartree-Fock approximation, we solve the equation in the nonequilibrium adiabatic regime, obtaining a closed expression for the transverse magnetic susceptibility. From this, we provide a rigorous definition of nonequilibrium (time-dependent) magnon frequencies and exchange parameters, expressed in terms of nonequilibrium single-electron Green's functions and self-energies. In the particular case of equilibrium, we recover previously known results.

  9. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

    PubMed

    Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F

    2016-10-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc. PMID:27510431

  10. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

    PubMed

    Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F

    2016-10-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc.

  11. Investigation of photoinduced electron transfer in model system of vitamin E-duroquinone by time-dependent density functional theory

    NASA Astrophysics Data System (ADS)

    Duan, Xiao-Hui; Li, Ze-Rong; Li, Xiang-Yuan; Li, Liu-Ming

    2004-06-01

    Photoinduced electron transfer of the model system composed of vitamin E and duroquinone has been investigated using time-dependent density functional theory. Calculations for the excited states tell that the photoexcitation of the model system can directly yield the charge transfer states in which the vitamin E moiety is positively charged but the duroquinone moiety is negatively charged. Our theoretical investigations indicate that the second charge transfer state of the model system can also be produced through the decay of higher locally excited state S4. Since S4 state in the model system corresponds to S1 state of the isolated duroquinone used as a model for peroxyl radical, and S2 state has the character of electron transfer from the tertiary amine group of the vitamin E moiety to the duroquinone moiety, the decay from S4 to S2 corresponds to the dynamic process following the photoexcitation of the duroquinone moiety of the model system, i.e., the initial stage of antioxidant reaction of vitamin E. Calculations of the kinetic parameters for the electron transfer have been carried out in the framework of the Marcus-Jortner-Levich formalism. Our calculations confirm that the electron transfer from S4 to S2 possesses the character of the inverted regime and the barrier is negligibly small.

  12. Rare reaction channels in real-time time-dependent density functional theory: the test case of electron attachment

    NASA Astrophysics Data System (ADS)

    Lacombe, Lionel; Dinh, P. Huong Mai; Reinhard, Paul-Gerhard; Suraud, Eric; Sanche, Leon

    2015-08-01

    We present an extension of standard time-dependent density functional theory (TDDFT) to include the evaluation of rare reaction channels, taking as an example of application the theoretical modelling of electron attachment to molecules. The latter process is of great importance in radiation-induced damage of biological tissue for which dissociative electron attachment plays a decisive role. As the attachment probability is very low, it cannot be extracted from the TDDFT propagation whose mean field provides an average over various reaction channels. To extract rare events, we augment TDDFT by a perturbative treatment to account for the occasional jumps, namely electron capture in our test case. We apply the modelling to electron attachment to H2O, H3O+, and (H2O)2. Dynamical calculations have been done at low energy (3-16 eV). We explore, in particular, how core-excited states of the targets show up as resonances in the attachment probability. Contribution to the Topical Issue "COST Action Nano-IBCT: Nano-scale Processes Behind Ion-Beam Cancer Therapy", edited by Andrey Solov'yov, Nigel Mason, Gustavo García, Eugene Surdutovich.

  13. Compared electronic structure of negative ions M p C{/n -}: I. Normal elements in Hückel theory

    NASA Astrophysics Data System (ADS)

    Leleyter, M.

    1989-03-01

    Negative cluster ions M p C{/n -} (M normal element, n<10, p=1-4) produced by various experimental techniques from carbides show in their emission intensities a very strong even-odd effect according to the parity of the carbon atom number n. This is in particular the case when M=N, F, Cl ( p=1), M=H, Al, Si, S ( p=1, 2) or M=B ( p=1-4). The largest intensities of M p C{/n -} ions always take place for even n except in the cases of NC{/n -}, B2C{/n -} and Al2C{/n -}, for which the maxima of emission occur for odd n. This oscillating behaviour corresponds to alternations in the stability of the clusters which are mainly due to the fact that, in Pitzer and Clementi model (linear chains in the sp hybridization within the framework of Hückel theory), the HOMO (highest occupied molecular orbital) of the clusters lies in a double degenerate π level band: a cluster with a complete HOMO is always more stable than a cluster with a nearly empty HOMO. This result involves that the total number of π electrons is the main factor governing the parity of the stability alternations. Accordingly, since the knowledge of the π electron number requires the determination of the σ electron number too, these alternations enable us to infer a very likely electronic structure of the ions.

  14. TWO-PHOTON EXCHANGE IN ELECTRON-PROTON ELASTIC SCATTERING: THEORY UPDATE

    SciTech Connect

    Andrei Afanasev

    2007-05-21

    Recent theoretical developments in the studies of two-photon exchange effects in elastic electron-proton scattering are reviewed. Two-photon exchange mechanism is considered a likely source of discrepancy between polarized and unpolarized experimental measurements of the proton electric form factor at momentum transfers of several GeV$^2$. This mechanism predicts measurable effects that are currently studied experimentally.

  15. Theory of the electronic and structural properties of solid state oxides

    SciTech Connect

    Chelikowsky, J.R.

    1990-01-01

    Studies on electronic and structural properties of solid state oxides continued. This quarter, studies have concentrated on silica. Progress is discussed in the following sections: interatomic potentials and the structural properties of silica; chemical reactivity and covalent/metallic bonding on Si clusters; and surface and thermodynamic interatomic forces fields for silicon. 64 refs., 20 figs., 5 tabs. (CBS)

  16. A theory of local and global processes which affect solar wind electrons. 2: Experimental support

    NASA Technical Reports Server (NTRS)

    Scudder, J. D.; Olbert, S.

    1979-01-01

    The microscopic characteristics of the Coulomb cross section show that there are three natural subpopulations for plasma electrons: the subthermals with local kinetic energy E kT sub c; the transthermals with kT sub c E 7 kT sub c and the extrathermals E 7 kT sub c. Data from three experimental groups on three different spacecraft in the interplanetary medium over a radial range are presented to support the five interrelations projected between solar wind electron properties and changes in the interplanetary medium: (1) subthermals respond primarily to local changes (compression and rarefactions) in stream dynamics; (2) the extrathermal fraction of the ambient electron density should be anti-correlated with the asymptotic bulk speed; (3) the extrathermal "temperature" should be anti-correlated with the local wind speed at 1 AU; (4) the heat flux carried by electrons should be anti-correlated with the local bulk speed; and (5) the extrathermal differential 'temperature' should be nearly independent of radius within 1 AU.

  17. Splicing Ourselves into the Machine: Electronic Communities, Systems Theory, and Composition Studies.

    ERIC Educational Resources Information Center

    LaGrandeur, Kevin

    Computer mediated communication (CMC) tends to erase power structures because such communication somehow undermines or escapes discursive limits. Online discussions seem to promote rhetorical experimentation on the part of the participants. Finding a way to explain disparities between electronic discussion and oral discussion has proven difficult.…

  18. Peroxyl Radical Reactions in Water Solution: A Gym for Proton-Coupled Electron-Transfer Theories.

    PubMed

    Amorati, Riccardo; Baschieri, Andrea; Morroni, Gloria; Gambino, Rossana; Valgimigli, Luca

    2016-06-01

    The reactions of alkylperoxyl radicals with phenols have remained difficult to investigate in water. We describe herein a simple and reliable method based on the inhibited autoxidation of water/THF mixtures, which we calibrated against pulse radiolysis. With this method we measured the rate constants kinh for the reactions of 2-tetrahydrofuranylperoxyl radicals with reference compounds: urate, ascorbate, ferrocenes, 2,2,5,7,8-pentamethyl-6-chromanol, Trolox, 6-hydroxy-2,5,7,8-tetramethylchroman-2-acetic acid, 2,6-di-tert-butyl-4-methoxyphenol, 4-methoxyphenol, catechol and 3,5-di-tert-butylcatechol. The role of pH was investigated: the value of kinh for Trolox and 4-methoxyphenol increased 11- and 50-fold from pH 2.1 to 12, respectively, which indicate the occurrence of a SPLET-like mechanism. H(D) kinetic isotope effects combined with pH and solvent effects suggest that different types of proton-coupled electron transfer (PCET) mechanisms are involved in water: less electron-rich phenols react at low pH by concerted electron-proton transfer (EPT) to the peroxyl radical, whereas more electron-rich phenols and phenoxide anions react by multi-site EPT in which water acts as proton relay.

  19. Properties of the Schrödinger Theory for Electrons in External Fields

    NASA Astrophysics Data System (ADS)

    Sahni, Viraht; Pan, Xiao-Yin

    We consider electrons in external electrostatic boldsymbol calE (r) = - boldsymbol∇ v (r) and magnetostatic B (r) = boldsymbol∇ × A (r) fields. (The case of solely an electrostatic field constitutes a special case.) Via the `Quantal Newtonian' first law for the individual electron we prove the following: (i) In addition to the external electric and Lorentz fields, each electron experiences an internal field representative of electron correlations due to the Pauli exclusion principle and Coulomb repulsion, the kinetic energy, the density, and the magnetic field; (ii) the scalar potential v (r) arises from a curl-free field and is thus path-independent; (iii) the magnetic field B (r) appears explicitly in the Schrödinger equation in addition to the vector potential A (r) ; (iv) The Schrödinger equation can be written to exhibit its intrinsic self-consistent form. (The generalization of the conclusions to time-dependent external fields via the `Quantal Newtonian' second law follows.)

  20. From dressed electrons to quasiparticles: The emergence of emergent entities in quantum field theory

    NASA Astrophysics Data System (ADS)

    Blum, Alexander S.; Joas, Christian

    2016-02-01

    In the 1970s, the reinterpretation of renormalization group techniques in terms of effective field theories and their subsequent rapid development led to a major reinterpretation of the entire renormalization program, originally formulated in the late 1940s within quantum electrodynamics (QED). A more gradual shift in its interpretation, however, occurred already in the early-to-mid-1950s when renormalization techniques were transferred to solid-state and nuclear physics and helped establish the notion of effective or quasi-particles, emergent entities that are not to be found in the original, microscopic description of the theory. We study how the methods of QED, when applied in different contexts, gave rise to this ontological reinterpretation.