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Sample records for non-relativistic electron theory

  1. Non-Relativistic Superstring Theories

    SciTech Connect

    Kim, Bom Soo

    2007-12-14

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

  2. 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.

  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-Electron Interaction in the Non-Relativistic Limit

    NASA Astrophysics Data System (ADS)

    Malik, F. Bary

    The electron-electron potential in the one-photon exchange approximation with the omission of the spin-spin interaction, leads to the classical Coulomb interaction, but the inclusion of the latter results in the Møller interaction. Bethe and Fermi showed that the latter interaction leads to the Breit potential, if a few of the terms in the expansion of the retardation effect are considered. In this article, it is shown that the higher order terms omitted in the Bethe-Fermi treatment reduces to terms of the same order in Dirac's alpha-matrices considered by Bethe and Fermi. This raises questions whether the Breit interaction is the appropriate first order correction to the Coulomb potential in the non-relativistic limit. It is pointed out that the nature of the interaction between two bound (1s) electron derived by Brown using the Schwinger formalism of the quantum electrodynamics but proposed empirically in 1929 by Gaunt could be a better correction to the Coulomb potential for bound electrons in atoms. The calculated energies using these matrix elements plus the vacuum polarization energies are in reasonable agreement with the data. For comparison, calculated energies using the Breit interaction plus vacuum polarization energies are also presented.

  5. Electron-Electron Interaction in the Non-Relativistic Limit

    NASA Astrophysics Data System (ADS)

    Malik, F. Bary

    2011-03-01

    The electron-electron potential in the one-photon exchange approximation with the omission of the spin-spin interaction, leads to the classical Coulomb interaction, but the inclusion of the latter results in the Møller interaction. Bethe and Fermi showed that the latter interaction leads to the Breit potential, if a few of the terms in the expansion of the retardation effect are considered. In this article, it is shown that the higher order terms omitted in the Bethe-Fermi treatment reduces to terms of the same order in Dirac's alpha-matrices considered by Bethe and Fermi. This raises questions whether the Breit interaction is the appropriate first order correction to the Coulomb potential in the non-relativistic limit. It is pointed out that the nature of the interaction between two bound (1s) electron derived by Brown using the Schwinger formalism of the quantum electrodynamics but proposed empirically in 1929 by Gaunt could be a better correction to the Coulomb potential for bound electrons in atoms. The calculated energies using these matrix elements plus the vacuum polarization energies are in reasonable agreement with the data. For comparison, calculated energies using the Breit interaction plus vacuum polarization energies are also presented.

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

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2012-05-01

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

  11. Perturbation theory of relativistic corrections. 1. The non-relativistic limit of the Dirac equation and a direct perturbation expansion

    NASA Astrophysics Data System (ADS)

    Kutzelnigg, W.

    1989-03-01

    After a discussion of the problems associated with the non-relativistic limit of the Dirac equation and of the expansion of the exact eigenvalues and eigenfunctions of the H atom in powers of c -2 the traditional approaches for a perturbation theory of relativistic effects are critically reviewed. Then a direct perturbation theory is presented, that is characterized by a change of the metric in 4-component spinor space such that the Lévy-Leblond equation appears as the straightforward non-relativistic limit of the Dirac equation. The various orders in perturbation theory of the energy and the wave function are derived first in a direct way, then in a resolvent formalism. The formulas are very compact and easily generalizeable to arbitrary order. All integrals that arise to any order exist, and no controlled cancellation of divergent terms (as in other approaches) is necessary. In the same philosophy an iterative approach towards the solution of the Dirac equation is derived, in which the solution of the Schrödinger equation is the first iteration step.

  12. Non-relativistic leptogenesis

    NASA Astrophysics Data System (ADS)

    Bödeker, Dietrich; Wörmann, Mirco

    2014-02-01

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

  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. Entropy current for non-relativistic fluid

    NASA Astrophysics Data System (ADS)

    Banerjee, Nabamita; Dutta, Suvankar; Jain, Akash; Roychowdhury, Dibakar

    2014-08-01

    We study transport properties of a parity-odd, non-relativistic charged fluid in presence of background electric and magnetic fields. To obtain stress tensor and charged current for the non-relativistic system we start with the most generic relativistic fluid, living in one higher dimension and reduce the constituent equations along the light-cone direction. We also reduce the equation satisfied by the entropy current of the relativistic theory and obtain a consistent entropy current for the non-relativistic system (we call it "canonical form" of the entropy current). Demanding that the non-relativistic fluid satisfies the second law of thermodynamics we impose constraints on various first order transport coefficients. For parity even fluid, this is straight forward; it tells us positive definiteness of different transport coefficients like viscosity, thermal conductivity, electric conductivity etc. However for parity-odd fluid, canonical form of the entropy current fails to confirm the second law of thermodynamics. Therefore, we need to add two parity-odd vectors to the entropy current with arbitrary coefficients. Upon demanding the validity of second law, we see that one can fix these two coefficients exactly.

  16. Renormalization group for non-relativistic fermions.

    PubMed

    Shankar, R

    2011-07-13

    A brief introduction is given to the renormalization group for non-relativistic fermions at finite density. It is shown that Landau's theory of the Fermi liquid arises as a fixed point (with the Landau parameters as marginal couplings) and its instabilities as relevant perturbations. Applications to related areas, nuclear matter, quark matter and quantum dots, are briefly discussed. The focus will be on explaining the main ideas to people in related fields, rather than addressing the experts. PMID:21646269

  17. Local supersymmetry in non-relativistic systems

    NASA Astrophysics Data System (ADS)

    Urrutia, L. F.; Zanelli, J.

    1989-10-01

    Classical and quantum non-relativistic interacting systems invariant under local supersymmetry are constructed by the method of taking square roots of the bosonic constraints which generate timelike reparameterization, leaving the action unchanged. In particular, the square root of the Schroedinger constraint is shown to be the non-relativistic limit of the Dirac constraint. Contact is made with the standard models of Supersymmetric Quantum Mechanics through the reformulation of the locally invariant systems in terms of their true degrees of freedom. Contrary to the field theory case, it is shown that the locally invariant systems are completely equivalent to the corresponding globally invariant ones, the latter being the Heisenberg picture description of the former, with respect to some fermionic time.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Non-relativistic metrics from back-reacting fermions

    NASA Astrophysics Data System (ADS)

    Hung, Ling-Yan; Jatkar, Dileep P.; Sinha, Aninda

    2011-01-01

    It has recently been pointed out that under certain circumstances the back-reaction of charged, massive Dirac fermions causes important modifications to AdS2 spacetimes arising as the near-horizon geometry of extremal black holes. In a WKB approximation, the modified geometry becomes a non-relativistic Lifshitz spacetime. In three dimensions, it is known that integrating out charged, massive fermions gives rise to gravitational and Maxwell Chern-Simons terms. We show that Schrödinger (warped AdS3) spacetimes exist as solutions to a gravitational and Maxwell Chern-Simons theory with a cosmological constant. Motivated by this, we look for warped AdS3 or Schrödinger metrics as exact solutions to a fully back-reacted theory containing Dirac fermions in three and four dimensions. We work out the dynamical exponent in terms of the fermion mass and generalize this result to arbitrary dimensions.

  3. 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.

  4. Accuracy of the non-relativistic approximation for momentum diffusion

    NASA Astrophysics Data System (ADS)

    Liang, Shiuan-Ni; Lan, Boon Leong

    2016-06-01

    The accuracy of the non-relativistic approximation, which is calculated using the same parameter and the same initial ensemble of trajectories, to relativistic momentum diffusion at low speed is studied numerically for a prototypical nonlinear Hamiltonian system -the periodically delta-kicked particle. We find that if the initial ensemble is a non-localized semi-uniform ensemble, the non-relativistic approximation to the relativistic mean square momentum displacement is always accurate. However, if the initial ensemble is a localized Gaussian, the non-relativistic approximation may not always be accurate and the approximation can break down rapidly.

  5. 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

    NASA Astrophysics Data System (ADS)

    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), 10.1063/1.4721627] 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.

  6. 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. PMID:23574208

  7. 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.

  8. 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…

  9. Holographic forced fluid dynamics in non-relativistic limit

    NASA Astrophysics Data System (ADS)

    Cai, Rong-Gen; Li, Li; Nie, Zhang-Yu; Zhang, Yun-Long

    2012-11-01

    We study the thermodynamics and non-relativistic hydrodynamics of the holographic fluid on a finite cutoff surface in the Gauss-Bonnet gravity. It is shown that the isentropic flow of the fluid is equivalent to a radial component of gravitational field equations. We use the non-relativistic fluid expansion method to study the Einstein-Maxwell-dilaton system with a negative cosmological constant, and obtain the holographic incompressible forced Navier-Stokes equations of the dual fluid at AdS boundary and at a finite cutoff surface, respectively. The concrete forms of external forces are given.

  10. Unstable particles in non-relativistic quantum mechanics?

    SciTech Connect

    Hernandez-Coronado, H.

    2011-10-14

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

  11. Condensation for non-relativistic matter in Hořava-Lifshitz gravity

    NASA Astrophysics Data System (ADS)

    Jing, Jiliang; Chen, Songbai; Pan, Qiyuan

    2015-10-01

    We study condensation for non-relativistic matter in a Hořava-Lifshitz black hole without the condition of the detailed balance. We show that, for the fixed non-relativistic parameter α2 (or the detailed balance parameter ɛ), it is easier for the scalar hair to form as the parameter ɛ (or α2) becomes larger, but the condensation is not affected by the non-relativistic parameter β2. We also find that the ratio of the gap frequency in conductivity to the critical temperature decreases with the increase of ɛ and α2, but increases with the increase of β2. The ratio can reduce to the Horowitz-Roberts relation ωg /Tc ≈ 8 obtained in the Einstein gravity and Cai's result ωg /Tc ≈ 13 found in a Hořava-Lifshitz gravity with the condition of the detailed balance for the relativistic matter. Especially, we note that the ratio can arrive at the value of the BCS theory ωg /Tc ≈ 3.5 by taking proper values of the parameters.

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

    NASA Astrophysics Data System (ADS)

    De, Sanchari; Ghosh, Sutapa; Chakrabarty, Somenath

    2015-11-01

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

  13. 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

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

    NASA Astrophysics Data System (ADS)

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

    2015-09-01

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

  15. The geometry of Schroedinger symmetry in non-relativistic CFT

    SciTech Connect

    Duval, C. Hassaine, M. Horvathy, P.A.

    2009-05-15

    The non-relativistic conformal 'Schroedinger' symmetry of some gravity backgrounds proposed recently in the AdS/CFT context, is explained in the 'Bargmann framework'. The formalism incorporates the Equivalence Principle. Newton-Hooke conformal symmetries, which are analogs of those of Schroedinger in the presence of a negative cosmological constant, are discussed in a similar way. Further examples include topologically massive gravity with negative cosmological constant and the Madelung hydrodynamical description.

  16. On the non-relativistic limit of charge conjugation in QED

    NASA Astrophysics Data System (ADS)

    Carballo Pérez, B.; Socolovsky, M.

    2011-01-01

    Even if at the level of the non-relativistic limit of full QED, C is not a symmetry, the limit of this operation does exist for the particular case when the electromagnetic field is considered a classical external object coupled to the Dirac field. This result extends the one obtained when fermions are described by the Schrödinger-Pauli equation. We give the expressions for both the C matrix and the hat{{C}} operator for Galilean electrons and positrons interacting with the external electromagnetic field. The result is relevant in relation to recent experiments with antihydrogen.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

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

    NASA Astrophysics Data System (ADS)

    Wu, Ning

    2006-03-01

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

  2. Feasibility of OTR imaging of non-relativistic ions at GSI

    SciTech Connect

    Lumpkin, A.H.; /Fermilab

    2011-03-01

    The feasibility of using the optical transition radiation (OTR) generated as a 11.4- to 300-MeV/u ion beam passes through a single metal conducting plane for a minimally intercepting beam profile monitor for GSI/Darmstadt has been evaluated for the first time. Although these are non-relativistic beams, their beta and gamma values are similar to the 80-keV electron-beam imaging studies previously done on the CTF3 injector. With anticipated beam intensities of 10{sup 9} to 10{sup 11} particles per pulse and the predicted charge-squared dependence of OTR, the ion charge state becomes a critical factor for photon production. The OTR signal from the ion charge integrated over the video field time should be comparable to or larger than the CTF3 electron case. These signal strengths will allow a series of experiments to be done that should further elucidate the working regime of this technique.

  3. 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.

  4. 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.

  5. Relativistic Electron-Electron Bremsstrahlung in Fusion Plasma

    NASA Astrophysics Data System (ADS)

    Chen, Wen-Jia; Kawai, Norio; Kawamura, Takaichi; Maegauchi, Tetsuo; Narumi, Hajime

    1982-05-01

    Transition matrices and differential cross sections for electron-electron bremsstrahlung in relativistic energy region are calculated by the lowest-order perturbation theory of quantum electrodynamics. The bremsstrahlung spectra and emission rates are evaluated for relativistic Maxwellian plasma. The results are discussed in comparison with those obtained by non-relativistic and extreme-relativistic approximations and it is noted that the relativistic effect becomes appreciable above the order of 10 keV for the electron temperature.

  6. 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.

  7. The combined non-relativistic and quasi-neutral limit of two-fluid Euler-Maxwell equations

    NASA Astrophysics Data System (ADS)

    Li, Yachun; Peng, Yue-Jun; Xi, Shuai

    2015-12-01

    We consider two-fluid Euler-Maxwell equations for magnetized plasmas composed of electrons and ions. By using the method of asymptotic expansions, we analyze the combined non-relativistic and quasi-neutral limit for periodic problems with well-prepared initial data. It is shown that the small parameter problems have a unique solution existing in a finite time interval where the corresponding limit problems (compressible Euler equations) have smooth solutions. The proof is based on energy estimates for symmetrizable hyperbolic equations and on the exploration of the coupling between the Euler equations and the Maxwell equations.

  8. 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.

  9. Building a Dispersion Relation Solver for Hot Plasmas with Arbitrary Non-relativistic Parallel Velocity Distributions

    NASA Astrophysics Data System (ADS)

    Fu, X.; Waters, T.; Gary, S. P.

    2014-12-01

    Collisionless space plasmas often deviate from Maxwellian-like velocity distributions. To study kinetic waves and instabilities in such plasmas, the dispersion relation, which depends on the velocity distribution, needs to be solved numerically. Most current dispersion solvers (e.g. WHAMP) take advantage of mathematical properties of the Gaussian (or generalized Lorentzian) function, and assume that the velocity distributions can be modeled by a combination of several drift-Maxwellian (or drift-Lorentzian) components. In this study we are developing a kinetic dispersion solver that admits nearly arbitrary non-relativistic parallel velocity distributions. A key part of any dispersion solver is the evaluation of a Hilbert transform of the velocity distribution function and its derivative along Landau contours. Our new solver builds upon a recent method to compute the Hilbert transform accurately and efficiently using the fast Fourier transform, while simultaneously treating the singularities arising from resonances analytically. We have benchmarked our new solver against other codes dealing with Maxwellian distributions. As an example usage of our code, we will show results for several instabilities that occur for electron velocity distributions observed in the solar wind.

  10. Particle Acceleration and Magnetic Field Amplification at Non-relativistic Collisionless Shocks

    NASA Astrophysics Data System (ADS)

    Caprioli, Damiano; Spitkovsky, A.

    2013-04-01

    We investigate the dynamics of non-relativistic, collisionless shocks by using unprecedentedly large 2D and 3D hybrid (kinetic ions - fluid electrons) simulations. We find that, at parallel shocks, ions are efficiently accelerated via first-order Fermi mechanism; the current driven by the energetic particles propagating into the upstream medium excites plasma instabilities that strongly perturb the initial electromagnetic configuration. In particular, the filamentation instability produces tubular, underdense, magnetic-field-depleted cavities, in which accelerated particles are channeled. These structures grow while being advected with the fluid, effectively corrugating the shock surface and triggering turbulent motions in the downstream. The net result is a marked increase of the magnetic field, both ahead and behind the shock, in agreement with the high levels of magnetization inferred at the blast waves of young supernova remnants. We also discuss the dependence of the ion acceleration efficiency on the orientation and on the strength of the upstream magnetic field, finding that ions are preferentially accelerated at parallel, fast shocks (i.e., shocks propagating along the initial magnetic field, with velocities much larger than the Alfvén speed).

  11. 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…

  12. Light-Cone Distribution Amplitudes for Non-Relativistic Bound States

    SciTech Connect

    Feldmann, Th.; Bell, G.

    2007-11-19

    We calculate light-cone distribution amplitudes for non-relativistic bound states, including radiative corrections from relativistic gluon exchange to first order in the strong coupling constant. Our results apply to hard exclusive reactions with non-relativistic bound states in the QCD factorization approach like, for instance, B{sub c}{yields}{eta}{sub c}l{nu} or e{sup +}e{sup -}{yields}J/{psi}{eta}{sub c}. They also serve as a toy model for light-cone distribution amplitudes of light mesons or heavy B and D mesons.

  13. Theory of helical electron beams in gyrotrons

    SciTech Connect

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

    1993-04-01

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

  14. Non-relativistic s-wave binding energies of Λ-particle in hypernuclei

    NASA Astrophysics Data System (ADS)

    Armat, A.; Hassanabadi, H.

    2016-04-01

    In this work, the ground state binding energy of Λ-particle in hypernuclei is investigated by using analytical solution of non-relativistic Schrödinger equation in the presence of a generalized Woods-Saxon-type interaction. The comparison with the experimental data is motivating.

  15. The Non-Relativistic Limit for the e-MHD Equations

    PubMed Central

    Zhao, Jie

    2014-01-01

    We investigate the non-relativistic limit for the e-MHD equations in a three-dimension unit periodic torus. With the prepared initial data, our result shows that the small parameter problems have unique solutions existing in the finite time interval where the corresponding limit problems (incompressible Euler equations) have smooth solutions. Moreover, the formal limit is rigorously justified. PMID:24672303

  16. 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.

  17. 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.

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

    SciTech Connect

    Caprioli, D.; Spitkovsky, A.

    2014-03-10

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

  19. Relativistic and non-relativistic magnetohydrodynamic flows around compact stars

    NASA Astrophysics Data System (ADS)

    Mobarry, Clark Matthew

    A set of theoretical tools are developed for studying the magnetized accretion disks and astrophysical jets in active galaxies. A general theory is developed for the steady axisymmetric flow of an ideal general-relativistic fluid around a Schwarzschild black hole. The theory leads to a second-order partial differential equation, a Grad-Shafranov equation, for the magnetic flux function psi(R, theta). The magnetic surface functions of the Grad-Shafranov method are shown to be the Lagrange multipliers of an energy principle. Thus, the magnetic surface functions are not arbitrary functions, but must be chosen consistent with physically stable equilibria. From the energy principle, a numerical artificial friction method is developed to solve the general relativistic Grad-Shafranov equation with fluid flow. This method is suited for the internal boundaries between elliptic and hyperbolic behavior present in magnetospheres with fluid flow. The friction method is shown to be compatible with a theory for the slow dissipative evolution of a nearly ideal MagnetoHydroDynamic (MHD) fluid. A virial theorem is derived from the basic equations of general relativistic MHD. It is used to obtain an upper bound on the total energy in the electromagnetic field in terms of the total gravitational binding energy between the black hole and the matter (and energy) outside it. An analysis is made of the motion of a charged test particle in the electromagnetic field of a magnetized accretion disk surrounding a black hole. The results are consistent with stable orbits close to the event horizon. A semi-analytical model is developed for the evolution and dissipation of narrow magnetized jets from an active galaxy. This model exhibits the acceleration and expansion of the jets with increasing axial distance from the central object.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Theory of the electron sheath and presheath

    DOE PAGESBeta

    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

  6. 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.

  7. 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.

  8. Electronic structure theory of weakly interacting bilayers

    NASA Astrophysics Data System (ADS)

    Fang, Shiang; Kaxiras, Efthimios

    2016-06-01

    We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states. These transferable interlayer coupling models can be applied to investigate the physics of bilayers with arbitrary translations and twists. The functional form, in addition to the dependence on the distance, includes the angular dependence that results from higher angular momentum components in the Wannier pz orbitals. We demonstrate the capabilities of the method by applying it to a rotated graphene bilayer, which produces the analytically predicted renormalization of the Fermi velocity, Van Hove singularities in the density of states, and moiré pattern of the electronic localization at small twist angles. We further extend the theory to obtain the effective couplings by integrating out neighboring layers. This approach is instrumental for the design of van der Walls heterostructures with desirable electronic features and transport properties and for the derivation of low-energy theories for graphene stacks, including proximity effects from other layers.

  9. Electronic structure theory: Applications and geometrical aspects

    NASA Astrophysics Data System (ADS)

    Coh, Sinisa

    This thesis contains several applications of the first-principles electronic-structure theory with special emphasis in parts of the thesis on the geometrical aspects of the theory. We start by reviewing the basics of the first-principles electronic-structure methods which are then used throughout the thesis. The first application of these methods is on the analysis of the stability and lattice dynamics of alpha- and beta-cristobalite phases of SiO2. We also map the complete low-energy landscape connecting these two structures and give implications on the phase transition in this compound. Next we study a family of Pbnm perovskites that are promising candidates for silicon-compatible high-K dielectrics. We calculate their structure and dielectric response, and compare with experimental results where available. The third application of these methods is to the large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites. We explain the origin of the peculiar energy landscape topology as a function of epitaxial strain. In the part of the thesis devoted to the geometrical aspects of electronic structure theory, we begin by extending the concept of electronic polarization to a Chern insulators. These insulators are characterized by a non-zero off-diagonal sigma_xy conductivity tensor component, quantized in units of e 2/h. Finally we discuss another geometrical quantity, the Chern-Simons orbital magnetoelectric coupling. We present a first-principles based calculation of this quantity in several compounds, and motivated by recent developments in the theory of topological insulators, we speculate about the existence of "large-theta materials," in which this kind of coupling could be unusually large.

  10. Canonical quantization of Galilean covariant field theories

    NASA Astrophysics Data System (ADS)

    Santos, E. S.; de Montigny, M.; Khanna, F. C.

    2005-11-01

    The Galilean-invariant field theories are quantized by using the canonical method and the five-dimensional Lorentz-like covariant expressions of non-relativistic field equations. This method is motivated by the fact that the extended Galilei group in 3 + 1 dimensions is a subgroup of the inhomogeneous Lorentz group in 4 + 1 dimensions. First, we consider complex scalar fields, where the Schrödinger field follows from a reduction of the Klein-Gordon equation in the extended space. The underlying discrete symmetries are discussed, and we calculate the scattering cross-sections for the Coulomb interaction and for the self-interacting term λΦ4. Then, we turn to the Dirac equation, which, upon dimensional reduction, leads to the Lévy-Leblond equations. Like its relativistic analogue, the model allows for the existence of antiparticles. Scattering amplitudes and cross-sections are calculated for the Coulomb interaction, the electron-electron and the electron-positron scattering. These examples show that the so-called 'non-relativistic' approximations, obtained in low-velocity limits, must be treated with great care to be Galilei-invariant. The non-relativistic Proca field is discussed briefly.

  11. 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.

  12. 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.

  13. 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.

  14. Theory of plasmon enhanced interfacial electron transfer

    NASA Astrophysics Data System (ADS)

    Wang, Luxia; May, Volkhard

    2015-04-01

    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 105 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.

  15. 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.

  16. 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

  17. Moment theory of electron thermalization in gases

    SciTech Connect

    Knierim, K.D.; Waldman, M.; Mason, E.A.

    1982-07-15

    A time-dependent moment method for solving the Boltzmann equation, not restricted to elastic collisions, is applied to the description of the thermalization of a beam of electrons in a gas. An exact solution is also obtained for diffusion and velocity relaxation by elastic collisions at very short times, before appreciable energy is lost. These results are compared with a recent approximate theory of Mozumder for electron thermalization, using two model systems: the Maxwell model (constant collisions frequency), and the rigid-sphere interaction (constant collision cross section). All results are exact for the Maxwell model, but for rigid-sphere interactions the errors in the velocity and energy relaxation times from Mozumder's method are approximately 25%. Many real systems are therefore probably described satisfactorily by the approximate theory, unless perhaps the cross sections have a peculiar energy dependence or inelastic collisions are important. If more accurate results are needed, the present moment method gives a systematic procedure for the calculation of higher-order approximations. Although the specific examples treated here consider only elastic collisions, the moment method applies to the case of inelastic collisions as well.

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

    NASA Astrophysics Data System (ADS)

    Chenu, Aurelia; Branczyk, Agata; Sipe, John

    2016-05-01

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

  19. 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.

  20. 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.

  1. Stationary phase method and delay times for relativistic and non-relativistic tunneling particles

    NASA Astrophysics Data System (ADS)

    Bernardini, A. E.

    2009-06-01

    The stationary phase method is frequently adopted for calculating tunneling phase times of analytically-continuous Gaussian or infinite-bandwidth step pulses which collide with a potential barrier. This report deals with the basic concepts on deducing transit times for quantum scattering: the stationary phase method and its relation with delay times for relativistic and non-relativistic tunneling particles. After reexamining the above-barrier diffusion problem, we notice that the applicability of this method is constrained by several subtleties in deriving the phase time that describes the localization of scattered wave packets. Using a recently developed procedure - multiple wave packet decomposition - for some specifical colliding configurations, we demonstrate that the analytical difficulties arising when the stationary phase method is applied for obtaining phase (traversal) times are all overcome. In this case, we also investigate the general relation between phase times and dwell times for quantum tunneling/scattering. Considering a symmetrical collision of two identical wave packets with an one-dimensional barrier, we demonstrate that these two distinct transit time definitions are explicitly connected. The traversal times are obtained for a symmetrized (two identical bosons) and an antisymmetrized (two identical fermions) quantum colliding configuration. Multiple wave packet decomposition shows us that the phase time (group delay) describes the exact position of the scattered particles and, in addition to the exact relation with the dwell time, leads to correct conceptual understanding of both transit time definitions. At last, we extend the non-relativistic formalism to the solutions for the tunneling zone of a one-dimensional electrostatic potential in the relativistic (Dirac to Klein-Gordon) wave equation where the incoming wave packet exhibits the possibility of being almost totally transmitted through the potential barrier. The conditions for the

  2. Recent advances in electronic structure theory

    NASA Astrophysics Data System (ADS)

    Piecuch, Piotr; Kowalski, Karol; Pimienta, Ian S. O.; McGuire, Michael J.

    The recently developed new approach to the many-electron correlation problem in atoms and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC), is reviewed. The ground-state MMCC formalism and its extension to excited electronic states via the equation-of-motion coupled-cluster (EOMCC) approach are discussed. The main principle of all MMCC methods is that of the non-iterative energy corrections which, when added to the ground- and excited-state energies obtained in the standard CC calculations, such as CCSD or EOMCCSD, recover the exact, full configuration interaction (CI) energies. Three types of the MMCC approximations are reviewed in detail: (i) the CI-corrected MMCC methods, which can be applied to ground and excited states; (ii) the renormalized and completely renormalized CC methods for ground states; and (iii) the quasi-variational MMCC approaches for the ground-state problem, including the quadratic MMCC models. It is demonstrated that the MMCC formalism provides a new theoretical framework for designing 'black-box' CC approaches that lead to an excellent description of entire potential energy surfaces of ground- and excited-state molecular systems with an ease of use of the standard single-reference methods. The completely renormalized (CR) CCSD(T) and CCSD(TQ) methods and their quadratic and excited-state MMCC analogues remove the failing of the standard CCSD, CCSD(T), EOMCCSD and similar methods at larger internuclear separations and for states that normally require a genuine multireference description. All theoretical ideas are illustrated by numerical examples involving bond breaking, excited vibrational states, reactive potential energy surfaces and difficult cases of excited electronic states. The description of the existing and well-established variants of the MMCC theory, such as CR-CCSD(T), is augmented by the discussion of future prospects and potentially useful recent developments, including the extension of the black

  3. 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.

  4. Non-relativistic matter and dark energy in a quantum conformal model

    NASA Astrophysics Data System (ADS)

    Kashyap, Gopal; Jain, Pankaj; Mitra, Subhadip

    2016-02-01

    We consider a generalization of the Standard Model whose action displays conformal invariance in d dimensions. The model contains a strongly coupled dark matter sector which breaks conformal symmetry dynamically. The model evades conformal anomaly and leads to identically zero vacuum energy in flat space-time. Hence it does not suffer from the problem of fine tuning of the cosmological constant. We determine the contribution of non-relativistic matter to the energy-momentum tensor and determine a parameter regime in which it approximately reduces to the standard result. We show how dark energy and dark matter arises in this model. We discuss the parameter range for which the model reduces to the ΛCDM model and hence is consistent with observations.

  5. Non-Relativistic Phase Shifts for Scattering on Generalized Radial Yukawa Potentials

    NASA Astrophysics Data System (ADS)

    O. J., Oluwadare; K. E., Thylwe; K. J., Oyewumi

    2016-04-01

    Non-relativistic phase shifts for a generalized Yukawa potential V(r) = ‑ V0(e‑αr/r) ‑ V1(e‑2αr/r2) are studied by the amplitude-phase method and by a frequently used analytic method based on a Pekeris-type approximation of power-law potential terms. Small variations of V1 seem to have marginal effects on the effective potential and on exact phase shifts. However, as pointed out in this study, a Pekeris-type approximation in scattering applications often implies serious distortions of both effective potentials and phase shifts. The Pekeris-type based analytic approximation in this study seems to give low-quality scattering results for this model potential at low energies.

  6. Graph-based linear scaling electronic structure theory

    NASA Astrophysics Data System (ADS)

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

    2016-06-01

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

  7. 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

  8. Simulation of secondary electron yields from thin metal foils after fast proton impact

    PubMed Central

    Travia, A.; Dingfelder, M.

    2011-01-01

    Differential and total inelastic cross sections are derived for the interaction between fast protons and Cu. The calculations are done under the non-relativistic plane-wave first-Born approximation and the dielectric theory. A semi-empirical optical oscillator strength density function and a simple linear-momentum dispersion algorithm are used to construct the energy loss function or Bethe surface of the medium. A transport model using these inelastic cross sections is implemented in the Monte Carlo code PARTRAC to simulate the spectra of secondary electron emissions from this homogeneous and isotropic thin copper foil target. Comparisons with experimental results show general agreement for impact energies >50 eV up to non-relativistic values. The model, however, overestimates the secondary electron yields at lower energies. PMID:21212079

  9. Simulation of secondary electron yields from thin metal foils after fast proton impact.

    PubMed

    Travia, A; Dingfelder, M

    2011-02-01

    Differential and total inelastic cross sections are derived for the interaction between fast protons and Cu. The calculations are done under the non-relativistic plane-wave first-Born approximation and the dielectric theory. A semi-empirical optical oscillator strength density function and a simple linear-momentum dispersion algorithm are used to construct the energy loss function or Bethe surface of the medium. A transport model using these inelastic cross sections is implemented in the Monte Carlo code PARTRAC to simulate the spectra of secondary electron emissions from this homogeneous and isotropic thin copper foil target. Comparisons with experimental results show general agreement for impact energies >50 eV up to non-relativistic values. The model, however, overestimates the secondary electron yields at lower energies. PMID:21212079

  10. 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),…

  11. 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.

  12. 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.

  13. 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.

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

    NASA Astrophysics Data System (ADS)

    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.

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

    NASA Astrophysics Data System (ADS)

    Tessarotto, Massimo; Cremaschini, Claudio

    2016-02-01

    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.

  16. Thermoemission (dust-electron) plasmas: theory of neutralizing charges.

    PubMed

    Vishnyakov, V I; Dragan, G S

    2006-09-01

    Thermoemission plasma--i.e., a system consisting of dust grains and electrons--is studied. In the proposed model, it is assumed that the major part of the electronic gas is uniformly distributed in space and the spatial inhomogeneities of electronic density exist only near the dust grains. The experimental data, well described by the proposed theory, are given. PMID:17025751

  17. 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.

  18. 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)

  19. Non-relativistic approximations to the pion production operator in 4He(p, n π+) 4He

    NASA Astrophysics Data System (ADS)

    Greben, J. M.; Woloshyn, R. M.

    1980-01-01

    Various non-relativistic pion production operators are applied in the study of the 4He(p, nπ +) 4He process. We compare their predictions with fully covariant calculations of the external emission graphs both for pseudovector and pseudoscalar coupling. It is found that the non-relativistic pion production operators cannot reproduce the relativistic results quantitatively, in particular for the pseudoscalar case. The simple static pion production operator gives agreement with the relativistic pseudovector results to within a factor three or four. Adding recoil terms to this static operator has a significant effect on the cross section but does not improve the agreement with the relativistic results. The implications of PCAC and the soft-pion theorem for the relativistic calculation are studied. The uncertainty in the cross section in the soft-pion approach is found to be considerably smaller than the difference between pseudovector and pseudoscalar results or between the relativistic pseudovector result and its non-relativistic approximations.

  20. 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.

  1. Valence Bond Theory of Correlated-Electron Superconductivity

    NASA Astrophysics Data System (ADS)

    Dutta, Tirthankar; Mazumdar, Sumit; Clay, Torsten

    Whether or not the weakly doped Mott-Hubbard semiconductor is superconducting remains controversial. We present a new valence bond theory of correlated-electron superconductivity, that has overlap with the original RVB approach, and yet is substantively different. Superconductivity within the theory emerges from a correlated-electron state in which there is a strong tendency to spin-singlet formation, and where the bandwidth due to pair-tunneling is very large. We show that such a situation occurs far away from the 1/2-filled band, at or near banfilling of 1/4. In the presence of electron-phonon interactions the 1/4-filled band can form a spin-paired CDW state that we have called a paired-electron crystal, and that is a Wigner crystal of pairs. In the presence of frustration the spin-paired bonds become mobile to give a paired-electron liquid, which is a precursor to superconductivity. The superconducting state here is reached from a co-operative effect between electron-electron and electron-phonon interactions, and the theory thus has overlap also with the bipolaron theory of superconductivity. We will present exact numerical calculations on a 4x4 lattice using the valence bond basis to substantiate our conjectures. Supported by DOE Grant DE-FG02-06ER46315 and NSF-CHE-151475.

  2. Thermoemission (dust-electron) plasmas: Theory of neutralizing charges

    NASA Astrophysics Data System (ADS)

    Vishnyakov, V. I.; Dragan, G. S.

    2006-09-01

    Thermoemission plasma—i.e., a system consisting of dust grains and electrons—is studied. In the proposed model, it is assumed that the major part of the electronic gas is uniformly distributed in space and the spatial inhomogeneities of electronic density exist only near the dust grains. The experimental data, well described by the proposed theory, are given.

  3. Quantum mechanical generalization of the balistic electron wind theory

    NASA Astrophysics Data System (ADS)

    Lacina, A.

    1980-06-01

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

  4. 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.

  5. 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)

  6. 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.

  7. 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.

  8. Quantum theory of an electron waiting time clock

    NASA Astrophysics Data System (ADS)

    Dasenbrook, David; Flindt, Christian

    2016-06-01

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

  9. 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.

  10. Theory of the classical electron gas

    NASA Technical Reports Server (NTRS)

    Guernsey, R. L.

    1978-01-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2014-07-01

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

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

    SciTech Connect

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

    2014-07-14

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

  13. Marcus wins nobel prize in chemistry for electron transfer theory

    SciTech Connect

    Levi, B.G.

    1993-01-01

    This article describes the work of Rudolf Marcus of Caltech leading to his receipt of the 1992 Nobel Prize in Chemistry [open quotes]for his contributions to the theory of electron transfer reactions in chemical systems.[close quotes] Applications of Marcus' theory include such diverse phenomena as photosynthesis, electrically conducting polymers, chemiluminescence, and corrosion. Historical aspects of his career are given. 10 refs., 1 fig.

  14. Range optimized theory of electron liquids with application to jellium

    NASA Astrophysics Data System (ADS)

    Donley, James; Pryor, Craig

    2015-03-01

    A simple optimization scheme is used to compute the density-density response function of the 3-D homogeneous electron gas at zero temperature. Higher order terms in the perturbation expansion beyond the random phase approximation are summed approximately by enforcing the constraint that the spin density radial distribution functions be positive. Quantitative comparison is made with previous theory and data from quantum Monte Carlo simulation. Agreement with the available simulation data is good for the entire paramagnetic region. Generalization of the theory to inhomogeneous electron liquids such as in semiconductors will be discussed.

  15. 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.

  16. 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.

  17. 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.

  18. Free Electron Laser Theory Using Two Times Green Function Formalism

    NASA Astrophysics Data System (ADS)

    Takahashi, Hiroshi

    2002-04-01

    In this paper, we present a quatum theory for free electron laser obtained by firstly using the Two time's Green Function method developed by Matsubara for solid physics theory. The dispersion relation for the laser photon obtained is limited to the case of low intensity of the laser due to the decoupling the correlation function in low order. For the analysis of the self-amplified emission (SASE), the high intensity laser radiation which strongly affect the trajectory of the free electron is involved, the use of the classical approximation for laser can formulate the laser radiation with multiple frequency. To get the quantum effects in the high intensity laser, use of the perturbation theory, and the expansion methods of state function using the coherent, squeeze and super-radiant states have discussed.

  19. Optimal-transport formulation of electronic density-functional theory

    NASA Astrophysics Data System (ADS)

    Buttazzo, Giuseppe; De Pascale, Luigi; Gori-Giorgi, Paola

    2012-06-01

    The most challenging scenario for Kohn-Sham density-functional theory, that is, when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated here as an optimal transport (or mass transportation theory) problem, a well-established field of mathematics and economics. In practice, we show that to solve the problem of finding the minimum possible internal repulsion energy for N electrons in a given density ρ(r) is equivalent to find the optimal way of transporting N-1 times the density ρ into itself, with the cost function given by the Coulomb repulsion. We use this link to set the strong-interaction limit of density-functional theory on firm ground and to discuss the potential practical aspects of this reformulation.

  20. Modeling Polymorphic Molecular Crystals with Electronic Structure Theory.

    PubMed

    Beran, Gregory J O

    2016-05-11

    Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals, organic semiconductor materials, foods, and many other applications. Electronic structure methods have become an increasingly important tool for modeling molecular crystals and polymorphism. This article reviews electronic structure techniques used to model molecular crystals, including periodic density functional theory, periodic second-order Møller-Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo. It also discusses the use of these models for predicting a variety of crystal properties that are relevant to the study of polymorphism, including lattice energies, structures, crystal structure prediction, polymorphism, phase diagrams, vibrational spectroscopies, and nuclear magnetic resonance spectroscopy. Finally, tools for analyzing crystal structures and intermolecular interactions are briefly discussed. PMID:27008426

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

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

    PubMed

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

    2014-02-21

    We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals. PMID:24401958

  8. On the non-relativistic limit of a spin- {1}/{2} particle in a classical gravitational field

    NASA Astrophysics Data System (ADS)

    Bäuerle, G. G. A.; Twelker, H. F.

    1985-04-01

    An external gravitational field modifies the description of a spin- {1}/{2} particle in various ways. For instance, the inner product of Dirac wave functions, and the equal-time anti-commutation relations and the canonical energy-momentum tensor of the quantized Dirac field are modified. This has the following consequences. The Dirac-Hamiltonian (2.29) of a spin- {1}/{2} particle in a time-dependent gravitational field is not Hermitian. Furthermore, the Euler-Lagrange equation and the Heisenberg equation for the quantized Dirac field are not consistent. We obviate these deficiencies by the introduction of the η-field as the fundamental variable instead of the Dirac field. At the same time, the non-relativistic limit is most conveniently discussed in the η-description. For this purpose, we introduce a modification of the Foldy-Wouthuysen transformation.

  9. Non-relativistic particle higher-order harmonic radiation based short-wavelength laser and the operation stability

    NASA Astrophysics Data System (ADS)

    Luo, Xiao-Hua; Wu, Mu-Ying; He, Wei; Shao, Ming-Zhu; Luo, Shiyu

    2011-07-01

    Under classical mechanics, the general equation of particle motion in the periodic field is derived. In the dampless case, the existence possibility of the higher-order harmonic radiation is explored by using Bessel function expansion of a generalized trigonometrical function and the multi-scale method. In the damping case, the critical properties and a chaotic behavior are discussed by the Melnikov method. The results show that the use of a higher-order harmonic radiation of non-relativistic particles as a short-wavelength laser source is perfectly possible, and the system's critical condition is related to its parameters. Only by adjusting parameters suitablely, the stable higher-order harmonic radiation with bigger intensity can be obtained.

  10. 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)(+). PMID:22103768

  11. A molecularly based theory for electron transfer reorganization energy

    NASA Astrophysics Data System (ADS)

    Zhuang, Bilin; Wang, Zhen-Gang

    2015-12-01

    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.

  12. A molecularly based theory for electron transfer reorganization energy

    SciTech Connect

    Zhuang, Bilin; Wang, Zhen-Gang

    2015-12-14

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

  13. Electron transfer dynamics: Zusman equation versus exact theory.

    PubMed

    Shi, Qiang; Chen, Liping; Nan, Guangjun; Xu, Ruixue; Yan, YiJing

    2009-04-28

    The Zusman equation has been widely used to study the effect of solvent dynamics on electron transfer reactions. However, application of this equation is limited by the classical treatment of the nuclear degrees of freedom. In this paper, we revisit the Zusman equation in the framework of the exact hierarchical equations of motion formalism, and show that a high temperature approximation of the hierarchical theory is equivalent to the Zusman equation in describing electron transfer dynamics. Thus the exact hierarchical formalism naturally extends the Zusman equation to include quantum nuclear dynamics at low temperatures. This new finding has also inspired us to rescale the original hierarchical equations and incorporate a filtering algorithm to efficiently propagate the hierarchical equations. Numerical exact results are also presented for the electron transfer reaction dynamics and rate constant calculations. PMID:19405605

  14. 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.

  15. 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.

  16. Introduction to the theory of free electron lasers

    SciTech Connect

    Krinsky, S.

    1985-01-01

    We present an introduction to some fundamental aspects of the theory of free electron lasers. Spontaneous radiation emitted by electrons traversing a wiggler magnet is briefly reviewed, and stimulated emission in the low-gain regime is discussed using Colson's pendulum equations and Madey's theorems. The high-gain regime is treated by an extention of the work of Bonifacio, Pellegrini, and Narducci. We introduce dynamical variables to describe the radiation field, and a Hamiltonian formulation of Maxwell's equations is employed. A canonical transformation to the interaction representation factors out the fast time variation of the radiation field, and the slow time dependence is determined by linearized equations for the appropriate collective variables. As an application of this technique we consider self-amplified spontaneous radiation, and we comment upon the relationship between our approach and the use of coupled Vlasov-Maxwell equations.

  17. 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.

  18. 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

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

    SciTech Connect

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

    1993-07-01

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

  20. 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.

  1. 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.

  2. A Reinvestigation of Ramsey's Theory of NMR Coupling

    NASA Astrophysics Data System (ADS)

    Ajith Perera, S.; Bartlett, Rodney J.

    A systematic development of relativistic molecular Hamiltonians and various non-relativistic approximations are presented. Our starting point is the Dirac one-fermion Hamiltonian in the presence of an external electromagnetic field. The problems associated with generalizing [`]Dirac's one-fermion theory' smoothly to more than one fermion are discussed. The description of many-fermion systems within the framework of quantum electrodynamics (QED) will lead to Hamiltonians which do not suffer from the problems associated with the direct extension of [`]Dirac's one-fermion theory' to many-fermion system. An exhaustive discussion of the recent QED developments in the relevant area is not presented, except for cursory remarks for completeness. The non-relativistic form (NRF) of the many-electron relativistic Hamiltonian is developed as the working Hamiltonian. It is used to extract operators for the observables, which represent the response of a molecule to an external electromagnetic radiation field. In this study, our focus is mainly on the operators which eventually were used to calculate the nuclear magnetic resonance (NMR) chemical shifts and indirect nuclear spin-spin coupling constants.

  3. 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.

  4. 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.

  5. Charge and electronic states of cuprite: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Kim, Miyoung

    The bonding characteristics of cuprite have been studied by the using convergent beam electron diffraction (CBED) method. The low-order structure factors are closely related to the valence electron density, and the CBED is one of the most accurate methods of measuring the low order structure factors. The multipole model is used for converting the structure factors into charge density. The multipole expansion takes into account non-spherical valence electron density due to atomic bonding based on the crystal symmetry. The charge transfer from copper to oxygen is determined from the multipole fitting parameters. The hybridization state between 4s-3d orbitals of copper is also estimated. Electronic states of CU2O are investigated by studying the fine structure of the electron-energy loss spectrum (EELS). The cross section of the near edge structure is proportional to the density of state times an atomic transition site-projected matrix element which generally varies slowly in the region of interest. Both the fine structure of Cu- L2'3 and O-K of Cu2O are significantly different from those of CuO, which shows the sensitivity of EELS fine structure to the crystal bonding. Full-potential Linearized Augmented Plane Wave (FLAPW) calculations have been used to compare experimental results with theory. The structure factors and bonding charge density are compared with the results obtained by the CBED method, and the density of states is compared with the EELS. The FLAPW method has also been used in the local density approximations CLDA) to calculate values of the mean inner Coulomb potential V 0 for Si, Ge and MgO. These values are compared with recent measurements by electron holography. The supercell calculations are performed for crystal slabs, so that the effects of different crystal orientations and surface structures on V0 can be evaluated.

  6. The intrapair electron correlation in natural orbital functional theory

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

    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: H2, LiH, and Li2. 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: Li2, Li3+, Li4^{2+}, and H3+. The improvement of PNOF5e over PNOF5 was observed by visualizing the electron densities.

  7. Electron Scattering from Neon Via Effective Range Theory

    NASA Astrophysics Data System (ADS)

    Fedus, Kamil

    2014-12-01

    Elastic cross-sections for electron scattering on neon from 0 energy up to 16 eV are analyzed by an analytical approach to the modified effective range theory (MERT). It is shown that energy and angular variations of elastic differential, integral and momentum transfer cross-sections can be accurately parameterized by six MERT coefficients up to the energy threshold for the first Feshbach resonance. MERT parameters are determined empirically by numerical comparison with large collection of available experimental data of elastic total (integral) cross-sections. The present analysis is validated against numerous electron beams and swarm experiments. The comparison of derived MERT parameters with those found for other noble gases, helium, argon and krypton, is done. The derived scattering length (for the s-partial wave) in neon, 0.227 a 0, agrees well with recent theories; it is small but, differently from Ar and Kr, still positive. Analogue parameters for the p-wave and the d-wave are negative and positive respectively for all the four gases compared.

  8. Current Issues in Electron and Positron Transport Theory

    NASA Astrophysics Data System (ADS)

    Robson, Robert

    2007-10-01

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

  9. 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.

  10. 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.

  11. 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.

  12. Oblique Shock Breakout in Supernovae and Gamma-Ray Bursts. II. Numerical Solutions for Non-relativistic Pattern Speeds

    NASA Astrophysics Data System (ADS)

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

    2014-07-01

    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.

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

    SciTech Connect

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

    2007-10-15

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

  14. 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.

  15. 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

  16. 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. PMID:12535543

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

    SciTech Connect

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

    2010-07-27

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

  18. Differentiability of Lieb functional in electronic density functional theory

    NASA Astrophysics Data System (ADS)

    Lammert, Paul E.

    A solid understanding of the Lieb functional FL is important because of its centrality in the foundations of electronic density functional theory. A basic question is whether directional derivatives of FL at an ensemble-V-representable density are given by (minus) the potential. A widely accepted purported proof that FL is Gâteaux differentiable at EV-representable densities would say, ?yes.? But that proof is fallacious, as shown here. FL is not Gâteaux differentiable in the normal sense, nor is it continuous. By means of a constructive approach, however, we are able to show that the derivative of FL at an EV-representable density ?0 in the direction of ?1 is given by the potential if ?0 and ?1 are everywhere strictly greater than zero, and they and the ground state wave function have square integrable derivatives through second order.

  19. Semidefinite programming formulation of linear-scaling electronic structure theories

    NASA Astrophysics Data System (ADS)

    Veeraraghavan, Srikant; Mazziotti, David A.

    2015-08-01

    We present a linear-scaling approach based on semidefinite programs (SDPs) to compute the density matrix for effective one-electron theories. Traditional methods constrain the density matrix to represent a Slater determinant and hence rely on parameterization or purification. We eliminate the need for such a constraint by performing an energy minimization over all the convex combinations of density matrices representing Slater determinants. By not relying on purification, the SDP approach not only eliminates accumulation error present in some methods but also reduces the amount of truncation error. Sparsity in the Hamiltonian can be exploited to make the SDP approach scale linearly with system size. Crossovers in computational time with a cubically scaling algorithm are demonstrated for one-dimensional hydrogen chains ranging from H50 to H1500.

  20. Quasiclassical Approximation in the Non-Relativistic and Relativistic Problems of Tunneling Ionization of a Hydrogen-Like Atom in a Uniform Electric Field

    NASA Astrophysics Data System (ADS)

    Reity, O. K.; Reity, V. K.; Lazur, V. Yu.

    2016-02-01

    A recurrent scheme for finding the quasiclassical solution of the onedimensional equation obtained after the separation of variables in the Schrödinger equation in parabolic coordinates is derived. The method of quasiclassical localized states is developed for the Dirac equation with an arbitrary axially symmetric potential of barrier type which does not allow complete separation of the variables. By means of the proposed quasiclassical methods the non-relativistic and relativistic wavefunctions for hydrogenlike (H-like) atoms in an external uniform electrostatic field of intensity F are constructed in the classically forbidden and allowed regions. The general analytical expressions of the leading term of the asymptotic behaviour (at small F) of the ionization rate of an H-like atom in the uniform electrostatic field are obtained for the non-relativistic and relativistic cases.

  1. Electrodynamics of a rotating body; Relativistic theory of circular and axial birefringence

    SciTech Connect

    Evans, M.W. . Dept. of Physics)

    1992-09-20

    In this paper, the theory of the electrodynamics of a rotating body is used to show that there exists: circular birefringence purely relativistic origin, composed of dispersive aether drag and residual, ensemble averaged, magnetization; non-relativistic circular birefringence due to the angular velocity of the body in the observer frame; non-relativistic axial birefringence in chiral media due to the angular velocity of the body; second order, relativistic equivalents.

  2. Theory of High Power Electron Cyclotron Resonance Heating.

    NASA Astrophysics Data System (ADS)

    Taylor, Allan Watson

    1987-09-01

    Available from UMI in association with The British Library. Electron cyclotron resonance heating has been successfully used on a series of experiments in an attempt to raise plasma temperatures beyond the constraints of the resistive dissipation which occurs with ohmic heating. Recently progress in gyrotron design has allowed for significant increases in applied microwave power and for the first time a free electron laser will generate high power pulsed radio-frequency waves in the MTX experiment at Lawrence Livermore Laboratory in 1987. Classically the theory of ECRH has been considered by a Fokker-Planck approach and by a quasilinear approach. Both lead to a diffusion equation in velocity space for the distribution function but as the applied power increases the approximations made in these approaches are likely to become unsatisfactory. Adopting a test particle approach we firstly consider modifications to the velocity space diffusion co-efficient at high powers and then dispense with the diffusion equation completely. We begin by deriving averaged particle equations from a Lagrangian formulation which require less computer processor time to integrate than the exact Lorentz-force equations. These have been incorporated in a particle code to simulate ECRH in a tokamak. The results for this code are compared with analytic expressions derived for a modified diffusion coefficient and a probability function P(v,Deltav). We show that for low fields the diffusive form is correct but for higher fields nonlinear effects become important.

  3. Hybrid theory of P-wave electron-Li2+ elastic scattering and photoabsorption in two-electron systems

    NASA Astrophysics Data System (ADS)

    Bhatia, A. K.

    2013-04-01

    In previous papers [Bhatia, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.85.052708 85, 052708 (2012); Bhatia, Phys. Rev. A10.1103/PhysRevA.86.032709 86, 032709 (2012)] electron-hydrogen and electron-He+ P-wave scattering phase shifts were calculated using the hybrid theory. This method is extended to the singlet and triplet electron-Li2+ P-wave scattering in the elastic region, where the correlation functions are of Hylleraas type. The short-range and long-range correlations are included in the Schrödinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. Phase shifts are compared to those obtained by other methods. The present calculation requires very few correlation functions to obtain accurate results which are rigorous lower bounds to the exact phase shifts. The continuum functions obtained in this method are used to calculate photodetachment and photoionization cross sections of two-electron systems H-, He, and Li+. Cross sections of the metastable 1,3S states of He, and Li+ are also calculated. These cross sections are calculated in the elastic region and compared with previous calculations. Using these cross sections, the Maxwellian-averaged radiative-recombination rates at various electron temperatures are also calculated.

  4. 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.

  5. 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

  6. Electron binding energies of anionic alkali metal triatomics from partial fourth order electron propagator theory calculations

    NASA Astrophysics Data System (ADS)

    Ortiz, J. V.

    1988-11-01

    Vertical ionization energies of Li-3, Na-3, LiNa-2, and Li2Na- are calculated with ab initio electron propagator theory. D∞h and C∞v isomers for the heteronuclear triatomics are considered. Two doublet final states with Σ symmetry are considered for each case. Koopmans's theorem, second order, third order, and partial fourth order results form a steadily converging series. Outer valence approximation results are not similar and are probably inferior to the partial fourth order results. Convergence of results with respect to the order of electron interaction in the propagator self-energy and with respect to basis set saturation is achieved to within 0.1 eV.

  7. 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.

  8. Theory of thermal conductivity in the disordered electron liquid

    NASA Astrophysics Data System (ADS)

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

    2016-03-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

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

  11. 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.

  12. 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)

  13. 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)

  14. 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)

  15. 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…

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

    NASA Astrophysics Data System (ADS)

    Berger, Richard; Chapman, Thomas; Brunner, Stephan

    2013-10-01

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

  17. Quantitative tests of a steady state theory of solar wind electrons

    NASA Technical Reports Server (NTRS)

    Feldman, W. C.; Asbridge, J. R.; Bame, S. J.; Gosling, J. T.

    1982-01-01

    A comparison is made of IMP 6, 7 and 8 electron data with the predictions of a solar wind electron steady state theory in which the control of transport by the macroscopic interplanetary electric and magnetic fields, as well as elastic Coulomb collisions with solar wind protons and thermal electrons, is assumed. While a ratio of forward to backward phase density for field-aligned extrathermal electrons of 6:1 is predicted, electron distribution measurements within the high speed solar wind show this ratio to be typically about an order of magnitude larger. A set of solar wind bulk speed anticorrelations predicted by the theory on the basis of a larger set of assumptions cannot be found in the IMP electron data set, so that improved agreement may require such modifications of the theory's assumptions as the inclusion of inelastic Coulomb and/or wave electron collisions.

  18. 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.

  19. 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.

  20. 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...

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

    ERIC Educational Resources Information Center

    Emmons, Mark; Wilkinson, Frances C.

    2001-01-01

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

  2. Theory of multi-electron recoil effects on x-ray lineshapes of metals

    SciTech Connect

    Dow, J. D.; Swarts, C. A.; Bowen, M. A.; Mehreteab, E.; Satpathy, S. S.

    1980-01-01

    Within the change of self-consistent field approximation, x-ray spectra can be considerably richer in many-electron phenomena than once suspected. With the finite number of electrons method, these spectra can be evaluated for realistic electron-hole interactions in free electron metals. Preliminary results indicate that metals with band structure can also be treated this way. However, theories of final-state interactions in metals await the reliable determinations of the screened potential of a core hole in a metal and realistic avaluation of the effects of electron-electron interactions. (GHT)

  3. Theory and measurement of the electron cloud effect.

    SciTech Connect

    Harkey, K. C.

    1999-04-29

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

  4. 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.

  5. 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.

  6. 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.

  7. Magnetically insulated theory with both electron and ion flows

    SciTech Connect

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

    2012-10-15

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

  8. 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…

  9. 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…

  10. 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.

  11. Electron-impact ionization of hydrogenlike ions in QED theory

    SciTech Connect

    Sun, H.-L.; Chang, J.-C.; Hsiao, J.-T.; Lin, S.-F.; Huang, K.-N.

    2010-04-15

    Relativistic cross sections for electron-impact ionization including quantum electrodynamic effects are studied for hydrogenlike ions in the two-potential formalism. Results are compared with other theoretical calculations and experimental data. Effects of the transverse-photon interaction as well as vacuum polarization potential between charges are analyzed. Systematic behaviors along the H-isoelectronic sequence are summarized.

  12. 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

  13. Theory for electron-transfer reactions involving two Marcus surfaces with a different force constant

    SciTech Connect

    Tang, Jau

    1994-02-01

    Theory for electron-transfer reactions at high temperature involving two Marcus parabolic surfaces with a different force constant is presented. The dynamic solvent effects are also considered using the stochastic Liouville equation, assuming an overdamped Debye solvent. An analytical expression for the adiabatic/nonadiabatic electron-transfer rate constant is derived.

  14. Exploration of ultra-fast electron dynamics using time-dependent R-matrix theory

    NASA Astrophysics Data System (ADS)

    van der Hart, Hugo; Rey, Hector; Hassouneh, Ola; Brown, Andrew

    2014-05-01

    When an atom is subjected to an intense laser field, the full atomic response can involve a collective response involving several electrons. This collective response will be affected by electron-electron repulsion, coupling the overall electron dynamics. In order to investigate this dynamics for a multi-electron system from first principles, we have developed time-dependent R-matrix theory. The theory applies the basic principles of R-matrix theory, in which all interactions between all electrons are taken into account close to the nucleus, but exchange interactions are neglected when one electron has become distanced from the parent atom. In this contribution, we will explain the basic principles of this theory and demonstrate its application to ultra-fast dynamics in C+, and harmonic generation in singly ionised noble-gas atoms. Both studies demonstrate that it is important to go beyond the single-active-electron approximation. This research has been supported by EPSRC UK, and by the EU Initial Training Network CORINF.

  15. 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,…

  16. Ballistic electron transport in stubbed quantum waveguides: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Debray, P.; Raichev, O. E.; Vasilopoulos, P.; Rahman, M.; Perrin, R.; Mitchell, W. C.

    2000-04-01

    We present results of experimental and theoretical investigations of electron transport through stub-shaped waveguides or electron stub tuners (ESTs) in the ballistic regime. Measurements of the conductance G as a function of voltages, applied to different gates Vi (i=bottom, top, and side) of the device, show oscillations in the region of the first quantized plateau that we attribute to reflection resonances. The oscillations are rather regular and almost periodic when the height h of the EST cavity is small compared to its width. When h is increased, the oscillations become less regular and broad depressions in G appear. A theoretical analysis, which accounts for the electrostatic potential formed by the gates in the cavity region, and a numerical computation of the transmission probabilities successfully explains the experimental observations. An important finding for real devices, defined by surface Schottky gates, is that the resonance minima result from size quantization along the transport direction of the EST.

  17. 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.

  18. 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

  19. 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.

  20. 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

  1. 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

  2. Theory of proton neutralization based on the Kleber-Zwiegel model of screening electron pickup

    NASA Astrophysics Data System (ADS)

    Kato, M.; Ohtsuki, Y.-H.

    1998-02-01

    The Kleber-Zwiegel (KZ) model for proton neutralization, in which some electron is picked up from the screening electron cloud around the proton, has been reformulated in terms of quantum field theory of solids. Using the reformulated KZ model, the cases of an Al (high electron density case) and a Cs (low electron density) metal are investigated within the Thomas-Fermi approximation for the screening effects. For high electron density metals, the resonant neutralization is a predominant process and it can be regarded as an electron pickup process from the screening electron cloud in the surface region. In contrast, for low electron density metals, it appears that the Auger neutralization, which is disregarded in the KZ model, cannot be neglected.

  3. Theory for two dimensional electron emission between parallel flat electrodes

    NASA Astrophysics Data System (ADS)

    Torres-Cordoba, Rafael

    2009-12-01

    The electron emission in space charge is limited for the case of a planar cathode; such emission is generated by using an approximation that models electric field formation by a dipole, which generates an oscillatory symmetrical density current j(x ), minimum value is moved around the origin and calculated throughout the Poisson equation. Such value has been previously calculated based upon the already stated conditions for the two dimensional (2D) case. In our matter under study, it is stated that a symmetric oscillatory potential, namely, μ(x ,y) is invariably generated; because of that the boundary conditions represented by both a barrier potential and a square potential will satisfy this potential as well. For the case of the square potential, it is taking into account either a potential is attractive or repulsive. In this study one of the principal problems is discussed. It is when the space charge creates a potential barrier that prohibits steady-state beam propagation. In this paper it is claimed to have found the boundary conditions that fully satisfy the potential, and the potential satisfies approximately the Poisson equation for the 2D case, and the electron emission is generated through a finite strip due to electrical dipole formation.

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

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

    Vortex formation and propagation are observed in kinetic particle-in-cell (PIC) simulations of magnetic pushing in the plasma opening switch. These vortices are studied here within the electron-magnetohydrodynamic (EMHD) approximation using detailed analytical modeling. PIC simulations of these vortices have also been performed. Strong v ×B forces in the vortices give rise to significant charge separation, which necessitates the use of the EMHD approximation in which ions are fixed and the electrons are treated as a fluid. A semi-analytic model of the vortex structure is derived, and then used as an initial condition for PIC simulations. Density-gradient-dependent vortex propagation is then examined using a series of PIC simulations. It is found that the vortex propagation speed is proportional to the Hall speed vHall≡cB0/4πneeLn. When ions are allowed to move, PIC simulations show that the electric field in the vortex can accelerate plasma ions, which leads to dissipation of the vortex. This electric field contributes to the separation of ion species that has been observed to occur in pulsed-power experiments with a plasma-opening switch.

  5. Perturbation theory calculations for an electron-ion system.

    SciTech Connect

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

    2004-01-01

    In previous work, we have calculated the expansion of the pressure P of an electron-ion system. This expansion is in powers of the electron charge e. We extended the expansion by adding the e{sup 4} term and gave results for general ion charge Z and general de Broglie density {zeta}. In our present work we now have obtained the expansions for the internal energy U, and the potential and kinetic energy. In addition we have obtained expansions for several, dimensionless, thermodynamic quantities which depend on derivatives of the aforementioned quantities. They are the Griineisen's parameter, {Lambda} = {Omega}({partial_derivative}p/{partial_derivative}U)|{sub {Omega}} where {Omega} is the volume, the adiabatic exponent {gamma} = {Lambda} = (T/P)({partial_derivative}P/{partial_derivative}T)|{sub {Omega}}-({Omega}/P)({partial_derivative}P/{partial_derivative}{Omega}){sub T} where T is the temperature, and the dimensionless specific heat g = P{Omega}/[T({partial_derivative}U/{partial_derivative}T)|{sub {Omega}}]. These quantities are of interest in the hydrodynamic behavior of fluids, and, in particular, shock and release wave features.

  6. 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.

  7. 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)].

  8. 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)]. PMID:26871330

  9. 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%.

  10. 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.

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

    PubMed

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

    2015-05-19

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

  12. A theory of elementary photophysical processes with the participation of excess electrons in polar liquids

    NASA Astrophysics Data System (ADS)

    Misurkin, I. A.; Titov, S. V.

    2008-10-01

    The main concepts of the new theory of processes with the participation of excess electrons in polar liquids are considered. The theory takes into account that (1) polar liquids are electrostatically inhomogeneous (local potentials on molecules are different) and (2) a molecule can accept an electron for a short time to produce an anion in an unstable state with a certain energy and lifetime. A discrete model of a substance consisting of molecules with constant dipole moments is used. Excess electrons in a liquid are described by energy distribution density, and the behavior of electrons, by quantum mechanics equations. The experimental data on the photoionization of water and aqueous solutions of salts and the low threshold energy of photons (˜6.5 eV) at which solvated electrons appear in water are explained. The absorption spectra of water with excess electrons at the first and subsequent time moments after their photogeneration are reproduced theoretically. The dependence of the photoemission of solvated electrons from potassium-ammonia solutions on the energy of photons is interpreted. The continuous spectrum of spontaneous radiation of solvated electrons in liquid ammonia and water is calculated. The optical absorption spectra of solvated electrons in such polar liquids as water and ammonia are reproduced.

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

    NASA Technical Reports Server (NTRS)

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

    1973-01-01

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

  14. Renormalization theory of beam-beam interaction in electron-positron colliders

    SciTech Connect

    Chin, Y.H.

    1989-07-01

    This note is devoted to explaining the essence of the renormalization theory of beam-beam interaction for carrying out analytical calculations of equilibrium particle distributions in electron-positron colliding beam storage rings. Some new numerical examples are presented such as for betatron tune dependence of the rms beam size. The theory shows reasonably good agreements with the results of computer simulations. 5 refs., 6 figs.

  15. Linear theory of the electron cyclotron maser based on TM circular waveguide mode

    SciTech Connect

    Jiao Chongqing; Luo Jirun

    2006-07-15

    A linear theory of the electron cyclotron maser, which is applicable to any TM circular waveguide mode, is developed by using Laplace transforms. This theory can be used to analyze the linear behaviors of both the TM mode gyrotron traveling wave tube (gyro-TWT) and the TM mode gyrotron backward wave oscillator (gyro-BWO). Numerical results show that, although the TM mode is less effective than the TE mode for the gyro-TWT interaction, the TM mode may be as effective as the TE mode for the gyro-BWO interaction, even in the case of weak relativistic electron energy.

  16. ELECTRON CYCLOTRON CURRENT DRIVE IN DIII-D: EXPERIMENT AND THEORY

    SciTech Connect

    PRATER,R; PETTY,CC; LUCE,TC; HARVEY,RW; CHOI,M; LAHAYE,RJ; LIN-LIU,Y-R; LOHR,J; MURAKAMI,M; WADE,MR; WONG,K-L

    2003-07-01

    A271 ELECTRON CYCLOTRON CURRENT DRIVE IN DIII-D: EXPERIMENT AND THEORY. Experiments on the DIII-D tokamak in which the measured off-axis electron cyclotron current drive has been compared systematically to theory over a broad range of parameters have shown that the Fokker-Planck code CQL3D provides an excellent model of the relevant current drive physics. This physics understanding has been critical in optimizing the application of ECCD to high performance discharges, supporting such applications as suppression of neoclassical tearing modes and control and sustainment of the current profile.

  17. 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.

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

    SciTech Connect

    Guido, Ciro A. Cortona, Pietro; Adamo, Carlo; Institut Universitaire de France, 103 Bd Saint-Michel, F-75005 Paris

    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.

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

    PubMed

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2011-10-21

    We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. PMID:22029294

  1. Phonon frequencies and elastic constants of cubic Pu from electronic structure theory

    SciTech Connect

    Straub, G.K.

    1996-11-01

    The phonon frequencies and elastic constants of plutonium are calculated using a model for the electronic structure that treats the valance electrons as a pseudopotential and the f-electrons in tight-binding theory. An effective interaction between ions is presented with electron screening treated in the Thomas-Fermi approximation and the f-electrons contributing bonding and repulsive terms to the potential. The phonon frequencies and elastic constants are calculated using the face-centered cubic lattice structure for both the {alpha}-, and {delta}-phases of Pu. The electronic structure predicts the qualitative behavior of the elastic constants and the transverse branches of the phonon dispersion curves in agreement with experimental values of the elastic constants for B-phase Pu.

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

    PubMed

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

    2007-04-21

    A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories for the calculation of frequency-dependent molecular response properties and excitation energies is presented, based on a nonredundant exponential parametrization of the one-electron density matrix in the atomic-orbital basis, avoiding the use of canonical orbitals. The response equations are solved iteratively, by an atomic-orbital subspace method equivalent to that of molecular-orbital theory. Important features of the subspace method are the use of paired trial vectors (to preserve the algebraic structure of the response equations), a nondiagonal preconditioner (for rapid convergence), and the generation of good initial guesses (for robust solution). As a result, the performance of the iterative method is the same as in canonical molecular-orbital theory, with five to ten iterations needed for convergence. As in traditional direct Hartree-Fock and Kohn-Sham theories, the calculations are dominated by the construction of the effective Fock/Kohn-Sham matrix, once in each iteration. Linear complexity is achieved by using sparse-matrix algebra, as illustrated in calculations of excitation energies and frequency-dependent polarizabilities of polyalanine peptides containing up to 1400 atoms. PMID:17461615

  3. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

    PubMed

    Subotnik, Joseph E; Sodt, Alex; Head-Gordon, Martin

    2008-01-21

    Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scaling. That theory selected which orbitals to correlate based only on the distances between the centers of different, localized orbitals, and the approximate potential energy surfaces were characterized as smooth using only visual identification. This paper now extends our previous algorithm in three important ways. First, locality is now based on both the distances between the centers of orbitals as well as the spatial extent of the orbitals. We find that, by accounting for the spatial extent of a delocalized orbital, one can account for electronic correlation in systems with some electronic delocalization using fast correlation methods designed around orbital locality. Second, we now enforce locality on not just the amplitudes (which measure the exact electron-electron correlation), but also on the two-electron integrals themselves (which measure the bare electron-electron interaction). Our conclusion is that we can bump integrals as well as amplitudes, thereby gaining a tremendous increase in speed and paradoxically increasing the accuracy of our LCCSD approach. Third and finally, we now make a rigorous definition of chemical smoothness as requiring that potential energy surfaces not support artificial maxima, minima, or inflection points. By looking at first and second derivatives from finite difference techniques, we demonstrate complete chemical smoothness of our potential energy surfaces (bumping both amplitudes and integrals). These results are significant both from a theoretical and from a computationally practical point of view. PMID:18205484

  4. Density functional theory for low-energy electron-molecule scattering

    NASA Astrophysics Data System (ADS)

    Burke, Kieron; Wasserman, Adam

    2004-09-01

    Time-dependent density functional theory (TDDFT) is becoming popular as an approach to time-dependent electronic problems[1]. In the weak field regime, TDDFT predicts electronic transition frequencies and optical spectra of atoms, molecules, clusters, and solids, with an accuracy comparable to high-level wavefunction calculations at a fraction of the computational cost[2]. For large systems, TDDFT is the method of choice. Given the importance of correlation effects in low-energy electron-molecule scattering, extracting scattering amplitudes from TDDFT appears desirable. I will review this background, and outline how this can be done[3]. Detailed results will be shown by Wasserman in another talk. [1] Time-Dependent Density Functional Theory, M.A.L. Marques and E.K.U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004). [2] Time-dependent density functional theory in quantum chemistry, F. Furche and K. Burke, to appear in 1st vol. of Annu. Rev. of Computational Chemistry (2004) [3] Electron-molecule scattering from time-dependent density functional theory A. Wasserman, N.T. Maitra, and K. Burke, submitted (see http:dft.rutgers.edu/pubs/publist.html).

  5. 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.

  6. 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.

  7. Improved Ligand-Field Theory with Effect of Electron-Phonon Interaction

    NASA Astrophysics Data System (ADS)

    Ma, Dong-Ping; Chen, Ju-Rong

    2005-03-01

    Traditional ligand-field theory has to be improved by taking into account both ``pure electronic'' contribution and electron-phonon interaction one (including lattice-vibrational relaxation energy). By means of improved ligand-field theory, R1, R2, R'3, R'2, and R'1 lines, U band, ground-state zero-field-splitting (GSZFS), and ground-state g factors of ruby and/or GSGG: Cr3+ as well as thermal shifts of GSZFS, R1 line and R2 line of ruby have been calculated. The results are in very good agreement with the experimental data. Moreover, it is found that the value of cubic-field parameter given by traditional ligand-field theory is inappropriately large. For thermal shifts of GSZFS, R1 line and R2 line of ruby, several conclusions have also been obtained.

  8. Application of the many-electron weak-field asymptotic theory of tunneling ionization to atoms

    NASA Astrophysics Data System (ADS)

    Tolstikhina, Inga Yu.; Morishita, Toru; Tolstikhin, Oleg I.

    2014-11-01

    The many-electron weak-field asymptotic theory (ME-WFAT) of tunneling ionization [Tolstikhin et al., Phys. Rev. A 89, 013421 (2014), 10.1103/PhysRevA.89.013421] is applied to atoms. The procedure to extract the asymptotic coefficient of a Dyson orbital needed to implement the ME-WFAT from many-electron wave functions given by a linear combination of Slater determinants composed of one-electron orbitals, as is typically the case in practical atomic structure calculations, is discussed. It is shown that in the one-configuration approximation such wave functions enable one to consistently implement the theory and calculate the ionization rate. The effect of relaxation of the ionic orbitals and the dependence of the rate on the total orbital momentum and spin states of the atom and ion are considered. However, wave functions constructed by mixing several electronic configurations, maybe more accurate in some sense, do not have the correct asymptotic behavior required for implementing the ME-WFAT. The theory is illustrated by calculations for atoms of the first three periods with the use of one-electron orbitals obtained by the Hartree-Fock method.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

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

    NASA Technical Reports Server (NTRS)

    Barbosa, D. D.

    1994-01-01

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

  15. 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

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

    NASA Astrophysics Data System (ADS)

    Patrick, Christopher E.; Giustino, Feliciano

    2014-09-01

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

  17. Tests of Theory in Rydberg States of One-Electron Ions

    NASA Astrophysics Data System (ADS)

    Tan, Joseph N.; Mohr, Peter J.

    Comparison of optical frequency measurements to predictions of quantum electrodynamics (QED) for Rydberg states of one-electron ions can test theory and allow new determinations of constants of nature to be made. Simplifications in the QED theory of high-angular-momentum states reduces the uncertainty in the prediction of transition frequencies to a level where a new value of the Rydberg constant which is independent of the proton radius can be determined. Since the energy-level spacing between neighbouring Rydberg states grows as the square of the nuclear charge number, it is possible to study transitions with optical frequencies that are accessible to femtosecond laser frequency combs. Recently at the US National Institute of Standards and Technology (NIST), highly charged ions (including bare nuclei) created in an Electron Beam Ion Trap (EBIT) were extracted and captured in a novel compact Penning trap. An ongoing experiment aims to produce one-electron ions isolated in an ion trap designed for laser spectroscopy. Tests of theory in a regime free of nuclear effects would be valuable in shedding light on the puzzle surrounding the large discrepancy in the value of the proton radius inferred from the observed Lamb shift in muonic hydrogen as compared to the value deduced from hydrogen and deuterium spectroscopy and electron scattering measurements.

  18. Lorentz Gauge Theory and Spinor Interaction

    NASA Astrophysics Data System (ADS)

    Carlevaro, Nakia; Lecian, Orchidea Maria; Montani, Giovanni

    A gauge theory of the Lorentz group, based on the different behavior of spinors and vectors under local transformations, is formulated in a flat space-time and the role of the torsion field within the generalization to curved space-time is briefly discussed. The spinor interaction with the new gauge field is then analyzed assuming the time gauge and stationary solutions, in the non-relativistic limit, are treated to generalize the Pauli equation.

  19. Many-Body Perturbation Theory of the Effective Electron-Electron Interaction for Open-Shell Atoms

    NASA Astrophysics Data System (ADS)

    Morrison, John; Salomonson, Sten

    1980-01-01

    The effective-operator form of many-body theory is reviewed and applied to the calculation of the effective interaction of electrons in an open-shell atom. Numerical results are given for the 1s22s22p2 configuration of carbon. The effect of correlation upon the interaction of the 2p electrons of this configuration is represented by effective two-body operators of the form ΣakTk(1) · Tk(2). These operators are evaluated using angular-momentum diagrams and solving numerically a two-particle equation for the linear combination of excited states which contribute to the Goldstone diagrams. The effect of the operators of even rank is to depress the values of the two-electron Slater integrals Fk(2p, 2p) below their Hartree-Fock values. The two-body operator of odd rank does not appear in the Hartree-Fock theory. Our second-order values of the Slater integrals agree quite well with experiment but the value which we obtain of the coefficient of odd rank is much too small. This is partly due to a large cancellation which occurs for the contribution of the outer 2s2, 2s2p, 2p2 pair excitations. In order to study the convergence properties of the theory and to obtain more accurate values of the interaction integrals, we consider the higher-order terms in the perturbation expansion. An important family of two-particle effects is included to all orders by solving the pair equations iteratively until self-consistency is achieved. A more accurate description of the electron-electron interaction is obtained in this way. There are three additional families of wave-operator diagrams which can have an important effect. One family has an additional open-shell line which polarizes a closed-, open-, or excited orbital. There are also the coupled-cluster diagrams and a family of diagrams involving two polarizing open-shell lines, which appears first in fourth order. All of these diagrams can be included in our iterative scheme and they include all possible two-particle effects to self-consistency.

  20. 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)-,

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

    NASA Astrophysics Data System (ADS)

    Monserrat, Bartomeu

    2016-03-01

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

  2. Electron-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.

  3. 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).

  4. 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.

  5. 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.

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

    NASA Technical Reports Server (NTRS)

    Weatherford, Charles A.

    1993-01-01

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

  7. 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

  8. Theory for electron and hole transport in HgTe-CdTe superlattices

    NASA Astrophysics Data System (ADS)

    Meyer, J. R.; Arnold, D. J.; Hoffman, C. A.; Bartoli, F. J.; Ram-Mohan, L. R.

    1991-10-01

    We present results of the first detailed theory for electron and hole transport in HgTe-CdTe superlattices. The calculations incorporates the superlattice band structure in full generality, and also treats multi-well scattering and screening processes which have been ignored in previous theories. It is predicted that whereas the electron and hole mobilities should be nearly equal at low temperatures, the hole mobility falls far below the electron value at somewhat higher temperatures due to the extreme nonparabolicity of the valence band. This prediction is entirely consistent with experimental results reported previously. Excellent quantitative agreement with the data over a broad temperature range is achieved if interface roughness scattering is considered in addition to ionized impurity scattering, acoustic and optical phonon scattering, and electron-hole scattering. It is pointed out that low-temperature electron mobilities for a number of thin-well HgTe-CdTe superlattices follow the d6W dependence expected for the interface roughness mechanism.

  9. 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.

  10. Ampère forces considered as collective non-relativistic limit of the sum of all Lorentz interactions acting on individual current elements: possible consequences for electromagnetic discharge stability and tokamak behaviour

    NASA Astrophysics Data System (ADS)

    Rambaut, M.; Vigier, J. P.

    1990-08-01

    The Ampère-Weber potential associated with the Ampère forces recently experimentally established between current elements is shown to be deductible, as non-relativistic approximation, from the sum of a particular relativistic representation of the Lienart-Wiechert four-vector potentials acting on a mixture of extended, individual, positively and negatively charged particle source components. Some consequences on the physical stability of e.m. currents both in solids, liquids and plasmas (tokamaks) are briefly discussed.

  11. Non-Markovian theory for the waiting time distributions of single electron transfers.

    PubMed

    Welack, Sven; Yan, YiJing

    2009-09-21

    We derive a non-Markovian theory for waiting time distributions of consecutive single electron transfer events. The presented microscopic Pauli rate equation formalism couples the open electrodes to the many-body system, allowing to take finite bias and temperature into consideration. Numerical results reveal transient oscillations of distinct system frequencies due to memory in the waiting time distributions. Memory effects can be approximated by an expansion in non-Markovian corrections. This method is employed to calculate memory landscapes displaying preservation of memory over multiple consecutive electron transfers. PMID:19778104

  12. 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.

  13. Green's function theory of orbital magnetic moment of interacting electrons in solids

    NASA Astrophysics Data System (ADS)

    Aryasetiawan, F.; Karlsson, K.; Miyake, T.

    2016-04-01

    A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green's function method. The formula factorizes into two parts, a part that contains the information about the one-particle band structure of the system and a part that contains the effects of exchange and correlations carried by the Green's function. The derived formula provides a convenient yet rigorous means of including the effects of exchange and correlations beyond the commonly used local density approximation of density functional theory.

  14. 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.

  15. 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.

  16. Time-Dependent Electronic Populations in Fragment-Based Time-Dependent Density Functional Theory.

    PubMed

    Mosquera, Martín A; Wasserman, Adam

    2015-08-11

    Conceiving a molecule as being composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient algorithms can be proposed to address problems in the description of chemical bond formation and breaking. We present a formally exact time-dependent density functional theory for the electronic dynamics of molecular fragments with a variable number of electrons. This new formalism is an extension of previous work [Phys. Rev. Lett. 111, 023001 (2013)]. We also introduce a stable density-inversion method that is applicable to time-dependent and ground-state density functional theories and their extensions, including those discussed in this work. PMID:26574438

  17. 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.

  18. Density functional theory studies on the electronic and vibrational spectra of octaethylporphyrin diacid.

    PubMed

    Li, Zun-Yun; Wang, Hai-Long; Lu, Tong-Tong; He, Tian-Jing; Liu, Fan-Chen; Chen, Dong-Ming

    2007-08-01

    The ground-state structure and electronic and vibrational spectra of octaethylporphyrin diacid (H4OEP2+) have been studied with the density functional theory. The geometrical parameters computed with B3LYP, PBE1PBE and mPW1PW91 functionals and 6-31G* basis sets are well consistent with the experimental values. Electronic absorption spectrum of H4OEP2+ has been studied with the time-dependent DFT method, and the calculated excitation energies and oscillator strengths are compared with the experimental results. The Raman and IR spectra of H4OEP2+ and the Raman spectrum of its N-deuterated analogue (D4OEP2+) were measured. The observed Raman and IR bands have been assigned based on the frequency calculations at the B3LYP/6-31G* level of theory. PMID:17142087

  19. 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.

  20. Electronic and magnetic structure of transition-metal carbodiimides by means of GGA+U theory.

    PubMed

    Xiang, Hongping; Dronskowski, Richard; Eck, Bernhard; Tchougréeff, Andrei L

    2010-11-25

    The electronic structures and magnetic properties of MNCN (M = Fe, Co, and Ni) have been investigated by density-functional theory including explicit electronic correlation through an ad hoc Coulomb potential (GGA+U). The results evidence CoNCN and NiNCN as type-II anti-ferromagnetic semiconductors (that is, intralayer ferromagnetic and interlayer anti-ferromagnetic), in accordance with experimental observations. Just like the prototype MnNCN, the MNCN phases, with M = Ni and Co, thus resemble the corresponding MO monoxides with respect to their magnetic and transport properties. By contrast, FeNCN remains (semi)metallic even upon applying a strong Coulomb correlation potential. This, most probably, is in contradiction with its observed optical transparency and expected insulating behavior and points toward a serious density-functional theory problem. PMID:21038908

  1. On the weak field approximation of the de Sitter gauge theory of gravity

    NASA Astrophysics Data System (ADS)

    Ma, Meng-Sen; Huang, Chao-Guang

    2013-01-01

    The weak field approximation of a model of de Sitter gauge theory of gravity is studied in two cases. Without torsion and spin current, the model cannot give the right non-relativistic approximation unless the density is a constant. With small torsion, a satisfactory Newtonian approximation can be obtained.

  2. 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. PMID:27115776

  3. 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!

  4. 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

  5. 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.

  6. 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.

  7. 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).

  8. 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

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

    NASA Astrophysics Data System (ADS)

    Sims, Hunter Robert

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

  10. Unravelling electronic and structural requisites of triplet-triplet energy transfer by advanced electron paramagnetic resonance and density functional theory

    NASA Astrophysics Data System (ADS)

    Di Valentin, M.; Salvadori, E.; Barone, V.; Carbonera, D.

    2013-10-01

    Advanced electron paramagnetic resonance (EPR) techniques, in combination with Density Functional theory (DFT), have been applied to the comparative study of carotenoid triplet states in two major photosynthetic antenna complexes, the Peridinin-chlorophyll a-protein of dinoflagellates and the light-harvesting complex II of higher plants. Carotenoid triplet states are populated by triplet-triplet energy transfer (TTET) from chlorophyll molecules to photoprotect the system from singlet oxygen formation under light-stress conditions. The TTET process is strongly dependent on the relative arrangement and on the electronic properties of the triplet states involved. The proposed spectroscopic approach exploits the concept of spin conservation during TTET, which leads to recognisable spin polarisation effects in the time-resolved and field-swept echo-detected EPR spectra. The electron spin polarisation produced at the carotenoid acceptor site depends on the initial polarisation of the chlorophyll donor and on the relative geometrical arrangement of the donor-acceptor zero-field splitting axes. We have demonstrated that a proper analysis of the spectra in the framework of spin angular momentum conservation allows to derive the pathways of TTET and to gain insight into the structural requirements of this mechanism for those antenna complexes, whose X-ray structure is available. We have further proved that this method, developed for natural antenna complexes of known X-ray structure, can be extended to systems lacking structural information in order to derive the relative arrangement of the partners in the energy transfer process. The structural requirements for efficient TTET, obtained from time-resolved and pulse EPR, have been complemented by a detailed description of the electronic structure of the carotenoid triplet state, provided by pulse Electron-Nuclear DOuble Resonance (ENDOR) experiments. Triplet-state hyperfine couplings of the α- and β-protons of the

  11. First-Principles Theory of Momentum Dependent Local Ansatz Approach to Correlated Electron System

    NASA Astrophysics Data System (ADS)

    Chandra, Sumal; Kakehashi, Yoshiro

    2016-06-01

    We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the Rayleigh-Schrödinger perturbation theory in the weak correlation limit, and describes quantitatively the ground state and related low-energy excitations in solids. The theory has been applied to the paramagnetic Fe. The role of electron correlations on the energy, charge fluctuations, amplitude of local moment, momentum distribution functions, as well as the mass enhancement factor in Fe has been examined as a function of Coulomb interaction strength. It is shown that the inter-orbital charge-charge correlations between d electrons make a significant contribution to the correlation energy and charge fluctuations, while the intra-orbital and inter-orbital spin-spin correlations make a dominant contribution to the amplitude of local moment and the mass enhancement in Fe. Calculated partial mass enhancements are found to be 1.01, 1.01, and 3.33 for s, p, and d electrons, respectively. The averaged mass enhancement 1.65 is shown to be consistent with the experimental data as well as the recent results of theoretical calculations.

  12. 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.

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

    PubMed

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

    2014-11-14

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S0 state and the doubly-excited S2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation. PMID:25399137

  14. 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

  15. Density Functional Theory of Structural and Electronic Properties of III-N Semiconductors

    SciTech Connect

    Guerel, H. Hakan; Akinci, Oezden; Uenlue, Hilmi

    2010-11-01

    In this wok, we present the density functional theory (DFT) calculations of cubic III-N based semiconductors by using the full potential linear augmented plane-wave method plus local orbitals as implemented in the WIEN2k code. Our aim is to predict the pressure effect on structural and electronic properties of III-N binaries and ternaries. Results are given for structural properties (e.g., lattice constant, elastic constants, bulk modulus, and its pressure derivative) and electronic properties (e.g., band structure, density of states, band gaps and band widths) of GaAs, GaN, AlN, and InN binaries and GaAsN ternaries. The proposed model uses GGA exchange-correlation potential to determine band gaps of semiconductors at {Gamma}, L and X high symmetry points of Brillouin zone. The results are found in good agreement with available experimental data for structural and electronic properties of these semiconductors.

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

    DOE PAGESBeta

    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

  17. 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

  18. 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.

  19. Relativistic theory for radiative forward electron emission in heavy ion-atom encounters

    NASA Astrophysics Data System (ADS)

    Jakubaßa-Amundsen, Doris; Müller, Robert; Surzhykov, Andrey; Yerokhin, Vladimir

    2014-12-01

    The forward electron emission with simultaneous photon production during the scattering of relativistic, highly stripped projectiles from light target atoms is calculated within the Dirac theory. The method of calculation is a simplification of the impulse approximation and is based on the relation of the cross section for radiative capture to continuum of loosely bound electrons to the frame-transformed electron bremsstrahlung cross section. It is demonstrated that such an approximation is well justified in a large region of energies and photon emission angles, with the exception of the extreme forward and backward emission and the soft-photon energy limit. The cusp spectrum and the corresponding angular distribution are compared to recent experimental data for the collision system 90.38 MeV/amu U88+ + N2.

  20. 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.

    2016-03-01

    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.

  1. 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.

  2. Nonlinear theory of electron neutralization waves in ions beams with dissipation

    NASA Technical Reports Server (NTRS)

    Wilhelm, H. E.

    1974-01-01

    An analytical theory of nonlinear neutralization waves generated by injection of electrons from a grid in the direction of a homogeneous ion beam of uniform velocity and infinite extension is presented. The electrons are assumed to interact with the ions through the self-consistent space charge field and by strong collective interactions, while diffusion in the pressure gradient is disregarded (zero-temperature approximation). The associated nonlinear boundary-value problem is solved in closed form by means of a von Mises transformation. It is shown that the electron gas moves into the ion space in the form of a discontinuous neutralization wave, which exhibits a periodic field structure (incomplete neutralization). This periodic wave structure is damped out by intercomponent momentum transfer - i.e., after a few relaxation lengths a quasi-neutral plasma results.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. DISSIPATION WAVENUMBERS FOR TURBULENCE IN ELECTRON-POSITRON PLASMAS

    SciTech Connect

    Peter Gary, S.; Roytershteyn, Vadim S.; Karimabadi, Homa E-mail: roytersh@lanl.gov

    2009-08-20

    Many astrophysical systems involve turbulent electron-positron plasmas. Linear kinetic theory of electromagnetic fluctuations in homogeneous, magnetized, collisionless, non-relativistic electron-positron plasmas predicts that two lightly damped modes propagate at relatively long wavelengths: an Alfven-like mode with dispersion {omega}{sub r}=k{sub ||}v-tilde{sub A} and a magnetosonic-like mode with dispersion {omega}{sub r}{approx_equal}kv-tilde{sub A} if {beta} {sub e} << 1. Here, v-tilde{sub A} is the Alfven speed in an electron-positron plasma and || refers to the direction parallel to the background magnetic field B{sub o}. The dissipation wavenumber k{sub d} is defined as the value of k at which the damping rate equals the rate of energy transfer by the turbulent cascade. Using linear theory and a basic turbulent cascade model, k{sub d} is predicted for turbulence at propagation quasi parallel to B{sub o}, for quasi-perpendicular magnetosonic-like turbulence, and for quasi-perpendicular Alfven-like turbulence. In the latter case, the model predicts that an increase in the turbulent energy should correspond to an increase in k{sub d} . The assumptions and predictions of the model may be tested by particle-in-cell simulations.

  9. Electron Correlation in 4-Component Relativistic Calculations

    NASA Technical Reports Server (NTRS)

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

    1994-01-01

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

  10. 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.

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

    NASA Astrophysics Data System (ADS)

    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 25μm thick. For thin films, the theory gives a validity condition for Beer's law. For thick films, a variant of Molière's theory [V. G. Molière, 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 [tln(e1-2γt/τ)]-1 where t is the path length of the beam, τ is the mean free path for elastic scattering, and γ 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.

  12. Semidefinite programming applications to Hartree-Fock and linear scaling electronic structure theories

    NASA Astrophysics Data System (ADS)

    Veera Raghavan, Srikant

    Semidefinite programming (SDP) is a relatively modern subfield of convex optimization which has been applied to many problems in the reduced density matrix (RDM) formulation of electronic structure. SDPs deal with minimization (or maximization) of linear objective functions of matrices, subject to linear equality and inequality constraints and positivity constraints on the eigenvalues of the matrices. Energies of chemical systems can be expressed as linear functions of RDMs, whose eigenvalues are electron occupation numbers or their products which are expected to be non-negative. Therefore, it is perhaps not surprising that SDPs fit rather naturally in the RDM framework in electronic structure. This dissertation presents SDP applications to two electronic structure theories. The first part of this dissertation (chaps. 1-3) reformulates Hartree-Fock theory in terms of SDPs in order to obtain upper and lower bounds to global Hartree-Fock energies. The upper and lower bounds on the energies are frequently equal thereby providing a first-ever certificate of global optimality for many Hartree-Fock solutions. The SDP approach provides an alternative to the conventional self-consistent field method of obtaining Hartree-Fock energies and densities with the added benefit of global optimality or a rigorous lower bound. Applications are made to the potential energy curves of (H 4)2, N2, C2, CN, Cr2 and NO2. Energies of the first-row transition elements are also calculated. In chapter 4, the effect of using the Hartree-Fock solutions that we calculate as references for coupled cluster singles doubles calculations is presented for some of the above molecules. The second part of this dissertation (chap. 5) presents a SDP approach to electronic structure methods which scale linearly with system size. Linear scaling electronic structure methods are essential in order to make calculations on large systems feasible. Among these methods the so-called density matrix based ones seek to

  13. 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.

  14. 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

  15. 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.

  16. Fully kinetic plasma-sheath theory for a cold-electron emitting surface

    NASA Astrophysics Data System (ADS)

    Ordonez, C. A.

    1992-04-01

    The fully kinetic, one-dimensional, plasma-sheath theory by Schwager and Birdsall [Phys. Fluids B 2, 1057 (1990)] is further developed. A cold-electron emitting surface is included and a three-dimensional plasma is considered. The sheath potential is not assumed to equal the floating potential so that the theory applies to a current-carrying sheath. Appropriate values are found for higher-order moments of the velocity distribution which depend on the three-dimensional velocity distribution width. Distribution functions in terms of energy and angle are derived. The (effective) temperature, the total energy flux, and the heat flux are evaluated in terms of exact analytic functions. The normalized magnitude of the floating potential for a deuterium plasma with equal ion and electron temperatures is calculated to be ψf=3.2 for δ=0 and ψf=1.8 for δ=0.75 where δ is the electron emission coefficient. The normalized magnitude of the sheath potential for the same plasma (with δ=0) is calculated to be ψs=3.9 for γ=0.02 and ψs=2.8 for γ=-0.02 where γ is the normalized current density. A self-consistent integral solution for the electrostatic potential profile within the sheath is derived.

  17. 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.

  18. The Theory of Super-Resolution Electron Microscopy Via Wigner-Distribution Deconvolution

    NASA Astrophysics Data System (ADS)

    Rodenburg, J. M.; Bates, R. H. T.

    1992-06-01

    The theory of deconvolving the microdiffraction data-set available in a scanning transmission electron microscope or, equivalently, the set of all bright- and dark-field images available in a conventional transmission electron microscope to obtain superresolution micrographs (which are not limited by the transfer function of the objective lens) is developed and described with reference to holography and other phase-retrieval schemes. By the use of a Wigner distribution, influences of the instrument function can be entirely separated from the information pertaining to the specimen. The final solution yields an unambiguous estimate of the complex value of the specimen function at a resolution which in theory is only limited by the electron wavelength. The faithfulness of the image processing is shown to be not seriously affected by specimen thickness or partial coherence in the illuminating beam. The inversion procedure is remarkably noise insensitive, implying that it should result in a robust and practicable experimental technique, though one that will require very large computing facilities.

  19. 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.

  20. Calorimetric measurement of electron energy deposition in extended media. Theory vs experiment

    SciTech Connect

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

    1980-01-01

    A new calorimetric technique has been developed for measuring electron energy deposition profiles in one dimension. The experimental procedures and theoretical analyses required in the application of the new method are reviewed. Extensive results are presented for electron energy deposition profiles in semi-infinite homogeneous and multilayer configurations. These data cover a range of elements from beryllium through uranium at source energies from 0.3 to 1.0 MeV (selected data at 0.5 and 0.1 MeV) and at incident angles from 0/sup 0/ to 60/sup 0/. In every case, the experimental profiles are compared with the predictions of a coupled electron/photon Monte Carlo transport code. Overall agreement between theory and experiment is very good. However, there appears to be a tendency for the theoretical profiles to be higher near the peaks and lower near the tails, especially in high-Z materials. There is also a discrepancy between theory and experiment in low-Z materials near high-Z/low-Z interfaces.

  1. 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.

  2. The nonlinear theory of slow-wave electron cyclotron masers with inclusion of the beam velocity spread

    SciTech Connect

    Kong, Ling-Bao; Wang, Hong-Yu; Hou, Zhi-Ling; Jin, Hai-Bo; Du, Chao-Hai

    2013-12-15

    The nonlinear theory of slow-wave electron cyclotron masers (ECM) with an initially straight electron beam is developed. The evolution equation of the nonlinear beam electron energy is derived. The numerical studies of the slow-wave ECM efficiency with inclusion of Gaussian beam velocity spread are presented. It is shown that the velocity spread reduces the interaction efficiency. -- Highlights: •The theory of slow-wave electron cyclotron masers is considered. •The calculation of efficiency under the resonance condition is presented. •The efficiency under Gaussian velocity spreads has been obtained.

  3. One-body potential theory of molecules and solids modified semiempirically for electron correlation

    NASA Astrophysics Data System (ADS)

    March, N. H.

    2010-10-01

    The study of Cordero, March and Alonso (CMA) for four spherical atoms, Be, Ne, Mg and Ar, semiempirically fine-tunes the Hartree-Fock (HF) ground-state electron density by inserting the experimentally determined ionization potentials. The present Letter, first of all, relates this approach to the very recent work of Bartlett ‘towards an exact correlated orbital theory for electrons’. Both methods relax the requirement of standard DFT that a one-body potential shall generate the exact ground-state density, though both work with high quality approximations. Unlike DFT, the CMA theory uses a modified HF non-local potential. It is finally stressed that this potential generates also an idempotent Dirac density matrix. The CMA approach is thereby demonstrated to relate, albeit approximately, to the DFT exchange-correlation potential.

  4. 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.

  5. Bridging experiment and theory: A template for unifying NMR data and electronic structure calculations

    DOE PAGESBeta

    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

  6. Kinetic and fluid theory of microwave breakdown in air

    SciTech Connect

    Roussel-Dupre, R.A.; Murphy, T.; Johnson, A.

    1987-01-01

    We have developed time-dependent fluid and kinetic treatments of electron transport in air in the presence of a propagating microwave pulse. In both cases the HPM pulses are assumed to be of short enough duration so that electron spatial diffusion can be neglected. In addition, we limit our calculations to the non-relativistic regime where effects due to the ponderomotive force are negligible. 6 refs., 4 figs.

  7. 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.

  8. Dynamic scattering theory for dark-field electron holography of 3D strain fields.

    PubMed

    Lubk, Axel; Javon, Elsa; Cherkashin, Nikolay; Reboh, Shay; Gatel, Christophe; Hÿtch, Martin

    2014-01-01

    Dark-field electron holography maps strain in crystal lattices into reconstructed phases over large fields of view. Here we investigate the details of the lattice strain-reconstructed phase relationship by applying dynamic scattering theory both analytically and numerically. We develop efficient analytic linear projection rules for 3D strain fields, facilitating a straight-forward calculation of reconstructed phases from 3D strained materials. They are used in the following to quantify the influence of various experimental parameters like strain magnitude, specimen thickness, excitation error and surface relaxation. PMID:24012934

  9. Electron-deuteron scattering based on the Chiral Effective Field Theory

    NASA Astrophysics Data System (ADS)

    Rozpȩdzik, Dagmara

    2014-06-01

    Based on the Chiral Effective Field Theory (ChEFT) dynamical picture of the two-pion exchange (TPE) contributions to the nuclear current operator which appear at higher order chiral expansions were considered. Their role in the electron-deuteron scattering reactions was studied and chiral predictions were compared with those obtained in the conventional framework. Results for cross section and various polarization observables are presented. The bound and scattering states were calculated with five different chiral nucleon-nucleon (NN) potentials which leads to the so-called theoretical uncertainty bands for the predicted results.

  10. 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.

  11. 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

  12. 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.

  13. Application of Schwinger perturbation theory in electron diffraction analysis Part II. Bent XY2-type molecules

    NASA Astrophysics Data System (ADS)

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

    1991-08-01

    The method of analysis of molecules by electron diffraction in terms of the intramolecular potential function based on Schwinger thermodynamic perturbation theory formulated in Paper I of this series is extended to include bent XY 2-type molecules. A test of the performance of the analytical formulae derived is given by calculating various thermal average moments. These formulae, within the framework of the scheme of anharmonic diffraction analysis developed in Paper I, were applied to reinterpret the intensity data for Tl 20, SnCl 2, SnBr 2 and SnI 2 in conjunction with spectroscopic data.

  14. Pair potentials for liquid sodium near freezing from electron theory and from inversion of the measured structure factor

    NASA Astrophysics Data System (ADS)

    Perrot, F.; March, N. H.

    1990-04-01

    An effective pair potential for liquid sodium near freezing has been calculated from electron theory using the density-functional method. The main features of the potential extracted by Reatto, Levesque, and Weis [Phys. Rev. A 33, 3451 (1986)] by inverting the measured structure factor of Greenfield, Wellendorf, and Wiser [Phys. Rev. A 4, 1607 (1971)] are faithfully reflected by electron theory. To obtain precise agreement between the two methods will evidently require further progress in setting up nonlocal exchange and correlation functionals.

  15. 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.

  16. Ionic thermal effects on photo-electron emission within time-dependent density-functional theory

    NASA Astrophysics Data System (ADS)

    Gao, Cong-Zhang; Dinh, Phuong Mai; Reinhard, Paul-Gerhard; Suraud, Eric

    2016-02-01

    We study the impact of thermal fluctuations of cluster/molecule shape on photo-electron spectra (PES) and photo-electron angular distributions (PAD) using a detailed time-dependent simulation of the emission dynamics and thermal ionic motion. Basis of the description is time-dependent density-functional theory (TDDFT) coupled to molecular dynamics for ionic motion. Test cases are small Na clusters and the C3 molecule. For Na clusters, we find that PES signals are rather robust for one-photon processes while large smearing of the pattern are observed at lower frequencies in multi-photon processes. This effect can be related to the typical spectral response of the metal clusters. PAD are generally much more robust than PES. The C3 molecule produces a greater variety of thermal response. This happens because this molecule has eigenmodes with much different softness.

  17. Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas.

    PubMed

    Spencer, James S; Thom, Alex J W

    2016-02-28

    We describe further details of the stochastic coupled cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in full configuration interaction quantum Monte Carlo. We describe an initiator modification to stochastic coupled cluster theory and show that initiator calculations can at times be extrapolated to the unbiased limit. We apply this method to the 3D 14-electron uniform electron gas and present complete basis set limit values of the coupled cluster singles and doubles (CCSD) and previously unattainable coupled cluster singles and doubles with perturbative triples (CCSDT) correlation energies for up to r(s) = 2, showing a requirement to include triple excitations to accurately calculate energies at high densities. PMID:26931682

  18. Theory of microwave-induced zero-resistance states in two-dimensional electron systems

    SciTech Connect

    Mikhailov, S. A.

    2011-04-15

    The phenomena of microwave-induced zero-resistance states (MIZRS) and microwave-induced resistance oscillations (MIRO) were discovered in ultraclean two-dimensional electron systems in 2001-2003 and have attracted great interest from researchers. In spite of numerous theoretical efforts, the true origin of these effects remains unknown so far. We show that the MIRO-ZRS phenomena are naturally explained by the influence of the ponderomotive forces which arise in the near-contact regions of two-dimensional electron gas under the action of microwaves. The proposed analytical theory is in agreement with all experimental facts accumulated so far and provides a simple and self-evident explanation of the microwave frequency, polarization, magnetic field, mobility, power, and temperature dependencies of the observed effects.

  19. 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

  20. 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.

  1. Excited electronic states of MnO4-: Challenges for wavefunction and density functional response theories

    NASA Astrophysics Data System (ADS)

    Almeida, Nuno M. S.; McKinlay, Russell G.; Paterson, Martin J.

    2015-01-01

    The lowest excited electronic states of the permanganate ion MnO4- are calculated using a hierarchy of coupled cluster response approaches, as well as time-dependent density functional theory. It is shown that while full linear response coupled cluster with singles and doubles (or higher) performs well, that permanganate represents a stern test for approximate coupled cluster response models, and that problems can be traced to very large orbital relaxation effects. TD-DFT is reasonably robust although errors around 0.6 eV are still observed. In order to further investigate the strong correlations prevalent in the electronic ground state large-scale RASSCF calculations were also performed. Again very large orbital relaxation in the correlated wavefunction is observed. Although the system can qualitatively be described by a single configuration, multi-reference diagnostic values show that care must be taken in this and similar metal complexes.

  2. 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.

  3. Electron theory of perpendicular magnetic anisotropy of Co-ferrite thin films

    SciTech Connect

    Inoue, Jun-ichiro; Yanagihara, Hideto; Kita, Eiji; Niizeki, Tomohiko; AIMR, Tohoku University, Sendai 980-8577 ; Itoh, Hiroyoshi

    2014-02-15

    We develop an electron theory for the t{sub 2g} electrons of Co{sup 2+} ions to clarify the perpendicular magnetic anisotropy (PMA) mechanism of Co-ferrite thin films by considering the spin-orbit interaction (SOI) and crystal-field (CF) potentials induced by the local symmetry around the Co ions and the global tetragonal symmetry of the film. Uniaxial and in-plane MA constants K{sub u} and K{sub 1} at 0 K, respectively, are calculated for various values of SOI and CF. We show that reasonable parameter values explain the observed PMA and that the orbital moment for the in-plane magnetization reduces to nearly half of that of the out-of-plane magnetization.

  4. 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.

  5. 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

  6. Floquet theory of electron waiting times in quantum-coherent conductors.

    PubMed

    Dasenbrook, David; Flindt, Christian; Büttiker, Markus

    2014-04-11

    We present a Floquet scattering theory of electron waiting time distributions in periodically driven quantum conductors. We employ a second-quantized formulation that allows us to relate the waiting time distribution to the Floquet scattering matrix of the system. As an application we evaluate the electron waiting times for a quantum point contact, modulating either the applied voltage (external driving) or the transmission probability (internal driving) periodically in time. Lorentzian-shaped voltage pulses are of particular interest as they lead to the emission of clean single-particle excitations as recently demonstrated experimentally. The distributions of waiting times provide us with a detailed characterization of the dynamical properties of the quantum-coherent conductor in addition to what can be obtained from the shot noise or the full counting statistics. PMID:24766000

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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. PMID:22803525

  12. 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…

  13. 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.

  14. Electronic transport properties of one dimensional lithium nanowire using density functional theory

    NASA Astrophysics Data System (ADS)

    Thakur, Anil; Kumar, Arun; Chandel, Surjeet; Ahluwalia, P. K.

    2015-05-01

    Single nanowire electrode devices are a unique platform for studying as energy storage devices. Lithium nanowire is of much importance in lithium ion batteries and therefore has received a great deal of attention in past few years. In this paper we investigated structural and electronic transport properties of Li nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Li nanowire are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for Li nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations correspondingly. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Agreement of bulk properties of Li with experimental values make the study of electronic and transport properties in lithium nanowires interesting because they are promising candidates as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Li nano wire indicates that Li nanowire can be used as an electrode device.

  15. Theory of cyclotron super-radiance from a moving electron bunch under group synchronism condition

    NASA Astrophysics Data System (ADS)

    Ginzburg, N. S.; Zotova, I. V.; Sergeev, A. S.; Rozental, R. M.; Phelps, A. D. R.; Cross, A. W.; Ronald, K.

    2003-11-01

    A theory of cyclotron super-radiance (SR) from a moving electron bunch under a group synchronism condition has been developed. This regime occurs for the propagation of a radiation field in a waveguide or in other dispersive media such as a plasma when the electron bunch translational velocity coincides with the wave group velocity. In the comoving reference frame such emission corresponds to emission at a quasi-cut-off frequency. For a linear approximation it is shown that a bunch of electrons rotating in the magnetic field can be presented as an active resonator which possesses a spectrum of unstable eigenmodes. The gain of these modes defines the gain of the SR instability. To describe the nonlinear stage of the SR instability a time-domain approach based on a combination of a parabolic equation for wave evolution and a non-isochronous oscillator equation to describe electron azimuthal self-bunching was used. Profiles of SR pulses were found first in the comoving reference frame and then transferred into the laboratory reference frame using a Lorentz transformation. Both linear and nonlinear analyses demonstrated the advantage of SR in the regime of group synchronism as compared to cyclotron SR in free space. The fast drop of the SR pulse amplitude by detuning the magnetic field from the grazing condition was observed using the three-dimensional particle-in-cell code KARAT.

  16. 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.

  17. Density functional theory study on the ionization potentials and electron affinities of thymine-formamide complexes

    NASA Astrophysics Data System (ADS)

    Sun, Haitao; Tang, Ke; Li, Yanmin; Su, Chunfang; Zhou, Zhengyu; Wang, Zhizhong

    The effect of hydrogen bond interactions on ionization potentials (IPs) and electron affinities (EAs) of thymine-formamide complexes (T-F) have been investigated employing the density functional theory B3LYP at 6-311++G(d, p) basis set level. All complexes experience a geometrical change on either electron detachment or attachment, and the change might be facilitated or hindered according to the strength of the hydrogen-bonding interaction involved. The strength of hydrogen bonds presents an opposite changing trend on the two processes. A more important role that H-bonding interaction plays in the process of electron attachment than in the process of electron detachment can be seen by a comparison of the IPs and EAs of complexes with that of isolated thymine. Futhermore, the EAs of isolated thymine are in good agreement with the experimental values (AEA is 0.79 eV, VEA is -0.29 eV [Wetmore et al., Chem Phys Lett 2000, 322, 129]). The calculated total NPA charge distributions reveal that nearly all the negative charges locate on thymine monomer in the anions and even in the cationic states, there are a few negative charges on thymine monomer. An analysis of dissociation energies predicts the processes T-F+→ T++ F and T-F- → T- + F to be the most energetically favorable for T-F+ and T-F-, respectively. Content:text/plain; charset="UTF-8"

  18. 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).

  19. 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.

  20. 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.

  1. 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).

  2. 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.

  3. 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.

  4. 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

  5. The Structure of Grain Boundaries in Strontium Titanate: Theory, Simulation, and Electron Microscopy

    NASA Astrophysics Data System (ADS)

    von Alfthan, Sebastian; Benedek, Nicole A.; Chen, Lin; Chua, Alvin; Cockayne, David; Dudeck, Karleen J.; Elsässer, Christian; Finnis, Michael W.; Koch, Christoph T.; Rahmati, Behnaz; Rühle, Manfred; Shih, Shao-Ju; Sutton, Adrian P.

    2010-08-01

    We review a combination of theoretical and experimental techniques that have been applied to the study of grain boundaries in SrTiO3, with particular attention to Σ3 and ( 100 )-oriented grain boundaries. Electron microscopy, which includes high-resolution transmission and high-angle annular dark-field methods, is discussed, with successful applications to mapping atomic columns and testing theoretical models. Then, we compare and contrast different techniques of electron holography that may be used to map electrostatic potentials. Problems with the current methods of interpretation in holography and impedance spectroscopy are highlighted in an attempt to reconcile their respective estimates of electrostatic potentials at grain boundaries. Then, standard theoretical tools for the atomistic simulation of boundary structures are critically reviewed, which include classical potentials and density functional theory. A promising genetic algorithm for discovering low-energy grain boundary structures is described and tested. Finally, the synergy of experiment, theory, and simulation that is required to understand boundaries is demonstrated, and we identify major challenges to understanding multicomponent systems.

  6. 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.

  7. Many-Electron Multiplet Theory Applied to O-Atom Vacancies in High-κ Dielectrics

    NASA Astrophysics Data System (ADS)

    Lucovsky, Gerald; Miotti, Leonardo; Paz Bastos, Karen

    2011-04-01

    Two-electron multiplet theory has been used to develop a high-spin effective d2 model for O-vacancy spin-allowed and spin-forbidden dipole transitions, and for negative ion state traps. The transition and negative ion states have been detected by X-ray absorption spectroscopy in the O K pre-edge regime of transition metal (TM) elemental oxides and complex oxides. Occupied ground and excited states of the model satisfy Hund's rules by (i) including only high-spin state arrangements and (ii) using many electron state term symbols consistent with Russell-Saunders coupling. Qualitative and quantitative agreement between theory and experiment is demonstrated by using Tanabe-Sugano energy level diagrams for (i) identifying the symmetries and spin states, and (ii) determining the relative energies of intra-d-state transitions that are allowed in the presence of an intermediate strength ligand field. This includes removal of the spin degeneracy for the allowed transitions by a cooperative Jahn-Teller effect. The effective d2 model is applied to nanocrystalline thin films of ZrO2, HfO2, TiO2, and Lu2O3 and to illustrate the agreement between the new d2 model and the X-ray absorption spectroscopy data. The new model has also been applied with the same degree of success to complex TM oxides and SiO2.

  8. 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).

  9. 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.

  10. Neutrinoless double-beta decay in covariant density functional theory

    NASA Astrophysics Data System (ADS)

    Ring, P.; Yao, J. M.; Song, L. S.; Hagino, K.; Meng, J.

    2015-10-01

    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.

  11. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.

    PubMed

    Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H

    2014-05-28

    Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem

  12. Theory of Microwave Instability and Coherent Synchrotron Radiation in Electron Storage Rings

    SciTech Connect

    Cai, Y.; /SLAC

    2011-12-09

    Bursting of coherent synchrotron radiation has been observed and in fact used to generate THz radiation in many electron storage rings. In order to understand and control the bursting, we return to the study of the microwave instability. In this paper, we will report on the theoretical understanding, including recent developments, of the microwave instability in electron storage rings. The historical progress of the theories will be surveyed, starting from the dispersion relation of coasting beams, to the work of Sacherer on a bunched beam, and ending with the Oide and Yokoya method of discretization. This theoretical survey will be supplemented with key experimental results over the years. Finally, we will describe the recent theoretical development of utilizing the Laguerre polynomials in the presence of potential-well distortion. This self-consistent method will be applied to study the microwave instability driven the impedances due to the coherent synchrotron radiation. Over the past quarter century, there has been steady progress toward smaller transverse emittances in electron storage rings used for synchrotron light sources, from tens of nm decades ago to the nm range recently. In contrast, there is not much progress made in the longitudinal plane. For an electron bunch in a typical ring, its relative energy spread {sigma}{sub {delta}} remains about 10{sup -3} and its length {sigma}{sub z} is still in between 5 mm to 10 mm. Now the longitudinal emittance ({sigma}{sub {delta}}{sigma}{sub z}) becomes a factor of thousand larger than those in the transverse dimensions. In this paper, we will address questions of: How short a bunch can be? What is the fundamental limit? If there is a limit, is there any mitigation method? Since the synchrotron radiation is so fundamental in electron storage rings, let us start with the coherent synchrotron radiation (CSR).

  13. 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.

  14. 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.

  15. The light magnet, coupling of electronic and nuclear angular momenta in optical NMR and ESR: Quantum theory

    NASA Astrophysics Data System (ADS)

    Evans, M. W.

    1992-07-01

    Optical NMR and ESR is a recently introduced technique in which a circularly polarized laser (a "light magnet") is used in an NMR or ESR spectrometer to induce magnetization. The spectral consequencies are developed with a quantum theory similar to the rigorous theory of Zeeman splitting of Russell-Saunders states, a theory which is suitable for atoms and molecules with net electronic angular momentum, and in which the antisymmetric electronic polarizability is finite. The optical NMR and ESR Hamiltonians are developed with the Wigner-Eckhart Theorem. The circularly polarized laser shifts the original NMR or ESR resonance lines, and splits the shifted lines into analytically useful patterns. The theory gives Landé factors which are in agreement with an earlier, simple, semiclassical theory ( J. Phys. Chem.95, 2256-2260 (1991)).

  16. Electronic and magnetic properties of silicon supported organometallic molecular wires: a density functional theory (DFT) study.

    PubMed

    Liu, Xia; Tan, Yingzi; Li, Xiuling; Wu, Xiaojun; Pei, Yong

    2015-08-28

    The electronic and magnetic properties of transition metal (TM = Sc, Ti, V, Cr and Mn) atom incorporated single and double one-dimensional (1D) styrene molecular wires confined on the hydrogen-terminated Si(100) surface are explored for the first time by means of spin-polarized density functional theory, denoted as Si-[TM(styrene)]. It is unveiled that TM atoms bind asymmetrically to the adjacent phenyl rings, which leads to novel electronic and magnetic properties in stark contrast to the well-studied gas phase TM-benzene molecular wires. Si-[Mn(styrene)]∞ and Si-[Cr(styrene)]∞ single molecular wires (SMWs) are a ferromagnetic semiconductor and half metal, respectively. Creation of H-atom defects on the silicon surface can introduce an impurity metallic band, which leads to novel half-metallic magnetism of a Si-[Mn(styrene)]∞ system. Moreover, double molecular wires (DMWs) containing two identical or hetero SMWs are theoretically designed. The [Mn(styrene)]∞-[Cr(styrene)]∞ DMW exhibits half-metallic magnetism where the spin-up and spin-down channels are contributed by two single molecular wires. Finally, we demonstrate that introducing a TM-defect may significantly affect the electronic structure and magnetic properties of molecular wires. These studies provide new insights into the structure and properties of surface supported 1-D sandwiched molecular wires and may inspire the future experimental synthesis of substrate confined organometallic sandwiched molecular wires. PMID:26219748

  17. 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.

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

    PubMed Central

    Kwon, Soonnam; Choi, Won Kook

    2015-01-01

    Newly emerging experimental techniques such as nano-ARPES are expected to provide an opportunity to measure the electronic properties of nano-materials directly. However, the interpretation of the spectra is not simple because it must consider quantum mechanical effects related to the measurement process itself. Here, we demonstrate a novel approach that can overcome this problem by using an adequate simulation to corroborate the experimental results. Ab initio calculation on arbitrarily-shaped or chemically ornamented nano-structures is elaborately correlated to photoemission theory. This correlation can be directly exploited to interpret the experimental results. To test this method, a direct comparison was made between the calculation results and experimental results on highly-oriented pyrolytic graphite (HOPG). As a general extension, the unique electronic structures of nano-sized graphene oxide and features from the experimental result of black phosphorous (BP) are disclosed for the first time as supportive evidence of the usefulness of this method. This work pioneers an approach to intuitive and practical understanding of the electronic properties of nano-materials. PMID:26634647

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  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. 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.

  9. Exact kinetic theory for the instability of an electron beam in a hot magnetized plasma

    SciTech Connect

    Timofeev, I. V.; Annenkov, V. V.

    2013-09-15

    Efficiency of collective beam-plasma interaction strongly depends on the growth rates of dominant instabilities excited in the system. Nevertheless, exact calculations of the full unstable spectrum in the framework of relativistic kinetic theory for arbitrary magnetic fields and particle distributions were unknown until now. In this paper, we give an example of such a calculation answering the question whether the finite thermal spreads of plasma electrons are able to suppress the fastest growing modes in the beam-plasma system. It is shown that nonrelativistic temperatures of Maxwellian plasmas can stabilize only the oblique instabilities of relativistic beam. On the contrary, non-Maxwellian tails typically found in laboratory beam-plasma experiments are able to substantially reduce the growth rate of the dominant longitudinal modes affecting the efficiency of turbulent plasma heating.

  10. Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory.

    PubMed

    Sjostrom, Travis; Daligault, Jérôme

    2015-12-01

    We validate the application of our recent orbital-free density functional theory (DFT) approach [Phys. Rev. Lett. 113, 155006 (2014);] for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we calculate the self-diffusion coefficient, the viscosity coefficient, the electrical and thermal conductivities, and the reflectivity coefficient of hydrogen and aluminum plasmas. Very good agreement is found with orbital-based Kohn-Sham DFT calculations at lower temperatures. Because the computational costs of the method do not increase with temperature, we can produce results at much higher temperatures than is accessible by the Kohn-Sham method. Our results for warm dense aluminum at solid density are inconsistent with the recent experimental results reported by Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015)]. PMID:26764850

  11. Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory

    NASA Astrophysics Data System (ADS)

    Sjostrom, Travis; Daligault, Jérôme

    2015-12-01

    We validate the application of our recent orbital-free density functional theory (DFT) approach [Phys. Rev. Lett. 113, 155006 (2014), 10.1103/PhysRevLett.113.155006;] for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we calculate the self-diffusion coefficient, the viscosity coefficient, the electrical and thermal conductivities, and the reflectivity coefficient of hydrogen and aluminum plasmas. Very good agreement is found with orbital-based Kohn-Sham DFT calculations at lower temperatures. Because the computational costs of the method do not increase with temperature, we can produce results at much higher temperatures than is accessible by the Kohn-Sham method. Our results for warm dense aluminum at solid density are inconsistent with the recent experimental results reported by Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015), 10.1103/PhysRevLett.115.115001].

  12. 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.

  13. Density functional theory for d- and f-electron materials and compounds

    DOE PAGESBeta

    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

  14. Electronic and magnetic properties of yttrium-doped silicon carbide nanotubes: Density functional theory investigations

    NASA Astrophysics Data System (ADS)

    Khaira, Jobanpreet S.; Jain, Richa N.; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

    2015-06-01

    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 µB 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.

  15. 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

  16. 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

  17. 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.

  18. Alpha particles in effective field theory

    SciTech Connect

    Caniu, C.

    2014-11-11

    Using an effective field theory for alpha (α) particles at non-relativistic energies, we calculate the strong scattering amplitude modified by Coulomb corrections for a system of two αs. For the strong interaction, we consider a momentum-dependent interaction which, in contrast to an energy dependent interaction alone [1], could be more useful in extending the theory to systems with more than two α particles. We will present preliminary results of our EFT calculations for systems with two alpha particles.

  19. 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.

  20. Electronic and magnetic properties of silicon supported organometallic molecular wires: a density functional theory (DFT) study

    NASA Astrophysics Data System (ADS)

    Liu, Xia; Tan, Yingzi; Li, Xiuling; Wu, Xiaojun; Pei, Yong

    2015-08-01

    The electronic and magnetic properties of transition metal (TM = Sc, Ti, V, Cr and Mn) atom incorporated single and double one-dimensional (1D) styrene molecular wires confined on the hydrogen-terminated Si(100) surface are explored for the first time by means of spin-polarized density functional theory, denoted as Si-[TM(styrene)]. It is unveiled that TM atoms bind asymmetrically to the adjacent phenyl rings, which leads to novel electronic and magnetic properties in stark contrast to the well-studied gas phase TM-benzene molecular wires. Si-[Mn(styrene)]∞ and Si-[Cr(styrene)]∞ single molecular wires (SMWs) are a ferromagnetic semiconductor and half metal, respectively. Creation of H-atom defects on the silicon surface can introduce an impurity metallic band, which leads to novel half-metallic magnetism of a Si-[Mn(styrene)]∞ system. Moreover, double molecular wires (DMWs) containing two identical or hetero SMWs are theoretically designed. The [Mn(styrene)]∞-[Cr(styrene)]∞ DMW exhibits half-metallic magnetism where the spin-up and spin-down channels are contributed by two single molecular wires. Finally, we demonstrate that introducing a TM-defect may significantly affect the electronic structure and magnetic properties of molecular wires. These studies provide new insights into the structure and properties of surface supported 1-D sandwiched molecular wires and may inspire the future experimental synthesis of substrate confined organometallic sandwiched molecular wires.The electronic and magnetic properties of transition metal (TM = Sc, Ti, V, Cr and Mn) atom incorporated single and double one-dimensional (1D) styrene molecular wires confined on the hydrogen-terminated Si(100) surface are explored for the first time by means of spin-polarized density functional theory, denoted as Si-[TM(styrene)]. It is unveiled that TM atoms bind asymmetrically to the adjacent phenyl rings, which leads to novel electronic and magnetic properties in stark contrast to

  1. 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.

  2. 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.

  3. Phase stability in heavy f-electron metals from first-principles theory

    SciTech Connect

    Soderlind, P

    2005-11-17

    The structural phase stability of heavy f-electron metals is studied by means of density-functional theory (DFT). These include temperature-induced transitions in plutonium metal as well as pressure-induced transitions in the trans-plutonium metals Am, Cm, Bk, and Cf. The early actinides (Th-Np) display phases that could be rather well understood from the competition of a crystal-symmetry breaking mechanism (Peierls distortion) of the 5f states and electrostatic forces, while for the trans-plutonium metals (Am-Cf) the ground-state structures are governed by 6d bonding. We show in this paper that new physics is needed to understand the phases of the actinides in the volume range of about 15-30 {angstrom}{sup 3}. At these volumes one would expect, from theoretical arguments made in the past, to encounter highly complex crystal phases due to a Peierls distortion. Here we argue that the symmetry reduction associated with spin polarization can make higher symmetry phases competitive. Taking this into account, DFT is shown to describe the well-known phase diagram of plutonium and also the recently discovered complex and intriguing high-pressure phase diagrams of Am and Cm. The theory is further applied to investigate the behaviors of Bk and Cf under compression.

  4. Direct detection of dark matter via single-electron excitations in semiconductors

    NASA Astrophysics Data System (ADS)

    Essig, Rouven; Fernandez-Serra, Marivi; Mardon, Jeremy; Soto, Adrian; Volansky, Tomer; Yu, Tien-Tien

    Over the last several decades, there has been an enormous experimental effort to search for dark matter (DM). Traditionally, semiconductors have been used to detect DM via scattering with nuclei and the subsequent relaxation of the crystal. However, if DM has mass below order 10 GeV these methods lose detection sensitivity. This is because the DM is lighter than a typical nucleus and, since DM particles move at non-relativistic speeds, they cannot transfer enough energy and momentum to the crystal to produce observable signals. In our work [arXiv:1509.01598], we demonstrate that DM-electron scattering in semiconductors increases the sensitivity of DM detection in this mass regime by several orders of magnitude and is a viable avenue for the direct detection of sub-GeV DM. We use density functional theory (DFT) to calculate the crystal wavefunctions and the band energies, which we correct with an empirical scissor operator. These wavefunctions are used to do perturbation theory, which allows us to calculate the DM-electron scattering rates. In this talk we will focus on the computational and theoretical challenges, discuss future directions and present new expected limits for DM-electron scattering.

  5. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules.

    PubMed

    Hubert, Mickaël; Hedegård, Erik D; Jensen, Hans Jørgen Aa

    2016-05-10

    Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2, NEVPT2, and the coupled cluster based CC2 and CC3. PMID:27058733

  6. Simulations of nanocrystals under pressure: Combining electronic enthalpy and linear-scaling density-functional theory

    NASA Astrophysics Data System (ADS)

    Corsini, Niccolò R. C.; Greco, Andrea; Hine, Nicholas D. M.; Molteni, Carla; Haynes, Peter D.

    2013-08-01

    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)], 10.1103/PhysRevLett.94.145501, 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. 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.

  8. Simulations of nanocrystals under pressure: combining electronic enthalpy and linear-scaling density-functional theory.

    PubMed

    Corsini, Niccolò R C; Greco, Andrea; Hine, Nicholas D M; Molteni, Carla; Haynes, Peter D

    2013-08-28

    We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure. Based on a definition of the system volume as that enclosed within an electronic density isosurface [M. Cococcioni, F. Mauri, G. Ceder, and N. Marzari, Phys. Rev. Lett. 94, 145501 (2005)], it supports both geometry optimizations and molecular dynamics simulations. We introduce an approach for calibrating the parameters defining the volume in the context of geometry optimizations and discuss their significance. Results in good agreement with simulations using explicit solvents are obtained, validating our approach. Size-dependent pressure-induced structural transformations and variations in the energy gap of hydrogenated silicon nanocrystals are investigated, including one comparable in size to recent experiments. A detailed analysis of the polyamorphic transformations reveals three types of amorphous structures and their persistence on depressurization is assessed. PMID:24006984

  9. Domain boundaries in silicene: Density functional theory calculations on electronic properties

    NASA Astrophysics Data System (ADS)

    Xiao, Hong-Jun; Zhang, Li-Zhi; Du, Shi-Xuan; Gao, Hong-Jun

    2015-08-01

    By using density functional theory (DFT)-based first-principles calculations, the structural stability and electronic properties for two kinds of silicene domain boundaries, forming along armchair edge and zigzag edge, have been investigated. The results indicate that a linkage of tetragonal and octagonal rings (4|8) appears along the armchair edge, while a linkage of paired pentagonal and octagonal rings (5|5|8) appears along the zigzag edge. Different from graphene, the buckling properties of silicene lead to two mirror symmetrical edges of silicene line-defect. The formation energies indicate that the 5|5|8 domain boundary is more stable than the 4|8 domain boundary. Similar to graphene, the calculated electronic properties show that the 5|5|8 domain boundaries exhibit metallic properties and the 4|8 domain boundaries are half-metal. Both domain boundaries create the perfect one-dimensional (1D) metallic wires. Due to the metallic properties, these two kinds of nanowires can be used to build the silicene-based devices. Project supported by the National Natural Science Foundation of China (Grant Nos. 61390501 and 51325204), the National Basic Research Program of China (Grant Nos. 2011CB808401 and 2011CB921702), and the Tainjin Supercomputing Center, Chinese Academy of Sciences.

  10. A density functional theory investigation of the electronic structure and spin moments of magnetite

    NASA Astrophysics Data System (ADS)

    Noh, Junghyun; Osman, Osman I.; Aziz, Saadullah G.; Winget, Paul; Brédas, Jean-Luc

    2014-08-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic Fd\\bar{3}m phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  11. Structural and electronic properties of ultrathin copper nanowires: A density-functional theory study

    NASA Astrophysics Data System (ADS)

    Ma, Liang-Cai; Zhang, Jian-Min; Xu, Ke-Wei

    2013-02-01

    By using first-principles calculations based on density-functional theory, we have systematically investigated the equilibrium structure and electronic properties of 22 free-standing copper (Cu) nanowires having different cross-sections with 1-14 Cu atoms per unit cell. The structural properties of the studied Cu nanowires were greatly different from those of face centered cubic bulk Cu. For each wire the equilibrium lattice constant was obtained. The binding energy increases with increasing atom number per unit cell in different structures. As for the polygonal structures of a fixed cross-section, the preferred structures should be the staggered ones which contain a linear chain along the wire axis that passes through the center of the polygons, where each chain atom is just located at a point equidistant from the planes of polygons. All the nanowires are metallic. The numbers of conduction channels were determined from the electronic band structures. In general, the number of conduction channels increases when the nanowire becomes thicker. The density of charge revealed delocalized metallic bonding for all studied Cu nanowires.

  12. 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.

  13. 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

  14. 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. PMID:26772565

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

    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 X˜ 2A2, A˜ 2B1, and B˜ 2B1 shape resonances. As a consequence of superposition of coherent resonant amplitudes with background scattering the B˜ 2B1 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.

  16. Electronic conductance via atomic wires: a phase field matching theory approach

    NASA Astrophysics Data System (ADS)

    Szczęśniak, D.; Khater, A.

    2012-06-01

    A model is presented for the quantum transport of electrons, across finite atomic wire nanojunctions between electric leads, at zero bias limit. In order to derive the appropriate transmission and reflection spectra, familiar in the Landauer-Büttiker formalism, we develop the algebraic phase field matching theory (PFMT). In particular, we apply our model calculations to determine the electronic conductance for freely suspended monatomic linear sodium wires (MLNaW) between leads of the same element, and for the diatomic copper-cobalt wires (DLCuCoW) between copper leads on a Cu(111) substrate. Calculations for the MLNaW system confirm the correctness and functionality of our PFMT approach. We present novel transmission spectra for this system, and show that its transport properties exhibit the conductance oscillations for the odd- and even-number wires in agreement with previously reported first-principle results. The numerical calculations for the DLCuCoW wire nanojunctions are motivated by the stability of these systems at low temperatures. Our results for the transmission spectra yield for this system, at its Fermi energy, a monotonic exponential decay of the conductance with increasing wire length of the Cu-Co pairs. This is a cumulative effect which is discussed in detail in the present work, and may prove useful for applications in nanocircuits. Furthermore, our PFMT formalism can be considered as a compact and efficient tool for the study of the electronic quantum transport for a wide range of nanomaterial wire systems. It provides a trade-off in computational efficiency and predictive capability as compared to slower first-principle based methods, and has the potential to treat the conductance properties of more complex molecular nanojunctions.

  17. Perturbation Theory for a Hydrogen-like Atom Confined Within an Impenetrable Spherical Cavity

    NASA Astrophysics Data System (ADS)

    Laughlin, Cecil

    Perturbation expansions for a hydrogen-like atom confined at the centre of an impenetrable spherical cavity, of finite radius R, are discussed in a non-relativistic approximation. Properties considered include: energy, oscillator strength, dipole polarisability and nuclear shielding factor. The appropriate form of perturbation theory to employ depends on the cavity size and three different regimes are considered: small, intermediate and large. For large cavity radii, perturbation of the unconfined atom boundary condition at r=R to satisfy a Dirichlet condition results in exponentially small deviations from the unconfined atom values which are predicted to high accuracy in first order. For small R, Rayleigh-Schrödinger perturbation theory can be used, with the electron-nucleus Coulomb interaction treated as a perturbation, to generate expansions in powers of R. These expansions, whose radii of convergence are explored, provide highly accurate results even for moderately large R (depending on the state considered). The difficult intermediate range of R values is finally investigated using Rayleigh-Schrödinger perturbation theory based on known exact solutions obtained from lobes of free-atom solutions.

  18. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    NASA Astrophysics Data System (ADS)

    van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2014-01-01

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate.

  19. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    SciTech Connect

    Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-01-14

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω{sub α} and oscillator strengths f{sub α} for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω{sub α}(R) curves along the bond dissociation coordinate R for the molecules LiH, Li{sub 2}, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate.

  20. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems.

    PubMed

    van Meer, R; Gritsenko, O V; Baerends, E J

    2014-01-14

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate. PMID:24437859

  1. A general stochastic Liouville theory for sequential and superexchange electron-transfer reactions involving three Marcus potential surfaces

    SciTech Connect

    Tang, J.

    1994-03-01

    A general theory for nonadiabatic electron-transfer reactions at high temperature involving Marcus parabolic potential surfaces is presented. The theory can be applied to a three-component system with a donor, a bridging intermediate and an acceptor as well as to a system with charge separation from a photo-excited state followed by charge recombination to a third or ground state. Using the nonperturbative stochastic Liouville approach, analytical expressions are derived for the superexchange and the sequential electron-transfer rate constants covering all three conditions: the ``nondegenerate,`` the ``degenerate`` and the ``quasi-degenerate`` regimes.

  2. Density functional theory based direct comparison of coherent tunneling and electron hopping in redox-active single-molecule junctions

    NASA Astrophysics Data System (ADS)

    Kastlunger, Georg; Stadler, Robert

    2015-03-01

    To define the conductance of single-molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely, coherent tunneling and vibrationally induced hopping, compete with each other, where implicit parameters of the setup such as the length of the molecule and the applied gate voltage decide which mechanism is the dominant one. Although coherent tunneling is most efficiently described within Landauer theory and the common theoretical treatment of electron hopping is based on Marcus theory, both theories are adequate for the processes they describe without introducing accuracy-limiting approximations. For a direct comparison, however, it has to be ensured that the crucial quantities obtained from electronic structure calculations, i.e., the transmission function T (E ) in Landauer theory and the transfer integral V , the reorganization energy λ , and the driving force Δ G0 in Marcus theory, are derived from similar grounds, as pointed out by Nitzan and coworkers in a series of publications. In this paper our framework is a single-particle picture, for which we perform density functional theory calculations for the conductance corresponding to both transport mechanisms for junctions with the central molecule containing one, two, or three Ruthenium centers, from which we extrapolate our results in order to define the critical length of the transition point of the two regimes which we identify at 5.76nm for this type of molecular wire. We also discuss trends in the dependence on an electrochemically induced gate potential.

  3. Density functional theory studies of electron interaction with DNA: can zero eV electrons induce strand breaks?

    PubMed

    Li, Xifeng; Sevilla, Michael D; Sanche, Léon

    2003-11-12

    The discovery of DNA strand breaks induced by low energy secondary electrons sparks a necessity to elucidate the mechanism. Through theoretical studies based on a sugar-phosphate-sugar model that mimics a backbone section of the DNA strand, it is found that bond cleavages at 3' or 5'C-O sites after addition of an electron are possible with a ca. 10 kcal/mol activation barrier. Moreover, the potential energy surfaces show that dissociation at both sites is highly favorable thermodynamically. Although the phosphate group in DNA is not a favored site for electron attachment because of competitive electron transfer to the bases, any electrons which attach to phosphates on first encounter may induce strand breaks even when the electron energy is near zero eV. These findings have profound implication as low energy secondary electrons are abundantly generated in all types of ionization radiation. PMID:14599198

  4. 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.

  5. A perturbation theory study of electron vortices in electromagnetic fields: the case of infinitely long line charge and magnetic dipole.

    PubMed

    Xie, L; Wang, P; Pan, X Q

    2014-08-01

    The novel discovery of electron vortices carrying quantized orbital angular momentum motivated intensive research of their basic properties as well as applications, e.g. structural characterization of magnetic materials. In this paper, the fundamental interactions of electron vortices within infinitely long atomic-column-like electromagnetic fields are studied based on the relativistically corrected Pauli-Schrödinger equation and the perturbation theory. The relative strengths of three fundamental interactions, i.e. the electron-electric potential interaction, the electron-magnetic potential/field interaction and the spin-orbit coupling are discussed. The results suggest that the perturbation energies of the last two interactions are in an order of 10(3)-10(4) smaller than that of the first one for electron vortices. In addition, it is also found that the strengths of these interactions are strongly dependant on the spatial distributions of the electromagnetic field as well as the electron vortices. PMID:24690540

  6. 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.

  7. 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.

  8. Electronic and spectroscopic properties of Ge nanocrystals using diamondoid structures: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Abdulsattar, Mudar Ahmed

    2016-04-01

    Energetically stable Ge diamondoids are used as building blocks to investigate Ge nanocrystal properties using density functional theory (DFT). Energy gap, HOMO and LUMO of Ge diamondoids vary according to confinement theory with shape fluctuations. Ge diamondoid vibrational force constants reach 2.18 mDyne/Å which is between that of bulk silicon and tin. Ge-Ge vibrational frequencies and reduced masses reach 357.47 cm‑1 and 41.93 amu, respectively, which are higher than the values of bulk Ge. Size variation of UV-Vis shows that the maximum optical peak moves from 163 nm to nearly 290 nm as the size of Ge diamondoids and molecules increases. The higher peak value approaches that of experimental Ge quantum dots at 300 nm. NMR spectra of Ge diamondoids are analyzed as a function of diamondoid sizes. Our results show that all investigated spectroscopic tools are sensitive to molecular or nanocrystals size. NMR is particularly good size indicator. Natural bond orbital (NBO) population analysis shows present diamondoid bondings differ from ideal sp3 bonding. The bonding for Ge valence orbitals is in the range (4s1.244p2.60) ‑ (4s1.274p2.73) depending on distance between Ge atom and diamondoid surface. Highest Ge diamondoids vibrational longitudinal optical (LO) mode is blue shifted with respect to experimental bulk value which is the opposite case for C and Si. H surface atom effects on electronic and vibrational properties are discussed.

  9. Theory of ultrafast photoinduced heterogeneous electron transfer: Decay of vibrational coherence into a finite electronic-vibrational quasicontinuum

    NASA Astrophysics Data System (ADS)

    Ramakrishna, S.; Willig, F.; May, V.

    2001-08-01

    Photo-induced electron transfer from a surface attached dye molecule to the band levels of a semiconductor is modeled via an electronic-vibronic quasicontinuum. The description enables one to obtain a fairly accurate expression for the decay of the excited molecular state, including initial vibronic coherences. The model accounts for (a) the effect of a finite band width, (b) variations in reorganization energy and electronic coupling, (c) various energetic positions for the injecting level, (d) different initial vibrational wave packets in the excited state, and (e) two vibrational modes participating in the electron transfer process. Most cases are studied numerically and can be reasonably well understood from the obtained decay expression.

  10. Redox cycling of radical anion metabolites of toxic chemicals and drugs and the Marcus theory of electron transfer.

    PubMed Central

    Mason, R P

    1990-01-01

    A wide variety of aromatic compounds are enzymatically reduced to form anion free radicals that generally contain one more electron than their parent compounds. In general, the electron donor is any of a wide variety of flavoenzymes. Once formed, these anion free radicals reduce molecular oxygen to superoxide and regenerate the parent compound unchanged. The net reaction is the oxidation of the flavoenzyme's coenzymes and the reduction of molecular oxygen. This catalytic behavior has been described as futile metabolism or redox cycling. Electron transfer theory is being applied to these reactions and, in some cases, has successfully correlated Vmax and Km with the reduction potentials of the aromatic compounds. PMID:2176587

  11. Electron-electron cusp condition and asymptotic behavior for the Pauli potential in pair density functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2008-03-21

    In the ground state, the pair density n can be determined by solving a single auxiliary equation of a two-particle problem. Electron-electron cusp condition and asymptotic behavior for the Pauli potential of the effective potential of the two-particle equation are presented. PMID:18361562

  12. 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…

  13. 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.

  14. Many-body perturbation theory calculations on the electronic states of Li 2, LiNa and Na 2

    NASA Astrophysics Data System (ADS)

    Davies, D. W.; Jones, G. J. R.

    1981-07-01

    Quasi-degenerate many-body perturbation theory with a multi-configuration reference space is used to obtain potential curves for the ground and excited electronic states of Li 2, LiNa and Na 2. Correlation contributions are analyzed and the effect of potential curve crossing on laser action is discussed.

  15. Properties of Auger electrons following excitation of polarized atoms by polarized electrons

    NASA Astrophysics Data System (ADS)

    Kupliauskienė, A.; Tutlys, V.

    2009-01-01

    In non-relativistic approximation, the most general expression for differential cross sections describing the properties of Auger-electron emission induced in the excitation of polarized atoms by polarized electrons is obtained for the first time. The ways of the application of the general expressions suitable for the specific experimental conditions are outlined by deriving the expressions for the asymmetry parameters and the magnetic dichroism of the angular distribution of the Auger electrons as well as of the angular correlations between the scattered and Auger electrons.

  16. Double-hybrid density functional theory for excited electronic states of molecules

    NASA Astrophysics Data System (ADS)

    Grimme, Stefan; Neese, Frank

    2007-10-01

    Double-hybrid density functionals are based on a mixing of standard generalized gradient approximations (GGAs) for exchange and correlation with Hartree-Fock (HF) exchange and a perturbative second-order correlation part (PT2) that is obtained from the Kohn-Sham (GGA) orbitals and eigenvalues. This virtual orbital-dependent functional (dubbed B2PLYP) contains only two empirical parameters that describe the mixture of HF and GGA exchange (ax) and of the PT2 and GGA correlation (ac), respectively. Extensive testing has recently demonstrated the outstanding accuracy of this approach for various ground state problems in general chemistry applications. The method is extended here without any further empirical adjustments to electronically excited states in the framework of time-dependent density functional theory (TD-DFT) or the closely related Tamm-Dancoff approximation (TDA-DFT). In complete analogy to the ground state treatment, a scaled second-order perturbation correction to configuration interaction with singles (CIS(D)) wave functions developed some years ago by Head-Gordon et al. [Chem. Phys. Lett. 219, 21 (1994)] is computed on the basis of density functional data and added to the TD(A)-DFT/GGA excitation energy. The method is implemented by applying the resolution of the identity approximation and the efficiency of the code is discussed. Extensive tests for a wide variety of molecules and excited states (of singlet, triplet, and doublet multiplicities) including electronic spectra are presented. In general, rather accurate excitation energies (deviations from reference data typically <0.2eV) are obtained that are mostly better than those from standard functionals. Still, systematic errors are obtained for Rydberg (too low on average by about 0.3eV) and charge-transfer transitions but due to the relatively large ax parameter (0.53), B2PLYP outperforms most other functionals in this respect. Compared to conventional HF-based CIS(D), the method is more robust in

  17. Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO

    NASA Astrophysics Data System (ADS)

    Grüneis, Andreas

    2015-08-01

    We introduce a novel and efficient explicitly correlated implementation of second-order perturbation theory for solids. The required three-electron integrals are computed directly using a plane wave basis set. We parametrize the employed correlation factors using results previously obtained for a finite uniform electron gas simulation cell. We demonstrate for a range of solids that basis set converged correlation energies, equilibrium volumes, and bulk moduli can be obtained efficiently in this theory using a few ten orbitals per atom. To stretch the capabilities of this novel method we compute the Schottky defect formation energy in MgO, studying systems with 54 atoms in the supercell. We verify the accuracy of the calculated formation energies using the more accurate coupled cluster singles and doubles theory. Furthermore, we discuss other potential applications for the derived and implemented expressions such as an occupied orbital only correlation energy functional.

  18. 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.

  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. 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.

  1. 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.

  2. 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

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

    PubMed Central

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

    2013-01-01

    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. PMID:24068174

  4. Vibrational analysis, electronic structure and nonlinear optical properties of Levofloxacin by density functional theory

    NASA Astrophysics Data System (ADS)

    Gunasekaran, Sethu; Rajalakshmi, K.; Kumaresan, Subramanian

    2013-08-01

    The Fourier transform (FT-IR) spectrum of Levofloxacin was recorded in the region 4000-400 cm-1 and a complete vibrational assignment of fundamental vibrational modes of the molecule was carried out using density functional method. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using DFT (B3LYP) method by employing 6-31 G (d, p) basis sets. The most stable geometry of the molecule under investigation has been determined from the potential energy scan. The first-order hyperpolarizability (βo) and other related properties (μ, αo) of Levofloxacin are calculated using density functional theory (DFT) on a finite field approach. UV-vis spectrum of the molecule was recorded and the electronic properties, such as HOMO and LUMO energies were performed by DFT using 6-31 G (d, p) basis sets. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The other molecular properties like molecular electrostatic potential (MESP), Mulliken population analysis and thermodynamic properties of the title molecule have been calculated.

  5. Vibrational analysis, electronic structure and nonlinear optical properties of levofloxacin by density functional theory.

    PubMed

    Gunasekaran, Sethu; Rajalakshmi, K; Kumaresan, Subramanian

    2013-08-01

    The Fourier transform (FT-IR) spectrum of Levofloxacin was recorded in the region 4000-400 cm(-1) and a complete vibrational assignment of fundamental vibrational modes of the molecule was carried out using density functional method. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using DFT (B3LYP) method by employing 6-31 G (d, p) basis sets. The most stable geometry of the molecule under investigation has been determined from the potential energy scan. The first-order hyperpolarizability (βo) and other related properties (μ, αo) of Levofloxacin are calculated using density functional theory (DFT) on a finite field approach. UV-vis spectrum of the molecule was recorded and the electronic properties, such as HOMO and LUMO energies were performed by DFT using 6-31 G (d, p) basis sets. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The other molecular properties like molecular electrostatic potential (MESP), Mulliken population analysis and thermodynamic properties of the title molecule have been calculated. PMID:23685802

  6. 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

  7. 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.

  8. Theory of the electronic properties of mercury-cadmium-telluride alloys

    NASA Astrophysics Data System (ADS)

    Chen, A. B.; Sher, A.

    1984-02-01

    An accurate band-structure theory for semiconductor alloys was achieved. It has been successfully applied to Mercury-Cadmium-Telluride alloys (MCT), and is being extended to III-V and other II-VI semiconductor alloys. As a result of this research, ten papers have been published. Several other papers and one book are in progress. The most important finding was the origin of the major disorder and its effects on different parts of the band structure. The large s-energy fluctuation between the Hg and Cd sites was found to cause a large smearing in the density of states about 5 eV below the top of the valence band, but it produced very little bowing and scattering for the states near the band gap. A detailed study of these facts accounts for the lattice instability of MCT and its very high electron mobility. Another significant result is that, while Cd weakens a neighboring Hg-Te bond, Zn strengthens it. Such structural studies may help resolve the adverse structural difficulties affecting MCT as an infrared material.

  9. Actinide electronic structure based on the Dirac equation and density functional theory

    NASA Astrophysics Data System (ADS)

    Wills, John M.; Mattsson, Ann E.

    2013-03-01

    Density functional theory (DFT) provides a formally predictive basis for predicting the structural properties of actinides. Although available approximations to the exchange/correlation functional provide accurate predictions for many materials, they fail qualitatively and sometimes quantitatively when applied to actinides. Major contributors to this deficiency are an inadequate treatment of confinement physics and an incomplete treatment of relativity in the underlying equations. The development of a functional correctly incorporating confinement physics with a proper treatment of relativity would provide definitive, internally consistent predictions of actinide properties. To enable the development of such a functional and quantify the predictions of currently available functionals, we have developed an efficient first-principles electronic structure method based on the Dirac equation. Results are compared with current methods, and the implications for relativistic density functionals discussed. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  10. 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.

  11. 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. PMID:20866340

  12. Theory of electronic and spin-orbit proximity effects in graphene on Cu(111)

    NASA Astrophysics Data System (ADS)

    Frank, Tobias; Gmitra, Martin; Fabian, Jaroslav

    2016-04-01

    We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene π and copper d orbitals. Our electronic structure calculations agree well with the experimentally observed features. We carry out a graphene-Cu(111) distance dependent study to obtain proximity orbital and spin-orbit coupling parameters, by fitting the DFT results to a robust low energy model Hamiltonian. We find a strong distance dependence of the Rashba and intrinsic proximity induced spin-orbit coupling parameters, which are in the meV and hundreds of μ eV range, respectively, for experimentally relevant distances. The Dirac spectrum of graphene also exhibits a proximity orbital gap, of about 20 meV. Furthermore, we find a band inversion within the graphene states accompanied by a reordering of spin and pseudospin states, when graphene is pressed towards copper.

  13. Towers of Gravitational Theories

    NASA Astrophysics Data System (ADS)

    Goldberger, Walter D.; Rothstein, Ira Z.

    In this essay, we introduce a theoretical framework designed to describe black hole dynamics. The difficulties in understanding such dynamics stems from the proliferation of scales involved when one attempts to simultaneously describe all of the relevant dynamical degrees of freedom. These range from the modes that describe the black hole horizon, which are responsible for dissipative effects, to the long wavelength gravitational radiation that drains mechanical energy from macroscopic black hole bound states. We approach the problem from a Wilsonian point of view, by building a tower of theories of gravity each of which is valid at different scales. The methodology leads to multiple new results in diverse topics including phase transitions of Kaluza-Klein black holes and the interactions of spinning black hole in non-relativistic orbits. Moreover, our methods tie together speculative ideas regarding dualities for black hole horizons to real physical measurements in gravitational wave detectors.

  14. Towers of gravitational theories

    NASA Astrophysics Data System (ADS)

    Goldberger, Walter D.; Rothstein, Ira Z.

    2006-11-01

    In this essay we introduce a theoretical framework designed to describe black hole dynamics. The difficulties in understanding such dynamics stems from the proliferation of scales involved when one attempts to simultaneously describe all of the relevant dynamical degrees of freedom. These range from the modes that describe the black hole horizon, which are responsible for dissipative effects, to the long wavelength gravitational radiation that drains mechanical energy from macroscopic black hole bound states. We approach the problem from a Wilsonian point of view, by building a tower of theories of gravity each of which is valid at different scales. The methodology leads to multiple new results in diverse topics including phase transitions of Kaluza-Klein black holes and the interactions of spinning black hole in non-relativistic orbits. Moreover, our methods tie together speculative ideas regarding dualities for black hole horizons to real physical measurements in gravitational wave detectors.

  15. 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.

  16. Chromophore/DNA interactions: femto- to nanosecond spectroscopy, NMR structure, and electron transfer theory.

    PubMed

    von Feilitzsch, Till; Tuma, Jennifer; Neubauer, Heike; Verdier, Laurent; Haselsberger, Reinhard; Feick, Reiner; Gurzadyan, Gagik; Voityuk, Alexander A; Griesinger, Christian; Michel-Beyerle, Maria E

    2008-01-24

    quantum-chemical calculations. These predict a larger free energy change for hole transfer in the nonplanar conformation as compared to the planar one, whereas the difference in the electronic couplings is negligible. (iii) Kinetic studies of the directionality of the 1(X+)* induced hole injection reveal similarly fast decay components in both directions of the duplex, that is, in 5'-ZAX and 5'-XAZ, with the amplitude of the fast component being significantly reduced in 5'-XAZ. The NMR structure shows that local structural deviations from B-DNA are much more pronounced in the 3'-5' direction than in the 5'-3' direction. According to quantum-chemical calculations, the directionality of charge injection is not a universal feature of the DNA duplex but depends critically on the rotation angle of the aromatic plane of the acridinium within the pi stack. The arrangement of X+ in 5'-ZAX and 5'-XAZ corresponds to a conformation with weak directionality of the electronic couplings. The increased disorder in the 3'-5'direction favors slow hole transfer components at the expense of the fast ones. (iv) A comparison of the hole transfer in 5'-GAX and 5'-ZAG shows that classical Marcus theory can explain the ratio of the charge shift rates of more than 2 orders of magnitude on the basis of a free energy difference between G and Z of 0.3 eV. Both NMR structures and quantum-chemical calculations justify the appreciable neglect of differences of electronic couplings as well as in the reorganization energy in 5'-GAX and 5'-ZAG. Despite the attractive concept for the behavior of floppy DNA oligonucleotides, in this acridinium/DNA system, there is no evidence for conformational gating, that is, for fluctuations in the electronic couplings that permit the ET to occur. PMID:18163608

  17. 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.

  18. 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.

  19. Does electron-transfer theory explain large rate differences in singlet and triplet excited state electron-transfer reactions?

    SciTech Connect

    Zusman, L.D.; Kurnikov, I.V.; Beratan, D.N.

    1995-12-31

    Gray and coworkers have shown that intramolecular electron-transfer rates from singlet and triplet excited states in iridium(spacer)pyridinium complexes can be vastly different (>5 orders of magnitude). We have analyzed the possible sources of these differences, including effects that may arise from reorganization energies, free energies, and tunneling matrix elements. When distance dependent reorganization energies and energy dependent tunneling matrix elements are included, a systematic framework emerges to describe these electron-transfer reactions.

  20. 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.

  1. 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

  2. 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).

  3. 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

  4. 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

  5. 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. PMID:26018044

  6. Spin flips in cyclotron emission by an electron

    NASA Astrophysics Data System (ADS)

    Melrose, D. B.; Russell, K.

    2002-01-01

    The spin dependence of cyclotron emission is treated using the non-relativistic limit of the Dirac equation; the Schrödinger-Pauli theory is inadequate because of the importance of spin-orbit coupling, which is an intrinsically relativistic effect. Only the choice of the magnetic moment as the spin operator is physically acceptable; all other spin operators precess at a rate comparable with or in excess of cyclotron transition rates. The spin-flip (s = 1 → -1) transition rate is smaller than the non-spin-flip of the order B/Bc (Bc = 4.4 × 109 T), and the reverse spin-flip (s = -1 → +1) transition rate is smaller by a further factor of order (B/Bc)2, implying that it is strongly forbidden. It is shown that there is a preference for electrons with spin s = 1 initially in a high Landau level, n ≫ 1, to relax to the ground state, s = -1, n = 0, by stepwise jumps to the lowest Landau level for s = 1 and then making the spin-flip transition to s = -1, rather than making the spin-flip transition from a higher Landau level, and that this preference increases with decreasing B/Bc.

  7. 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.

  8. 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.

  9. Evidence for strong electron correlations in graphene molecular fragments: Theory and experiments on two-photon absorptions

    NASA Astrophysics Data System (ADS)

    Aryanpour, Karan; Roberts, Adam; Sandhu, Arvinder; Shukla, Alok; Mazumdar, Sumit

    2013-03-01

    Historically, the occurrence of the lowest two-photon state below the optical one-photon state in linear polyenes, polyacetylenes and polydiacetylenes provided the strongest evidence for strong electron correlations in these linear π-conjugated systems. We demonstrate similar behavior in several molecular fragments of graphene with D6 h symmetry, theoretically and experimentally. Theoretically, we have calculated one versus two-photon absorptions in coronene, two different hexabenzocoronenes and circumcoronene, within the Pariser-Parr-Pople π-electron Hamiltonian using high order configuration interaction. Experimentally, we have performed z-scan measurements using a white light super-continuum source on coronene and hexa-peri-hexabenzocoronene to determine frequency-dependent two-photon absorption coefficients, for comparison to the ground state absorptions. Excellent agreement between experiment and theory in our work gives strong evidence for significant electron correlations between the π-electrons in the graphene molecular fragments. We particularly benchmark high order electron-hole excitations in graphene fragments as a key element behind the agreement between theory and experiment in this work. We acknowledge NSF-CHE-1151475 grant as our funding source.

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

    DOE PAGESBeta

    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.

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

    NASA Astrophysics Data System (ADS)

    Rusz, Ján; Idrobo, Juan Carlos

    2016-03-01

    It was recently proposed that electron magnetic circular dichroism can be measured in scanning transmission electron microscopy with atomic resolution by tuning the phase distribution of an 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. We present the calculated optimized astigmatic probes and discuss how to achieve them experimentally.

  12. Aberrated electron probes for novel spectroscopy with atomic resolution: theory and practical aspects

    SciTech Connect

    Rusz, Jan; Idrobo Tapia, Juan Carlos

    2016-01-01

    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. We present the calculated optimized astigmatic probes and discuss how to achieve them experimentally.

  13. 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.

  14. 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.

  15. 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…

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

    NASA Astrophysics Data System (ADS)

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

    2015-11-01

    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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. Theory of coupled whistler-electron temperature gradient mode in high beta plasma: Application to linear plasma device

    SciTech Connect

    Singh, S. K.; Awasthi, L. M.; Singh, R.; Kaw, P. K.; Jha, R.; Mattoo, S. K.

    2011-10-15

    This paper presents a theory of coupled whistler (W) and electron temperature gradient (ETG) mode using two-fluid model in high beta plasma. Non-adiabatic ion response, parallel magnetic field perturbation ({delta}B{sub z}), perpendicular magnetic flutter ({delta}B{sub perpendicular}), and electron collisions are included in the treatment of theory. A linear dispersion relation for whistler-electron temperature gradient (W-ETG) mode is derived. The numerical results obtained from this relation are compared with the experimental results observed in large volume plasma device (LVPD) [Awasthi et al., Phys. Plasma 17, 42109 (2010)]. The theory predicts that the instability grows only where the temperature gradient is finite and the density gradient flat. For the parameters of the experiment, theoretically estimated frequency and wave number of W-ETG mode match with the values corresponding to the peak in the power spectrum observed in LVPD. By using simple mixing length argument, estimated level of fluctuations of W-ETG mode is in the range of fluctuation level observed in LVPD.

  2. 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

  3. Theory of strongly correlated electron systems. I. Intersite Coulomb interaction and the approximation of renormalized fermions in total energy calculations

    NASA Astrophysics Data System (ADS)

    Sandalov, I.; Lundin, U.; Eriksson, O.

    The diagrammatic strong-coupling perturbation theory (SCPT) for correlated electron systems is developed for intersite Coulomb interaction and for a nonorthogonal basis set. The construction is based on iterations of exact closed equations for many-electron Green functions (GFs) for Hubbard operators in terms of functional derivatives with respect to external sources. The graphs, which do not contain the contributions from the fluctuations of the local population numbers of the ion states, play a special role: a one-to-one correspondence is found between the subset of such graphs for the many-electron GFs and the complete set of Feynman graphs of weak-coupling perturbation theory (WCPT) for single-electron GFs. This fact is used for formulation of the approximation of renormalized Fermions (ARF) in which the many-electron quasi-particles behave analogously to normal Fermions. Then, by analyzing: (a) Sham's equation, which connects the self-energy and the exchange-correlation potential in density functional theory (DFT); and (b) the Galitskii and Migdal expressions for the total energy, written within WCPT and within ARF SCPT, a way we suggest a method to improve the description of the systems with correlated electrons within the local density approximation (LDA) to DFT. The formulation, in terms of renormalized Fermions LDA (RF LDA), is obtained by introducing the spectral weights of the many-electron GFs into the definitions of the charge density, the overlap matrices, effective mixing and hopping matrix elements, into existing electronic structure codes, whereas the weights themselves have to be found from an additional set of equations. Compared with LDA+U and self-interaction correction (SIC) methods, RF LDA has the advantage of taking into account the transfer of spectral weights, and, when formulated in terms of GFs, also allows for consideration of excitations and nonzero temperature. Going beyond the ARF SCPT, as well as RF LDA, and taking into account the

  4. Angular distributions of electrons photoemitted from core levels of oriented diatomic molecules: Multiple scattering theory in non-spherical potentials

    SciTech Connect

    Diez Muino, R.; Rolles, D.; Garcia de Abajo, F.J.; Fadley, C.S.; Van Hove, M.A.

    2001-09-06

    We use multiple scattering in non-spherical potentials (MSNSP) to calculate the angular distributions of electrons photoemitted from the 1s-shells of CO and N2 gas-phase molecules with fixed-in-space orientations. For low photoelectron kinetic energies (E<50 eV), as appropriate to certain shape-resonances, the electron scattering must be represented by non-spherical scattering potentials, which are naturally included in our formalism. Our calculations accurately reproduce the experimental angular patterns recently measured by several groups, including those at the shape-resonance energies. The MSNSP theory thus enhances the sensitivity to spatial electronic distribution and dynamics, paving the way toward their determination from experiment.

  5. Quantum field theory treatment of magnetic effects on the spin and orbital angular momentum of a free electron

    NASA Astrophysics Data System (ADS)

    Kurian, P.; Verzegnassi, C.

    2016-01-01

    We consider in a quantum field theory framework the effects of a classical magnetic field on the spin and orbital angular momentum (OAM) of a free electron. We derive formulae for the changes in the spin and OAM due to the introduction of a general classical background field. We consider then a constant magnetic field, in which case the relevant expressions of the effects become much simpler and conversions between spin and OAM become readily apparent. An estimate of the expectation values for a realistic electron state is also given. Our findings may be of interest to researchers in spintronics and the field of quantum biology, where electron spin has been implicated on macroscopic time and energy scales.

  6. 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.

  7. Correlation Energy of the Homogeneous Electron Gas from Adiabatic Connection Fluctuation-Dissipation Theory including Exact Exchange kernel

    NASA Astrophysics Data System (ADS)

    Colonna, Nicola; de Gironcoli, Stefano

    2014-03-01

    We have developed an expression for the electronic correlation energy via the Adiabatic Connection Fluctuation-Dissipation Theorem (ACFDT) going beyond the Random-Phase Approximation (RPA) by including exact exchange contribution to the kernel (RPAx). Our derivation is valid and efficient for general systems. It is based on an eigenvalue decomposition of the time dependent response function of the Many Body system in the limit of vanishing coupling constant, evaluated by Density Functional Perturbation Theory. We tested the accuracy of this approximation on the homogeneous electron gas. Within RPAx, the correlation energy of the homogeneous electron gas improves significantly with respect to the RPA results up to densities of the order of rs ~ 10 . However, beyond this value, the RPAx response function becomes pathological and the approximation breaks down. We have also evaluated the dependence of the correlation energy on the spin magnetization of the system. Both RPA an RPAx are in excellent agreement with accurate Quantum Monte Carlo results.

  8. 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.

  9. The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations.

    SciTech Connect

    Judith C. Yang; Ralph G. Nuzzo, Duane Johnson, Anatoly Frenkel

    2008-07-01

    The distinguishing feature of our collaborative program of study is the focus it brings to emergent phenomena originating from the unique structural/electronic environments found in nanoscale materials. We exploit and develop frontier methods of atomic-scale materials characterization based on electron microscopy (Yang) and synchrotron X-ray absorption spectroscopy (Frenkel) that are in turn coupled innately with advanced first principles theory and methods of computational modeling (Johnson). In the past year we have made significant experimental advances that have led to important new understandings of the structural dynamics of what are unquestionably the most important classes of heterogeneous catalysts—the materials used to both produce and mitigate the consequences of the use of liquid hydrocarbon fuels.

  10. 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.

  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. Are Electron Partial Waves Real

    NASA Astrophysics Data System (ADS)

    Yenen, O.; McLaughlin, K. W.

    2005-05-01

    Experiments determining the partial wave content of electrons are uncommon. The standard approach to partial wave expansion of the wavefunction of electrons often ignores their spin. In this non-relativistic approximation the partial waves are labeled by their orbital angular momentum quantum number, e.g. d-waves. As our previous work has shown, this non-relativistic approximation usually fails for photoelectrons. Partial waves should be further specified by their total angular momentum. With d-waves for example, one would need to distinguish between d3/2 and d5/2 partial waves. Although energetically degenerate, fully relativistic d3/2 and d5/2 partial waves of photoelectrons have fundamentally different angular distributions. Using experimental and theoretical methods we have developed, we obtain partial wave probabilities of photoelectrons from polarization measurements of ionic fluorescence. We found that for selected states of the residual ion, there are energy regions where the photoelectron is in a single partial wave with predictable angular distributions.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. Applications of the Hybrid Theory to the Scattering of Electrons from HE+ and Li++ and Resonances in these Systems

    NASA Technical Reports Server (NTRS)

    Bhatia, Anand K.

    2008-01-01

    Applications of the hybrid theory to the scattering of electrons from Ile+ and Li++ and resonances in these systems, A. K. Bhatia, NASA/Goddard Space Flight Center- The Hybrid theory of electron-hydrogen elastic scattering [I] is applied to the S-wave scattering of electrons from He+ and Li++. In this method, both short-range and long-range correlations are included in the Schrodinger equation at the same time. Phase shifts obtained in this calculation have rigorous lower bounds to the exact phase shifts and they are compared with those obtained using the Feshbach projection operator formalism [2], the close-coupling approach [3], and Harris-Nesbet method [4]. The agreement among all the calculations is very good. These systems have doubly-excited or Feshbach resonances embedded in the continuum. The resonance parameters for the lowest ' S resonances in He and Li+ are calculated and they are compared with the results obtained using the Feshbach projection operator formalism [5,6]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances and the continuum in which these resonances are embedded.

  2. Band gap and electronic structure of cubic, rhombohedral, and orthorhombic In2O3 polymorphs: Experiment and theory

    NASA Astrophysics Data System (ADS)

    de Boer, T.; Bekheet, M. F.; Gurlo, A.; Riedel, R.; Moewes, A.

    2016-04-01

    Recent studies on In2O3 have revealed a rich phase diagram and have led to the discovery of new In2O3 polymorphs, including the synthesis and ambient recovery of Pbcn In2O3 . The electronic properties of this new phase are studied together with other better-known polymorphs (I a 3 ¯ and R 3 ¯c ) using soft x-ray absorption and emission spectroscopy, directly probing the partial density of states and transition matrix elements. Together with complementary full-potential all-electron density functional theory calculations, this allows important material parameters, such as the electronic band gap and partial density of states, to be elucidated. Excellent agreement between experiment and theory is obtained, with band gaps of 3.2 ±0.3 ,3.1 ±0.3 , and 2.9 ±0.3 eV determined for the I a 3 ¯ , R 3 ¯c , and Pbcn In2O3 polymorphs, respectively. The effective mass of carriers in Pbcn In2O3 is predicted to be 12% less than in the widely used I a 3 ¯ polymorph while having a similar effective optical band gap.

  3. 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

  4. Computer simulation of high resolution transmission electron micrographs: theory and analysis

    SciTech Connect

    Kilaas, R.

    1985-03-01

    Computer simulation of electron micrographs is an invaluable aid in their proper interpretation and in defining optimum conditions for obtaining images experimentally. Since modern instruments are capable of atomic resolution, simulation techniques employing high precision are required. This thesis makes contributions to four specific areas of this field. First, the validity of a new method for simulating high resolution electron microscope images has been critically examined. Second, three different methods for computing scattering amplitudes in High Resolution Transmission Electron Microscopy (HRTEM) have been investigated as to their ability to include upper Laue layer (ULL) interaction. Third, a new method for computing scattering amplitudes in high resolution transmission electron microscopy has been examined. Fourth, the effect of a surface layer of amorphous silicon dioxide on images of crystalline silicon has been investigated for a range of crystal thicknesses varying from zero to 2 1/2 times that of the surface layer.

  5. 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.

  6. 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.

  7. Theory of radiative electron attachment to molecules: Benchmark study of CN-

    NASA Astrophysics Data System (ADS)

    Douguet, Nicolas; Fonseca dos Santos, Samantha; Raoult, Maurice; Dulieu, Olivier; Orel, Ann E.; Kokoouline, Viatcheslav

    2013-11-01

    We have developed an approach based on first principles to study the process of radiative electron attachment (REA) to linear molecules of astrophysical interest in collisions between the molecules and electrons at energies below 1 eV. The approach is based on accurate ab initio calculations of electronic bound and continuum states of the negative ion. The electronic continuum states are obtained with the complex-Kohn variational method. The benchmark calculation for the REA to the simplest negative ion CN-, which was recently observed in the interstellar medium, has produced a relatively low rate coefficient α(T)=7.3×10-16 cm3/s at T=30 K. Moreover, our results are shown to agree well with microscopic reversibility applied on a recent photodetachment experiment on CN-. Finally, the study confirms a previous assessment that the CN- ion is unlikely be formed by REA in the interstellar medium.

  8. Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation

    PubMed Central

    Gidopoulos, Nikitas I.; Gross, E. K. U.

    2014-01-01

    A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system of electrons and nuclei can be written, without approximation, as a Born–Oppenheimer (BO)-type product of a nuclear wave function, X(R), and an electronic one, ΦR(r), which depends parametrically on the nuclear configuration R. From the variational principle, we deduce formally exact equations for ΦR(r) and X(R). The algebraic structure of the exact nuclear equation coincides with the corresponding one in the adiabatic approximation. The electronic equation, however, contains terms not appearing in the adiabatic case, which couple the electronic and the nuclear wave functions and account for the electron–nuclear correlation beyond the BO level. It is proposed that these terms can be incorporated using an optimized local effective potential. PMID:24516183

  9. 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.

  10. Theory of coherent electron-scale magnetic structures in space plasma turbulence

    NASA Astrophysics Data System (ADS)

    Jovanović, Dušan; Alexandrova, Olga; Maksimović, Milan

    2015-08-01

    Recent spacecraft observations in the solar wind and in the Earth’s magnetosheath indicate that the dissipation range of magnetic turbulence probably takes place at electron scales. Here, we derive nonlinear electron magnetohydrodynamic (EMHD) equations for warm plasma, i.e. with the ratio of thermodynamic and magnetic pressures, β ∼ 1. This model describes plasma turbulence under the solar wind and magnetosheath conditions on the electron spatial scales and with the characteristic frequency that does not exceed the electron gyrofrequency. We show that at electron scales and in the presence of a sufficiently large temperature anisotropy {T}{e\\perp }/{T}{e\\parallel }\\gt 1, there exist self-organized, coherent, nonlinear dipole vortex structures associated with obliquely propagating whistler waves. These can be visualized as pairs of counterstreaming helicoidal currents that produce both the compressional and torsional perturbations of the magnetic field. In contrast to the previously known long-range EMHD dipolar vortices in a cold plasma, this novel solution is an evanescent mode, strongly localized in space (with wave numbers {k}\\perp \\gg {k}\\parallel ). It can constitute a building block for the plasma turbulence at short scales and provide a possible scenario of turbulence dissipation at electron scales.

  11. Imaging Excited Orbitals of Quantum Dots: Experiment and Electronic Structure Theory.

    PubMed

    Nienhaus, Lea; Goings, Joshua J; Nguyen, Duc; Wieghold, Sarah; Lyding, Joseph W; Li, Xiaosong; Gruebele, Martin

    2015-11-25

    Electronically excited orbitals play a fundamental role in chemical reactivity and spectroscopy. In nanostructures, orbital shape is diagnostic of defects that control blinking, surface carrier dynamics, and other important optoelectronic properties. We capture nanometer resolution images of electronically excited PbS quantum dots (QDs) by single molecule absorption scanning tunneling microscopy (SMA-STM). Dots with a bandgap of ∼1 eV are deposited on a transparent gold surface and optically excited with red or green light to produce hot carriers. The STM tip-enhanced laser light produces a large excited-state population, and the Stark effect allows transitions to be tuned into resonance by changing the sample voltage. Scanning the QDs under laser excitation, we were able to image electronic excitation to different angular momentum states depending on sample bias. The shapes differ from idealized S- or P-like orbitals due to imperfections of the QDs. Excitation of adjacent QD pairs reveals orbital alignment, evidence for electronic coupling between dots. Electronic structure modeling of a small PbS QD, when scaled for size, reveals Stark tuning and variation in the transition moment of different parity states, supporting the simple one-electron experimental interpretation in the hot carrier limit. The calculations highlight the sensitivity of orbital density to applied field, laser wavelength, and structural fluctuations of the QD. PMID:26518039

  12. 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}

  13. 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.

  14. 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.

  15. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria

    NASA Astrophysics Data System (ADS)

    Nolan, Michael; Grigoleit, Sonja; Sayle, Dean C.; Parker, Stephen C.; Watson, Graeme W.

    2005-02-01

    We present periodic density functional theory (DFT) calculations of bulk ceria and its low index surfaces (1 1 1), (1 1 0) and (1 0 0). We find that the surface energies increase in the order (1 1 1) > (1 1 0) > (1 0 0), while the magnitude of the surface relaxations follows the inverse order. The electronic properties of the bulk and surfaces are analysed by means of the electronic density of states and the electron density. We demonstrate that the bonding in pure ceria is partially covalent and analysis of the resulting electronic states confirms the presence of localised Ce 4f states above the Fermi level. The surface atoms show only a small change in the charge distribution in comparison to the bulk and from the DOS the main differences are due to the changes in the oxygen 2p and cerium 5 d states. Investigation of the atomic and electronic structure of an oxygen vacancy on the (1 0 0) surface shows the problems DFT can have with the description of strongly localised systems, wrongly predicting electron delocalisation over all of the cerium atoms in the simulation cell. We demonstrate an improvement in the description of the strongly correlated cerium 4f states in partially reduced ceria by applying the DFT+U methodology, which leads to the appearance of a new gap state between the valence band and the empty Ce 4f band. Analysis of the partial charge density shows that these states are localised on the Ce III ions neighbouring the oxygen vacancy. In terms of classical defect chemistry, the vacancy is bound by two neighbouring Ce III ions, which have been reduced from Ce IV, i.e. VO··+2CeCe'. The remaining Ce ions are in the Ce IV oxidation state. The localisation of Ce 4f electrons modifies the predicted structure of the defective surface.

  16. Nonlinear theory of pitch-angle scattering of relativistic electrons by EMIC waves in the inner magnetosphere

    NASA Astrophysics Data System (ADS)

    Omura, Y.; Zhao, Q.

    2012-12-01

    We study the nonlinear interaction between relativistic electrons and a coherent Electromagnetic Ion Cyclotron (EMIC) wave. We assume a coherent rising-tone emission as found in recent spacecraft observations of EMIC waves[1,2]. Considering the frequency variation, we derive the second-order resonance condition for interaction between a relativistic electron and a coherent EMIC wave[3]. The second-order resonance condition controlling nonlinear wave trapping of resonant electrons depends on an inhomogeneity factor S which is a function of the frequency sweep rate, the gradient of the magnetic field, and the wave amplitude. There occurs nonlinear trappin g of electrons by the wave potential, if |S|<1. A non-zero value of S induces very effective pitch angle scattering. When an EMIC triggered emission is generated near the equator and propagates toward the high latitude, both the spatial inhomogeneity and the rising-tone frequency result in enhanced precipitation of relativistic electrons with the time scale of EMIC triggered emission (tens of seconds), which is a possible cause of the relativistic electron microbursts observed at low altitudes. [1] J. S. Pickett,, B. Grison, Y. Omura, M. J. Engebretson, I. Dandouras, A. Masson, M. L. Adrian, O. Santolik, P. M. E. Decreau, N. Cornilleau-Wehrlin, and D. Constantinescu, Cluster observations of EMIC triggered emissions in association with Pc1 waves near Earth's plasmapause, Geophys. Res. Lett., 37, L09104, doi:10.1029/2010GL042648, 2010. [2] Y. Omura, J. S. Pickett, B. Grison, O. Santolik, I. Dandouras, M. Engebretson, P. M. E. Decreau, A. Masson, Theory and observation of electromagnetic ion cyclotron triggered emissions in the magnetosphere, J. Geophys. Res., 115, A07234, doi:10.1029/2010JA015300, 2010. [3] Y. Omura and Q. Zhao, Nonlinear pitch-angle scattering of relativistic electrons by EMIC waves in the inner magnetosphere, J. Geophys. Res., in press.

  17. Low-energy electron diffraction and density functional theory study of potassium adsorbed on Pb(1 0 0)

    NASA Astrophysics Data System (ADS)

    Huang, Y.-T.; Diehl, R. D.; Pulkkinen, A.; Pussi, K.

    2015-09-01

    Alkali metal adsorption systems provide important models for chemisorption. Low-energy electron diffraction experiments and density functional theory calculations were carried out for the adsorption of potassium on Pb(1 0 0). The stable structure for all submonolayer coverages was found to be the commensurate c(2   ×   2) structure, with potassium atoms located in substitutional sites in the top substrate layer. This structure is temperature activated and occurs for adsorption or annealing of the film above 200 K. This finding is consistent with an earlier theory that proposed that for substrates with low energies of vacancy formation, substitutional structures can be the most stable. The structural and vibrational parameters deduced from the experiment are in agreement with the calculated values, and these values fit well into and add to the database of alkali metal adsorption properties.

  18. Low-energy electron diffraction and density functional theory study of potassium adsorbed on Pb(1 0 0).

    PubMed

    Huang, Y-T; Diehl, R D; Pulkkinen, A; Pussi, K

    2015-09-01

    Alkali metal adsorption systems provide important models for chemisorption. Low-energy electron diffraction experiments and density functional theory calculations were carried out for the adsorption of potassium on Pb(1 0 0). The stable structure for all submonolayer coverages was found to be the commensurate c(2   ×   2) structure, with potassium atoms located in substitutional sites in the top substrate layer. This structure is temperature activated and occurs for adsorption or annealing of the film above 200 K. This finding is consistent with an earlier theory that proposed that for substrates with low energies of vacancy formation, substitutional structures can be the most stable. The structural and vibrational parameters deduced from the experiment are in agreement with the calculated values, and these values fit well into and add to the database of alkali metal adsorption properties. PMID:26202693

  19. 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

  20. 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...