Dispersion and line shape of plasmon satellites in one, two, and three dimensions

DOE PAGES

Vigil-Fowler, Derek; Louie, Steven G.; Lischner, Johannes

2016-06-27

Using state-of-the-art many-body Green's function calculations based on the GW plus cumulant approach, we analyze the properties of plasmon satellites in the electron spectral function resulting from electron-plasmon interactions in one-, two-, and three-dimensional systems. Specifically, we show how their dispersion relation, line shape, and linewidth are related to the properties of the constituent electrons and plasmons. In addition, to gain insight into the many-body processes giving rise to the formation of plasmon satellites, we connect the GW plus cumulant approach to a many-body wave-function picture of electron-plasmon interactions and introduce the coupling-strength-weighted electron-plasmon joint density states as a powerfulmore » concept for understanding plasmon satellites.« less

Dispersion characteristics of anisotropic unmagnetized ultra-relativistic transverse plasma wave with arbitrary electron degeneracy

NASA Astrophysics Data System (ADS)

Sarfraz, M.; Farooq, H.; Abbas, G.; Noureen, S.; Iqbal, Z.; Rasheed, A.

2018-03-01

Thermal momentum space anisotropy is ubiquitous in many astrophysical and laboratory plasma environments. Using Vlasov-Maxwell's model equations, a generalized polarization tensor for a collisionless ultra-relativistic unmagnetized electron plasma is derived. In particular, the tensor is obtained by considering anisotropy in the momentum space. The integral of moments of Fermi-Dirac distribution function in terms of Polylog functions is used for describing the border line plasma systems (T/e TF e ≈1 ) comprising arbitrary electron degeneracy, where Te and TF e, are thermal and Fermi temperatures, respectively. Furthermore, the effects of variation in thermal momentum space anisotropy on the electron equilibrium number density and the spectrum of electromagnetic waves are analyzed.

Analytic Wave Functions for the Half-Filled Lowest Landau Level

NASA Astrophysics Data System (ADS)

Ciftja, Orion

We consider a two-dimensional strongly correlated electronic system in a strong perpendicular magnetic field at half-filling of the lowest Landau level (LLL). We seek to build a wave function that, by construction, lies entirely in the Hilbert space of the LLL. Quite generally, a wave function of this nature can be built as a linear combination of all possible Slater determinants formed by using the complete set of single-electron states that belong to the LLL. However, due to the vast number of Slater determinant states required to form such basis functions, the expansion is impractical for any but the smallest systems. Thus, in practice, the expansion must be truncated to a small number of Slater determinants. Among many possible LLL Slater determinant states, we note a particular special class of such wave functions in which electrons occupy either only even, or only odd angular momentum states. We focus on such a class of wave functions and obtain analytic expressions for various quantities of interest. Results seem to suggest that these special wave functions, while interesting and physically appealing, are unlikely to be a very good approximation for the exact ground state at half-filling factor. The overall quality of the description can be improved by including other additional LLL Slater determinant states. It is during this process that we identify another special family of suitable LLL Slater determinant states to be used in an enlarged expansion.

What Density Functional Theory could do for Quantum Information

NASA Astrophysics Data System (ADS)

Mattsson, Ann

2015-03-01

The Hohenberg-Kohn theorem of Density Functional Theory (DFT), and extensions thereof, tells us that all properties of a system of electrons can be determined through their density, which uniquely determines the many-body wave-function. Given access to the appropriate, universal, functionals of the density we would, in theory, be able to determine all observables of any electronic system, without explicit reference to the wave-function. On the other hand, the wave-function is at the core of Quantum Information (QI), with the wave-function of a set of qubits being the central computational resource in a quantum computer. While there is seemingly little overlap between DFT and QI, reliance upon observables form a key connection. Though the time-evolution of the wave-function and associated phase information is fundamental to quantum computation, the initial and final states of a quantum computer are characterized by observables of the system. While observables can be extracted directly from a system's wave-function, DFT tells us that we may be able to intuit a method for extracting them from its density. In this talk, I will review the fundamentals of DFT and how these principles connect to the world of QI. This will range from DFT's utility in the engineering of physical qubits, to the possibility of using it to efficiently (but approximately) simulate Hamiltonians at the logical level. The apparent paradox of describing algorithms based on the quantum mechanical many-body wave-function with a DFT-like theory based on observables will remain a focus throughout. The ultimate goal of this talk is to initiate a dialog about what DFT could do for QI, in theory and in practice. 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.

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

NASA Astrophysics Data System (ADS)

Chen, Zhenhua; Chen, Xun; Wu, Wei

2013-04-01

In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

A Study of the Errors of the Fixed-Node Approximation in Diffusion Monte Carlo

NASA Astrophysics Data System (ADS)

Rasch, Kevin M.

Quantum Monte Carlo techniques stochastically evaluate integrals to solve the many-body Schrodinger equation. QMC algorithms scale favorably in the number of particles simulated and enjoy applicability to a wide range of quantum systems. Advances in the core algorithms of the method and their implementations paired with the steady development of computational assets have carried the applicability of QMC beyond analytically treatable systems, such as the Homogeneous Electron Gas, and have extended QMC's domain to treat atoms, molecules, and solids containing as many as several hundred electrons. FN-DMC projects out the ground state of a wave function subject to constraints imposed by our ansatz to the problem. The constraints imposed by the fixed-node Approximation are poorly understood. One key step in developing any scientific theory or method is to qualify where the theory is inaccurate and to quantify how erroneous it is under these circumstances. I investigate the fixed-node errors as they evolve over changing charge density, system size, and effective core potentials. I begin by studying a simple system for which the nodes of the trial wave function can be solved almost exactly. By comparing two trial wave functions, a single determinant wave function flawed in a known way and a nearly exact wave function, I show that the fixed-node error increases when the charge density is increased. Next, I investigate a sequence of Lithium systems increasing in size from a single atom, to small molecules, up to the bulk metal form. Over these systems, FN-DMC calculations consistently recover 95% or more of the correlation energy of the system. Given this accuracy, I make a prediction for the binding energy of Li4 molecule. Last, I turn to analyzing the fixed-node error in first and second row atoms and their molecules. With the appropriate pseudo-potentials, these systems are iso-electronic, show similar geometries and states. One would expect with identical number of particles involved in the calculation, errors in the respective total energies of the two iso-electronic species would be quite similar. I observe, instead, that the first row atoms and their molecules have errors larger by twice or more in size. I identify a cause for this difference in iso-electronic species. The fixed-node errors in all of these cases are calculated by careful comparison to experimental results, showing that FN-DMC to be a robust tool for understanding quantum systems and also a method for new investigations into the nature of many-body effects.

Effects of dust size distribution on dust acoustic waves in two-dimensional unmagnetized dusty plasma

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

He Guangjun; Duan Wenshan; Tian Duoxiang

2008-04-15

For unmagnetized dusty plasma with many different dust grain species containing both hot isothermal electrons and ions, both the linear dispersion relation and the Kadomtsev-Petviashvili equation for small, but finite amplitude dust acoustic waves are obtained. The linear dispersion relation is investigated numerically. Furthermore, the variations of amplitude, width, and propagation velocity of the nonlinear solitary wave with an arbitrary dust size distribution function are studied as well. Moreover, both the power law distribution and the Gaussian distribution are approximately simulated by using appropriate arbitrary dust size distribution functions.

Spin flux and magnetic solitons in an interacting two-dimensional electron gas: Topology of two-valued wave functions

NASA Astrophysics Data System (ADS)

John, Sajeev; Golubentsev, Andrey

1995-01-01

It is suggested that an interacting many-electron system in a two-dimensional lattice may condense into a topological magnetic state distinct from any discussed previously. This condensate exhibits local spin-1/2 magnetic moments on the lattice sites but is composed of a Slater determinant of single-electron wave functions which exist in an orthogonal sector of the electronic Hilbert space from the sector describing traditional spin-density-wave or spiral magnetic states. These one-electron spinor wave functions have the distinguishing property that they are antiperiodic along a closed path encircling any elementary plaquette of the lattice. This corresponds to a 2π rotation of the internal coordinate frame of the electron as it encircles the plaquette. The possibility of spinor wave functions with spatial antiperiodicity is a direct consequence of the two-valuedness of the internal electronic wave function defined on the space of Euler angles describing its spin. This internal space is the topologically, doubly-connected, group manifold of SO(3). Formally, these antiperiodic wave functions may be described by passing a flux which couples to spin (rather than charge) through each of the elementary plaquettes of the lattice. When applied to the two-dimensional Hubbard model with one electron per site, this new topological magnetic state exhibits a relativistic spectrum for charged, quasiparticle excitations with a suppressed one-electron density of states at the Fermi level. For a topological antiferromagnet on a square lattice, with the standard Hartree-Fock, spin-density-wave decoupling of the on-site Hubbard interaction, there is an exact mapping of the low-energy one-electron excitation spectrum to a relativistic Dirac continuum field theory. In this field theory, the Dirac mass gap is precisely the Mott-Hubbard charge gap and the continuum field variable is an eight-component Dirac spinor describing the components of physical electron-spin amplitude on each of the four sites of the elementary plaquette in the original Hubbard model. Within this continuum model we derive explicitly the existence of hedgehog Skyrmion textures as local minima of the classical magnetic energy. These magnetic solitons carry a topological winding number μ associated with the vortex rotation of the background magnetic moment field by a phase angle 2πμ along a path encircling the soliton. Such solitons also carry a spin flux of μπ through the plaquette on which they are centered. The μ=1 hedgehog Skyrmion describes a local transition from the topological (antiperiodic) sector of the one-electron Hilbert space to the nontopological sector. We derive from first principles the existence of deep level localized electronic states within the Mott-Hubbard charge gap for the μ=1 and 2 solitons. The spectrum of localized states is symmetric about E=0 and each subgap electronic level can be occupied by a pair of electrons in which one electron resides primarily on one sublattice and the second electron on the other sublattice. It is suggested that flux-carrying solitons and the subgap electronic structure which they induce are important in understanding the physical behavior of doped Mott insulators.

On the physical interpretation of the nuclear molecular orbital energy.

PubMed

Charry, Jorge; Pedraza-González, Laura; Reyes, Andrés

2017-06-07

Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.

Dynamic correlations in the highly dilute 2D electron liquid: Loss function, critical wave vector and analytic plasmon dispersion

NASA Astrophysics Data System (ADS)

Drachta, Jürgen T.; Kreil, Dominik; Hobbiger, Raphael; Böhm, Helga M.

2018-03-01

Correlations, highly important in low-dimensional systems, are known to decrease the plasmon dispersion of two-dimensional electron liquids. Here we calculate the plasmon properties, applying the 'Dynamic Many-Body Theory', accounting for correlated two-particle-two-hole fluctuations. These dynamic correlations are found to significantly lower the plasmon's energy. For the data obtained numerically, we provide an analytic expression that is valid across a wide range both of densities and of wave vectors. Finally, we demonstrate how this can be invoked in determining the actual electron densities from measurements on an AlGaAs quantum well.

Boundary condition determined wave functions for the ground states of one- and two-electron homonuclear molecules

NASA Astrophysics Data System (ADS)

Patil, S. H.; Tang, K. T.; Toennies, J. P.

1999-10-01

Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ground states of one-and two-electron homonuclear molecules. Both the asymptotic condition when one electron is far away and the cusp condition when the electron coalesces with a nucleus are satisfied by the proposed wave function. For H2+, the resulting wave function is almost identical to the Guillemin-Zener wave function which is known to give very good energies. For the two electron systems H2 and He2++, the additional electron-electron cusp condition is rigorously accounted for by a simple analytic correlation function which has the correct behavior not only for r12→0 and r12→∞ but also for R→0 and R→∞, where r12 is the interelectronic distance and R, the internuclear distance. Energies obtained from these simple wave functions agree within 2×10-3 a.u. with the results of the most sophisticated variational calculations for all R and for all systems studied. This demonstrates that rather simple physical considerations can be used to derive very accurate wave functions for simple molecules thereby avoiding laborious numerical variational calculations.

The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function.

PubMed

Giner, Emmanuel; Tenti, Lorenzo; Angeli, Celestino; Malrieu, Jean-Paul

2016-09-28

The impact of the antisymmetrization is often addressed as a local property of the many-electron wave function, namely that the wave function should vanish when two electrons with parallel spins are in the same position in space. In this paper, we emphasize that this presentation is unduly restrictive: we illustrate the strong non-local character of the antisymmetrization principle, together with the fact that it is a matter of spin symmetry rather than spin parallelism. To this aim, we focus our attention on the simplest representation of various states of two-electron systems, both in atomic (helium atom) and molecular (H 2 and the π system of the ethylene molecule) cases. We discuss the non-local property of the nodal structure of some two-electron wave functions, both using analytical derivations and graphical representations of cuttings of the nodal hypersurfaces. The attention is then focussed on the impact of the antisymmetrization on the maxima of the two-body density, and we show that it introduces strong correlation effects (radial and/or angular) with a non-local character. These correlation effects are analyzed in terms of inflation and depletion zones, which are easily identifiable, thanks to the nodes of the orbitals composing the wave function. Also, we show that the correlation effects induced by the antisymmetrization occur also for anti-parallel spins since all M s components of a given spin state have the same N-body densities. Finally, we illustrate that these correlation effects occur also for the singlet states, but they have strictly opposite impacts: the inflation zones in the triplet become depletion zones in the singlet and vice versa.

Chemical Bonding: The Orthogonal Valence-Bond View

PubMed Central

Sax, Alexander F.

2015-01-01

Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization processes in chemical reactions. These processes are said to be local, because the number of atoms involved is very small. With multi-configurational self-consistent field (MCSCF) wave functions, these processes can be calculated, but the local information is hidden by the delocalized molecular orbitals (MO) used to construct the wave functions. The transformation of such wave functions into valence bond (VB) wave functions, which are based on localized orbitals, reveals the hidden information; this transformation is called a VB reading of MCSCF wave functions. The two-electron VB wave functions describing the Lewis electron pair that connects two atoms are frequently called covalent or neutral, suggesting that these wave functions describe an electronic situation where two electrons are never located at the same atom; such electronic situations and the wave functions describing them are called ionic. When the distance between two atoms decreases, however, every covalent VB wave function composed of non-orthogonal atomic orbitals changes its character from neutral to ionic. However, this change in the character of conventional VB wave functions is hidden by its mathematical form. Orthogonal VB wave functions composed of orthonormalized orbitals never change their character. When localized fragment orbitals are used instead of atomic orbitals, one can decide which local information is revealed and which remains hidden. In this paper, we analyze four chemical reactions by transforming the MCSCF wave functions into orthogonal VB wave functions; we show how the reactions are influenced by changing the atoms involved or by changing their local symmetry. Using orthogonal instead of non-orthogonal orbitals is not just a technical issue; it also changes the interpretation, revealing the properties of wave functions that remain otherwise undetected. PMID:25906476

Hund's Multiplicity Rule Revisited

ERIC Educational Resources Information Center

Rioux, Frank

2007-01-01

The plausible and frequently used explanation of the singlet and triplet wave functions for a two-electron system is presented. Its findings reveal that the antisymmetric triplet spatial wave function keeps electrons apart, while the symmetric singlet spatial wave function permits electrons to be close together.

Exploring the Alfven-Wave Acceleration of Auroral Electrons in the Laboratory

NASA Astrophysics Data System (ADS)

Schroeder, James William Ryan

Inertial Alfven waves occur in plasmas where the Alfven speed is greater than the electron thermal speed and the scale of wave field structure across the background magnetic field is comparable to the electron skin depth. Such waves have an electric field aligned with the background magnetic field that can accelerate electrons. It is likely that electrons are accelerated by inertial Alfven waves in the auroral magnetosphere and contribute to the generation of auroras. While rocket and satellite measurements show a high level of coincidence between inertial Alfven waves and auroral activity, definitive measurements of electrons being accelerated by inertial Alfven waves are lacking. Continued uncertainty stems from the difficulty of making a conclusive interpretation of measurements from spacecraft flying through a complex and transient process. A laboratory experiment can avoid some of the ambiguity contained in spacecraft measurements. Experiments have been performed in the Large Plasma Device (LAPD) at UCLA. Inertial Alfven waves were produced while simultaneously measuring the suprathermal tails of the electron distribution function. Measurements of the distribution function use resonant absorption of whistler mode waves. During a burst of inertial Alfven waves, the measured portion of the distribution function oscillates at the Alfven wave frequency. The phase space response of the electrons is well-described by a linear solution to the Boltzmann equation. Experiments have been repeated using electrostatic and inductive Alfven wave antennas. The oscillation of the distribution function is described by a purely Alfvenic model when the Alfven wave is produced by the inductive antenna. However, when the electrostatic antenna is used, measured oscillations of the distribution function are described by a model combining Alfvenic and non-Alfvenic effects. Indications of a nonlinear interaction between electrons and inertial Alfven waves are present in recent data.

Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

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

Naftchi-Ardebili, Kasra; Hau, Nathania W.; Mazziotti, David A.

2011-11-15

Variational minimization of the ground-state energy as a function of the two-electron reduced density matrix (2-RDM), constrained by necessary N-representability conditions, provides a polynomial-scaling approach to studying strongly correlated molecules without computing the many-electron wave function. Here we introduce a route to enhancing necessary conditions for N representability through rank restriction of the 2-RDM. Rather than adding computationally more expensive N-representability conditions, we directly enhance the accuracy of two-particle (2-positivity) conditions through rank restriction, which removes degrees of freedom in the 2-RDM that are not sufficiently constrained. We select the rank of the particle-hole 2-RDM by deriving the ranks associatedmore » with model wave functions, including both mean-field and antisymmetrized geminal power (AGP) wave functions. Because the 2-positivity conditions are exact for quantum systems with AGP ground states, the rank of the particle-hole 2-RDM from the AGP ansatz provides a minimum for its value in variational 2-RDM calculations of general quantum systems. To implement the rank-restricted conditions, we extend a first-order algorithm for large-scale semidefinite programming. The rank-restricted conditions significantly improve the accuracy of the energies; for example, the percentages of correlation energies recovered for HF, CO, and N{sub 2} improve from 115.2%, 121.7%, and 121.5% without rank restriction to 97.8%, 101.1%, and 100.0% with rank restriction. Similar results are found at both equilibrium and nonequilibrium geometries. While more accurate, the rank-restricted N-representability conditions are less expensive computationally than the full-rank conditions.« less

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions.

PubMed

West, Aaron C; Schmidt, Michael W; Gordon, Mark S; Ruedenberg, Klaus

2017-02-09

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the juxtaposed nonbonded quasi-atoms and a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions, and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. The theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.

Accuracy of Hartree-Fock wave functions for electron-H/sub 2/ scattering calculations

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

Feldt, A.N.

1988-05-01

Recent papers on electron-N/sub 2/ scattering by Rumble, Stevens, and Truhlar (J. Phys. B 17, 3151 (1984)) and Weatherford, Brown, and Temkin (Phys. Rev. A 35, 4561 (1987)) have suggested that Hartree-Fock (HF) wave functions may not be accurate for calculating potentials for use in studying electron-molecule collisions. A comparison of results for electron-H/sub 2/ scattering using both correlated and HF wave functions is presented. It is found that for both elastic and inelastic collisions and for all energies considered (up to 10 eV) the HF wave functions yield results in excellent agreement with those obtained from the more accuratemore » wave functions.« less

`Twisted' electrons

NASA Astrophysics Data System (ADS)

Larocque, Hugo; Kaminer, Ido; Grillo, Vincenzo; Leuchs, Gerd; Padgett, Miles J.; Boyd, Robert W.; Segev, Mordechai; Karimi, Ebrahim

2018-04-01

Electrons have played a significant role in the development of many fields of physics during the last century. The interest surrounding them mostly involved their wave-like features prescribed by the quantum theory. In particular, these features correctly predict the behaviour of electrons in various physical systems including atoms, molecules, solid-state materials, and even in free space. Ten years ago, new breakthroughs were made, arising from the new ability to bestow orbital angular momentum (OAM) to the wave function of electrons. This quantity, in conjunction with the electron's charge, results in an additional magnetic property. Owing to these features, OAM-carrying, or twisted, electrons can effectively interact with magnetic fields in unprecedented ways and have motivated materials scientists to find new methods for generating twisted electrons and measuring their OAM content. Here, we provide an overview of such techniques along with an introduction to the exciting dynamics of twisted electrons.

Quantum transport through disordered 1D wires: Conductance via localized and delocalized electrons

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

Gopar, Víctor A.

Coherent electronic transport through disordered systems, like quantum wires, is a topic of fundamental and practical interest. In particular, the exponential localization of electron wave functions-Anderson localization-due to the presence of disorder has been widely studied. In fact, Anderson localization, is not an phenomenon exclusive to electrons but it has been observed in microwave and acoustic experiments, photonic materials, cold atoms, etc. Nowadays, many properties of electronic transport of quantum wires have been successfully described within a scaling approach to Anderson localization. On the other hand, anomalous localization or delocalization is, in relation to the Anderson problem, a less studiedmore » phenomenon. Although one can find signatures of anomalous localization in very different systems in nature. In the problem of electronic transport, a source of delocalization may come from symmetries present in the system and particular disorder configurations, like the so-called Lévy-type disorder. We have developed a theoretical model to describe the statistical properties of transport when electron wave functions are delocalized. In particular, we show that only two physical parameters determine the complete conductance distribution.« less

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions

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

West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the non-bonded juxtaposed quasi-atoms andmore » a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. Lastly, the theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.« less

Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions

DOE PAGES

West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.; ...

2017-01-30

A general intrinsic energy resolution has been formulated for strongly correlated wave functions in the full molecular valence space and its subspaces. The information regarding the quasi-atomic organization of the molecular electronic structure is extracted from the molecular wave function without introducing any additional postulated model state wave functions. To this end, the molecular wave function is expressed in terms of quasi-atomic molecular orbitals, which maximize the overlap between subspaces of the molecular orbital space and the free-atom orbital spaces. As a result, the molecular wave function becomes the superposition of a wave function representing the non-bonded juxtaposed quasi-atoms andmore » a wave function describing the interatomic electron migrations that create bonds through electron sharing. The juxtaposed nonbonded quasi-atoms are shown to consist of entangled quasi-atomic states from different atoms. The binding energy is resolved as a sum of contributions that are due to quasi-atom formation, quasiclassical electrostatic interactions and interatomic interferences caused by electron sharing. The contributions are further resolved according to orbital interactions. The various transformations that generate the analysis are determined by criteria that are independent of the working orbital basis used for calculating the molecular wave function. Lastly, the theoretical formulation of the resolution is quantitatively validated by an application to the C 2 molecule.« less

Quantum Monte Carlo calculations of weak transitions in A = 6 – 10 nuclei

DOE PAGES

Pastore, S.; Baroni, A.; Carlson, J.; ...

2018-02-26

{\\it Ab initio} calculations of the Gamow-Teller (GT) matrix elements in themore » $$\\beta$$ decays of $^6$He and $$^{10}$$C and electron captures in $^7$Be are carried out using both variational and Green's function Monte Carlo wave functions obtained from the Argonne $$v_{18}$$ two-nucleon and Illinois-7 three-nucleon interactions, and axial many-body currents derived from either meson-exchange phenomenology or chiral effective field theory. The agreement with experimental data is excellent for the electron captures in $^7$Be, while theory overestimates the $^6$He and $$^{10}$$C data by $$\\sim 2\\%$$ and $$\\sim 10\\%$$, respectively. We show that for these systems correlations in the nuclear wave functions are crucial to explain the data, while many-body currents increase by $$\\sim 2$$--$$3\\%$$ the one-body GT contributions. These findings suggest that the longstanding $$g_A$$-problem, {\\it i.e.}, the systematic overprediction ($$\\sim 20 \\%$$ in $$A\\le 18$$ nuclei) of GT matrix elements in shell-model calculations, may be resolved, at least partially, by correlation effects.« less

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).

Electron Energy Distribution function in a weakly magnetized expanding helicon plasma discharge

NASA Astrophysics Data System (ADS)

Sirse, Nishant; Harvey, Cleo; Gaman, Cezar; Ellingboe, Bert

2016-09-01

Helicon wave heating is well known to produce high-density plasma source for application in plasma thrusters, plasma processing and many more. Our previous study (B Ellingboe et al. APS Gaseous Electronics Conference 2015, abstract #KW2.005) has shown observation of helicon wave in a weakly magnetized inductively coupled plasma source excited by m =0 antenna at 13.56 MHz. In this paper, we investigated the Electron Energy Distribution Function (EEDF) in the same setup by using an RF compensated Langmuir probe. The ac signal superimposition technique (second harmonic technique) is used to determine EEDF. The EEDF is measured for 5-100 mTorr gas pressure, 100 W - 1.5 kW rf power and at different locations in the source chamber, boundary and diffusion chamber. This paper will discuss the change in the shape of EEDF for various heating mode transitions.

Determination of wave-function functionals: The constrained-search variational method

NASA Astrophysics Data System (ADS)

Pan, Xiao-Yin; Sahni, Viraht; Massa, Lou

2005-09-01

In a recent paper [Phys. Rev. Lett. 93, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function ψ to be a functional of functions χ , ψ=ψ[χ] , rather than a function. A constrained search is first performed over all functions χ such that the wave-function functional ψ[χ] satisfies a physical constraint or leads to the known value of an observable. A rigorous upper bound to the energy is then obtained via the variational principle. In this paper we generalize the constrained-search variational method, applicable to both ground and excited states, to the determination of arbitrary Hermitian single-particle operators as applied to two-electron atomic and ionic systems. We construct analytical three-parameter ground-state functionals for the H- ion and the He atom through the constraint of normalization. We present the results for the total energy E , the expectations of the single-particle operators W=∑irin , n=-2,-1,1,2 , W=∑iδ(ri) , and W=∑iδ(ri-r) , the structure of the nonlocal Coulomb hole charge ρc(rr') , and the expectations of the two particle operators u2,u,1/u,1/u2 , where u=∣ri-rj∣ . The results for all the expectation values are remarkably accurate when compared with the 1078-parameter wave function of Pekeris, and other wave functions that are not functionals. We conclude by describing our current work on how the constrained-search variational method in conjunction with quantal density-functional theory is being applied to the many-electron case.

Dirac electron in a chiral space-time crystal created by counterpropagating circularly polarized plane electromagnetic waves

NASA Astrophysics Data System (ADS)

Borzdov, G. N.

2017-10-01

The family of solutions to the Dirac equation for an electron moving in an electromagnetic lattice with the chiral structure created by counterpropagating circularly polarized plane electromagnetic waves is obtained. At any nonzero quasimomentum, the dispersion equation has two solutions which specify bispinor wave functions describing electron states with different energies and mean values of momentum and spin operators. The inversion of the quasimomentum results in two other linearly independent solutions. These four basic wave functions are uniquely defined by eight complex scalar functions (structural functions), which serve as convenient building blocks of the relations describing the electron properties. These properties are illustrated in graphical form over a wide range of quasimomenta. The superpositions of two basic wave functions describing different spin states and corresponding to (i) the same quasimomentum (unidirectional electron states with the spin precession) and (ii) the two equal-in-magnitude but oppositely directed quasimomenta (bidirectional electron states) are also treated.

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

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

Zech, Alexander; Wesolowski, Tomasz A.; Aquilante, Francesco

2015-10-28

Other than lowest-energy stationary embedded wave functions obtained in Frozen-Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)] can be associated with electronic excited states but they can be mutually non-orthogonal. Although this does not violate any physical principles — embedded wave functions are only auxiliary objects used to obtain stationary densities — working with orthogonal functions has many practical advantages. In the present work, we show numerically that excitation energies obtained using conventional FDET calculations (allowing for non-orthogonality) can be obtained using embedded wave functions which are strictly orthogonal. The used method preserves the mathematicalmore » structure of FDET and self-consistency between energy, embedded wave function, and the embedding potential (they are connected through the Euler-Lagrange equations). The orthogonality is built-in through the linearization in the embedded density of the relevant components of the total energy functional. Moreover, we show formally that the differences between the expectation values of the embedded Hamiltonian are equal to the excitation energies, which is the exact result within linearized FDET. Linearized FDET is shown to be a robust approximation for a large class of reference densities.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Longitudinal wave function control in single quantum dots with an applied magnetic field

PubMed Central

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A.; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-01

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots. PMID:25624018

Longitudinal wave function control in single quantum dots with an applied magnetic field.

PubMed

Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

2015-01-27

Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots.

Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions

NASA Astrophysics Data System (ADS)

Jerke, Jonathan; Poirier, Bill

2018-03-01

Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy—i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted—as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.

Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions.

PubMed

Jerke, Jonathan; Poirier, Bill

2018-03-14

Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy-i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted-as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.

SCATHA measurements of electron lifetimes at 5 < L < 8

NASA Astrophysics Data System (ADS)

Su, Y.; Ginet, G. P.; Starks, M. J.; O'Brien, T. P.; Roth, C. J.

2011-12-01

It is well known that the outer radiation belt is highly dynamic due to an imbalance between acceleration and loss processes, particularly during enhanced magnetic activity. Many loss mechanisms have been suggested since the beginning of space age, such as Coulomb collisions with atmospheric constituents, lightning generated whistler waves, man-made VLF transmitter signals, plasmaspheric hiss, chorus waves, electromagnetic ion cyclotron waves, and magnetopause shadowing. The electron lifetime is associated with loss processes, and is important in determination of pitch angle diffusion rates. Electron lifetimes have been studied by many satellites, such as SAMPEX, HEO, GOES, POLAR, Akebono, CRRES, SAC-C, DEMETER, and etc. We will reanalyze an old dataset from Spacecraft Charging AT High Altitudes (SCATHA) to determine the electron lifetime at 5 < L < 8. SCATHA was a NASA/Air Force satellite launched in early 1979 and the mission lasted approximately 10 year. It was placed in a near-synchronous, near-equatorial earth orbit with an inclination of 8.5 degree. The SC3 spectrometer measured the fluxes and pitch-angle distributions of the energetic electrons in the energy range 50 keV to 5 MeV. Although only a small fraction of data were fully analyzed, we take advantage of a relatively large dataset to systematically determine the decay timescales as function of L-shell, electron energy, and pitch angle during magnetically disturbed periods. Initial results indicate that the electron lifetime decrease with increasing L. In addition, the lifetime increases with increasing electron energy at L < 6.5, especially for low energy channels (0.06-0.45 MeV). We will also compare our results with previous publications.

Manipulation of a Nuclear Spin by a Magnetic Domain Wall in a Quantum Hall Ferromagnet.

PubMed

Korkusinski, M; Hawrylak, P; Liu, H W; Hirayama, Y

2017-03-06

The manipulation of a nuclear spin by an electron spin requires the energy to flip the electron spin to be vanishingly small. This can be realized in a many electron system with degenerate ground states of opposite spin polarization in different Landau levels. We present here a microscopic theory of a domain wall between spin unpolarized and spin polarized quantum Hall ferromagnet states at filling factor two with the Zeeman energy comparable to the cyclotron energy. We determine the energies and many-body wave functions of the electronic quantum Hall droplet with up to N = 80 electrons as a function of the total spin, angular momentum, cyclotron and Zeeman energies from the spin singlet ν = 2 phase, through an intermediate polarization state exhibiting a domain wall to the fully spin-polarized phase involving the lowest and the second Landau levels. We demonstrate that the energy needed to flip one electron spin in a domain wall becomes comparable to the energy needed to flip the nuclear spin. The orthogonality of orbital electronic states is overcome by the many-electron character of the domain - the movement of the domain wall relative to the position of the nuclear spin enables the manipulation of the nuclear spin by electrical means.

Manipulation of a Nuclear Spin by a Magnetic Domain Wall in a Quantum Hall Ferromagnet

PubMed Central

Korkusinski, M.; Hawrylak, P.; Liu, H. W.; Hirayama, Y.

2017-01-01

The manipulation of a nuclear spin by an electron spin requires the energy to flip the electron spin to be vanishingly small. This can be realized in a many electron system with degenerate ground states of opposite spin polarization in different Landau levels. We present here a microscopic theory of a domain wall between spin unpolarized and spin polarized quantum Hall ferromagnet states at filling factor two with the Zeeman energy comparable to the cyclotron energy. We determine the energies and many-body wave functions of the electronic quantum Hall droplet with up to N = 80 electrons as a function of the total spin, angular momentum, cyclotron and Zeeman energies from the spin singlet ν = 2 phase, through an intermediate polarization state exhibiting a domain wall to the fully spin-polarized phase involving the lowest and the second Landau levels. We demonstrate that the energy needed to flip one electron spin in a domain wall becomes comparable to the energy needed to flip the nuclear spin. The orthogonality of orbital electronic states is overcome by the many-electron character of the domain - the movement of the domain wall relative to the position of the nuclear spin enables the manipulation of the nuclear spin by electrical means. PMID:28262758

Geometric phase effects in ultracold hydrogen exchange reactions

NASA Astrophysics Data System (ADS)

Naduvalath, Balakrishnan; Croft, James F. E.; Hazra, Jisha; Kendrick, Brian K.

2017-04-01

Electronically non-adiabatic effects play an important role in many chemical reactions. The geometric phase, also known as the Berry's phase, arises from the adiabatic transport of the electronic wave function around a conical intersection between two electronic potential energy surfaces. It is shown that in ultracold collisions of H and D atoms with vibrationally excited HD, inclusion of the geometric phase leads to constructive and destructive interferences between non-reactive and exchange components of the wave function. This results in strong enhancement or suppression of reactivity depending on the final rovibrational levels of the scattered HD molecules. The effect is illustrated for non-rotating and rotationally excited HD molecules in the v = 4 vibrational level for which the H+HD and D+HD reactions occur through a barrierless path. This work was supported in part by NSF Grant PHY-1505557 (N.B.), ARO MURI Grant No. W911NF-12-1-0476 (N.B.), and DOE LDRD Grant No. 20170221ER (B.K.).

Precipitated Fluxes of Radiation Belt Electrons via Injection of Whistler-Mode Waves

NASA Astrophysics Data System (ADS)

Kulkarni, P.; Inan, U. S.; Bell, T. F.

2005-12-01

Inan et al. (U.S. Inan et al., Controlled precipitation of radiation belt electrons, Journal of Geophysical Research-Space Physics, 108 (A5), 1186, doi: 10.1029/2002JA009580, 2003.) suggested that the lifetime of energetic (a few MeV) electrons in the inner radiation belts may be moderated by in situ injection of whistler mode waves at frequencies of a few kHz. We use the Stanford 2D VLF raytracing program (along with an accurate estimation of the path-integrated Landau damping based on data from the HYDRA instrument on the POLAR spacecraft) to determine the distribution of wave energy throughout the inner radiation belts as a function of injection point, wave frequency and injection wave normal angle. To determine the total wave power injected and its initial distribution in k-space (i.e., wave-normal angle), we apply the formulation of Wang and Bell ( T.N.C. Wang and T.F. Bell, Radiation resistance of a short dipole immersed in a cold magnetoionic medium, Radio Science, 4 (2), 167-177, February 1969) for an electric dipole antenna placed at a variety of locations throughout the inner radiation belts. For many wave frequencies and wave normal angles the results establish that most of the radiated power is concentrated in waves whose wave normals are located near the resonance cone. The combined use of the radiation pattern and ray-tracing including Landau damping allows us to make quantitative estimates of the magnetospheric distribution of wave power density for different source injection points. We use these results to estimate the number of individual space-based transmitters needed to significantly impact the lifetimes of energetic electrons in the inner radiation belts. Using the wave power distribution, we finally determine the energetic electron pitch angle scattering and the precipitated flux signatures that would be detected.

Electron Alfvén waves in collisionless magnetic reconnection with a guide field

NASA Astrophysics Data System (ADS)

Zhao, S.; Wang, X.; Xiao, C.; Pu, Z.

2017-12-01

It is well known that many wave modes may be related to some important reconnection issues, such as particle acceleration, the reconnection trigger, reconnection rate, etc. Here a new wave mode, the electron Alfvén wave, is introduced for the first time, with both theoretical derivations and observational data analysis. Firstly, we present a theoretical derivation of the dispersion relations of the electron Alfvén mode in a rescaled `Electron Fluid' model. Secondly, based on in situ measurements of the Magnetospheric Multiscale Mission (MMS) spacecraft, an electron Alfvén wave is identified in the electron dissipation region of a reconnection event at the magnetopause. In the last part, the excitation of the electron Alfven waves and some related reconnection issues are discussed.

Frenkel versus charge-transfer exciton dispersion in molecular crystals

NASA Astrophysics Data System (ADS)

Cudazzo, Pierluigi; Gatti, Matteo; Rubio, Angel; Sottile, Francesco

2013-11-01

By solving the many-body Bethe-Salpeter equation at finite momentum transfer, we characterize the exciton dispersion in two prototypical molecular crystals, picene and pentacene, in which localized Frenkel excitons compete with delocalized charge-transfer excitons. We explain the exciton dispersion on the basis of the interplay between electron and hole hopping and electron-hole exchange interaction, unraveling a simple microscopic description to distinguish Frenkel and charge-transfer excitons. This analysis is general and can be applied to other systems in which the electron wave functions are strongly localized, as in strongly correlated insulators.

Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.

PubMed

King, Andrew W; Baskerville, Adam L; Cox, Hazel

2018-03-13

An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

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

PubMed

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

2014-06-28

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

Maxima of |Ψ|2: a connection between quantum mechanics and Lewis structures.

PubMed

Lüchow, Arne

2014-04-30

The maxima of squared electronic wave functions |Ψ|2 are analyzed for a number of small molecules. They are in principle observables and show considerable chemical insight from first principles. The maxima contain substantial information about the relative electron positions in a molecule, such as the pairing of opposite spin electrons and the Pauli repulsion which are lost in the electron density. Single bond and double bond as well as polar bond pairs and lone pairs are obtained from the maximum analysis. In many cases, we find a correspondence to the electron arrangements in molecules as assumed by Lewis in 1916. Copyright © 2014 Wiley Periodicals, Inc.

Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

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

Watanabe, Shinta, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp; Sawada, Yuki; Nakaya, Masato

We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossovermore » transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.« less

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach.

PubMed

Orms, Natalie; Rehn, Dirk R; Dreuw, Andreas; Krylov, Anna I

2018-02-13

Density-based wave function analysis enables unambiguous comparisons of the electronic structure computed by different methods and removes ambiguity of orbital choices. We use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high- and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such as polyradicals. We show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of the bonding pattern.

Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: application to periodic hydrogen chains.

PubMed

Umari, P; Marzari, Nicola

2009-09-07

We calculate the linear and nonlinear susceptibilities of periodic longitudinal chains of hydrogen dimers with different bond-length alternations using a diffusion quantum Monte Carlo approach. These quantities are derived from the changes in electronic polarization as a function of applied finite electric field--an approach we recently introduced and made possible by the use of a Berry-phase, many-body electric-enthalpy functional. Calculated susceptibilities and hypersusceptibilities are found to be in excellent agreement with the best estimates available from quantum chemistry--usually extrapolations to the infinite-chain limit of calculations for chains of finite length. It is found that while exchange effects dominate the proper description of the susceptibilities, second hypersusceptibilities are greatly affected by electronic correlations. We also assess how different approximations to the nodal surface of the many-body wave function affect the accuracy of the calculated susceptibilities.

Construction of CASCI-type wave functions for very large active spaces.

PubMed

Boguslawski, Katharina; Marti, Konrad H; Reiher, Markus

2011-06-14

We present a procedure to construct a configuration-interaction expansion containing arbitrary excitations from an underlying full-configuration-interaction-type wave function defined for a very large active space. Our procedure is based on the density-matrix renormalization group (DMRG) algorithm that provides the necessary information in terms of the eigenstates of the reduced density matrices to calculate the coefficient of any basis state in the many-particle Hilbert space. Since the dimension of the Hilbert space scales binomially with the size of the active space, a sophisticated Monte Carlo sampling routine is employed. This sampling algorithm can also construct such configuration-interaction-type wave functions from any other type of tensor network states. The configuration-interaction information obtained serves several purposes. It yields a qualitatively correct description of the molecule's electronic structure, it allows us to analyze DMRG wave functions converged for the same molecular system but with different parameter sets (e.g., different numbers of active-system (block) states), and it can be considered a balanced reference for the application of a subsequent standard multi-reference configuration-interaction method.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Spontaneous symmetry breaking in quasi one dimension

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

Satpathi, Urbashi, E-mail: urbashi@bose.res.in; Deo, P. Singha

2015-06-24

Electronic charge and spin separation leading to charge density wave and spin density wave is well established in one dimension in the presence and absence of Coulomb interaction. We start from quasi one dimension and show the possibility of such a transition in quasi one dimension as well as in two dimensions by going to a regime where it can be shown for electrons that just interact via Fermi statistics. Such density waves arise due to internal symmetry breaking in a many fermion quantum system. We can extend this result to very wide rings with infinitely many electrons including Coulombmore » interaction.« less

Excitation of Ion Acoustic Waves in Plasmas with Electron Emission from Walls

NASA Astrophysics Data System (ADS)

Khrabrov, A. V.; Wang, H.; Kaganovich, I. D.; Raitses, Y.; Sydorenko, D.

2015-11-01

Various plasma propulsion devices exhibit strong electron emission from the walls either as a result of secondary processes or due to thermionic emission. To understand details of electron kinetics in plasmas with strong emission, we have performed kinetic simulations of such plasmas using EDIPIC code. We show that excitation of ion acoustic waves is ubiquitous phenomena in many different plasma configurations with strong electron emission from walls. Ion acoustic waves were observed to be generated near sheath if the secondary electron emission from the walls is strong. Ion acoustic waves were also observed to be generated in the plasma bulk due to presence of an intense electron beam propagating from the cathode. This intense electron beam can excite strong plasma waves, which in turn drive the ion acoustic waves. Research supported by the U.S. Air Force Office of Scientific Research.

Generalized pseudopotential approach for electron-atom scattering.

NASA Technical Reports Server (NTRS)

Zarlingo, D. G.; Ishihara, T.; Poe, R. T.

1972-01-01

A generalized many-electron pseudopotential approach is presented for electron-neutral-atom scattering problems. A calculation based on this formulation is carried out for the singlet s-wave and p-wave electron-hydrogen phase shifts with excellent results. We compare the method with other approaches as well as discuss its applications for inelastic and rearrangement collision problems.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

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

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Electron cyclotron thruster new modeling results preparation for initial experiments

NASA Technical Reports Server (NTRS)

Hooper, E. Bickford

1993-01-01

The following topics are discussed: a whistler-based electron cyclotron resonance heating (ECRH) thruster; cross-field coupling in the helicon approximation; wave propagation; wave structure; plasma density; wave absorption; the electron distribution function; isothermal and adiabatic plasma flow; ECRH thruster modeling; a PIC code model; electron temperature; electron energy; and initial experimental tests. The discussion is presented in vugraph form.

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

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

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

DOE PAGES

Orms, Natalie; Rehn, Dirk; Dreuw, Andreas; ...

2017-12-21

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such asmore » polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.« less

Control of Spin Wave Dynamics in Spatially Twisted Magnetic Structures

DTIC Science & Technology

2017-06-27

realize high-performance spintronic and magnetic storage devices. 15. SUBJECT TERMS nano- electronics , spin, wave, magnetic, multi-functional, device 16... electronics has required us to develop high-performance and multi-functional electronic devices driven with extremely low power consumption...Spintronics”, simultaneously utilizing the charge and the spin of electrons , provides us with solutions to essential problems for semiconductor-based

Parametric decay of current-driven Langmuir oscillations and wave packet formation in plateau plasmas: Relevance to type III bursts

NASA Astrophysics Data System (ADS)

Sauer, K.; Malaspina, D.; Pulupa, M.

2016-12-01

Instead of starting with an unstable electron beam, our focus is directed on the nonlinear response of Langmuir oscillations which are driven after beam stabilization by the still persisting current of the (stable) two-electron plasma. The velocity distribution function of the second population forms a plateau with weak damping over a more or less extended wave number range k. As shown by PIC simulations, this so-called plateau plasma drives primarily Langmuir oscillations at the plasma frequency ωe with k=0 over long times without remarkable change of the distribution function. The Langmuir oscillations, however, act as pump wave for parametric decay by which an electron-acoustic wave slightly below ωe and a counter-streaming ion-acoustic wave are generated. Both high-frequency waves have nearly the same amplitude which is simply given by the product of plateau density and velocity. Beating of these two wave types leads to pronounced Langmuir amplitude modulation, in good agreement with solar wind and foreshock WIND observations where waveforms and electron distribution functions have simultaneously been analyzed.

Whistlers in space plasma, their role for particle populations in the inner magnetosphere

NASA Astrophysics Data System (ADS)

Shklyar, David

Of many wave modes, which propagate in the plasmaspheric region of the magnetosphere, whistler waves play the most important role in the dynamics of energetic particles (chiefly elec-trons, but not excepting protons), as their resonant interactions are very efficient. There are three main sources of whistler mode waves in the magnetosphere, namely, lightning strokes, VLF transmitter signals, and far and away various kinds of kinetic instabilities leading to generation of whistler mode waves. Resonant interactions of energetic electrons with whistlers may lead to electron acceleration, scattering into loss-cone, and consequent precipitation into the iono-sphere and atmosphere. While electron resonant interaction with lightning-induced whistlers and VLF transmitter signals may, to a certain approximation, be considered as particle dy-namics in given electromagnetic fields, resonant wave-particle interaction in the case of plasma instability is intrinsically a self-consistent process. An important aspect of whistler-electron interactions (particularly in the case of plasma instability) is the possibility of energy exchange between different energetic electron populations. Thus, in many cases, whistler wave growth rate is determined by "competition" between the first cyclotron and Cerenkov resonances, one (depending on energetic electron distribution) leading to wave growth and the other one to wave damping. Since particles which give rise to wave growth loose their energy, while parti-cles which lead to wave damping gain energy at the expense of the wave, and since the first cyclotron and Cerenkov resonances correspond to different particle energies, wave generation as the result of plasma instability may lead, at the same time, to energy exchange between two populations of energetic particles. While the role of whistlers in dynamics of energetic electrons in the magnetosphere is gener-ally recognized, their role for protons seems to be underestimated. At the same time, quasi-electrostatic lower-hybrid resonance (LHR) waves (to which non-ducted whistler mode waves originating from lightning strokes naturally evolve while propagating in the magnetosphere) may efficiently interact with energetic protons at higher order cyclotron resonances. Thus, whistler mode waves may mediate energy transfer not only between different populations of energetic electrons, but also between various plasma species. Theoretical discussion of various aspects of resonant wave-particle interactions in the magne-tosphere, those mentioned above and others, will be the subject of the report.

Pitch Angle Scattering of Energetic Electrons by Plasmaspheric Hiss Emissions

NASA Astrophysics Data System (ADS)

Tobita, M.; Omura, Y.; Summers, D.

2017-12-01

We study scattering of energetic electrons in pitch angles and kinetic energies through their resonance with plasmaspheric hiss emissions consisting of many coherent discrete whistler-mode wave packets with rising and falling frequencies [1,2,3]. Using test particle simulations, we evaluate the efficiency of scattering, which depends on the inhomogeneity ratio S of whistler mode wave-particle interaction [4]. The value of S is determined by the wave amplitude, frequency sweep rate, and the gradient of the background magnetic field. We first modulate those parameters and observe variations of pitch angles and kinetic energies of electrons with a single wave under various S values so as to obtain basic understanding. We then include many waves into the system to simulate plasmaspheric hiss emissions. As the wave packets propagate away from the magnetic equator, the nonlinear trapping potential at the resonance velocity is deformed, making a channel of gyrophase for untrapped electrons to cross the resonance velocity, and causing modulations in their pitch angles and kinetic energies. We find efficient scattering of pitch angles and kinetic energies because of coherent nonlinear wave-particle interaction, resulting in electron precipitations into the polar atmosphere. We compare the results with the bounce averaged pitch angle diffusion coefficient based on quasi-linear theory, and show that the nonlinear wave model with many coherent packets can cause scattering of resonant electrons much faster than the quasi-linear diffusion process. [1] Summers, D., Omura, Y., Nakamura, S., and C. A. Kletzing (2014), Fine structure of plasmaspheric hiss, J. Geophys. Res., 119, 9134-9149. [2] Omura, Y., Y. Miyashita, M. Yoshikawa, D. Summers, M. Hikishima, Y. Ebihara, and Y. Kubota (2015), Formation process of relativistic electron flux through interaction with chorus emissions in the Earth's inner magnetosphere, J. Geophys. Res. Space Physics, 120, 9545-9562. [3] Nakamura, S., Y. Omura, D. Summers, and C. A. Kletzing (2016), Observational evidence of the nonlinear wave growth theory of plasmaspheric hiss, Geophys. Res. Lett., 43, 10,040-10,049. [4] Omura, Y., Katoh, Y., and Summers, D., Theory and simulation of the generation of whistler-mode chorus (2008), J. Geophys. Res., 113, A04223.

Whistler Waves With Electron Temperature Anisotropy And Non-Maxwellian Distribution Functions

NASA Astrophysics Data System (ADS)

Masood, W.

2017-12-01

Low frequency waves (˜ 100Hz), popularly known as Lion roars, are ubiquitously observed by satellites in terrestrial magnetosheath. By dint of both wave and electron data from the Cluster spacecraft and employing the linear kinetic theory for the electromagnetic waves, Masood et. al. (Ann. Geophysicae. 24, 1725-1735 (2006)) examined the conjecture made by Thorne and Tsurutani (Nature, 93, 384 (1981)) that whistler waves with electron temperature anisotropy are the progenitors of lion roars. It turned out that the study based upon the bi-Maxwellian distribution function did not come up with a satisfactory explanation of certain disagreements between theory and data. In this paper, we revisit the problem using the generalized (r, q) distribution to carry out the linear stability analysis. It is shown that good qualitative and quantitative agreements are found between theory and data using this distribution. Whistler waves with electron temperature anisotropy are also investigated with other non-Maxwellian distribution functions and general comparison is made in the end and differences in each case are highlighted. The possible applications in space plasmas are also pointed out.

Molecular processes in a high temperature shock layer

NASA Technical Reports Server (NTRS)

Guberman, S. L.

1985-01-01

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

Measuring multi-configurational character by orbital entanglement

NASA Astrophysics Data System (ADS)

Stein, Christopher J.; Reiher, Markus

2017-09-01

One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement-based multi-configurational diagnostic termed Zs(1). The correspondence of orbital entanglement and static (or non-dynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Zs(1) diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalisation group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications.

Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

PubMed

Giesbertz, Klaas J H; van Leeuwen, Robert

2014-05-14

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r12) depending on the interelectronic distance r12. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of c-ZnS

NASA Astrophysics Data System (ADS)

Stoyanova, A.; Hozoi, L.; Fulde, P.; Stoll, H.

2011-05-01

Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d “semicore” states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA + U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.74.245213 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave-function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only slightly affected by electron correlations. We find the Zn 3d “semicore” states to lie ~9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission.

Representing the thermal state in time-dependent density functional theory

DOE PAGES

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

2015-05-28

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

Huygens-Fresnel picture for electron-molecule elastic scattering★

NASA Astrophysics Data System (ADS)

Baltenkov, Arkadiy S.; Msezane, Alfred Z.

2017-11-01

The elastic scattering cross sections for a slow electron by C2 and H2 molecules have been calculated within the framework of the non-overlapping atomic potential model. For the amplitudes of the multiple electron scattering by a target the wave function of the molecular continuum is represented as a combination of a plane wave and two spherical waves generated by the centers of atomic spheres. This wave function obeys the Huygens-Fresnel principle according to which the electron wave scattering by a system of two centers is accompanied by generation of two spherical waves; their interaction creates a diffraction pattern far from the target. Each of the Huygens waves, in turn, is a superposition of the partial spherical waves with different orbital angular momenta l and their projections m. The amplitudes of these partial waves are defined by the corresponding phases of electron elastic scattering by an isolated atomic potential. In numerical calculations the s- and p-phase shifts are taken into account. So the number of interfering electron waves is equal to eight: two of which are the s-type waves and the remaining six waves are of the p-type with different m values. The calculation of the scattering amplitudes in closed form (rather than in the form of S-matrix expansion) is reduced to solving a system of eight inhomogeneous algebraic equations. The differential and total cross sections of electron scattering by fixed-in-space molecules and randomly oriented ones have been calculated as well. We conclude by discussing the special features of the S-matrix method for the case of arbitrary non-spherical potentials. Contribution to the Topical Issue "Low energy positron and electron interactions", edited by James Sullivan, Ron White, Michael Bromley, Ilya Fabrikant, and David Cassidy.

Experimental and theoretical double differential cross sections for electron impact ionization of methane

NASA Astrophysics Data System (ADS)

Yavuz, Murat; Ozer, Zehra Nur; Ulu, Melike; Champion, Christophe; Dogan, Mevlut

2016-04-01

Experimental and theoretical double differential cross sections (DDCSs) for electron-induced ionization of methane (CH4) are here reported for primary energies ranging from 50 eV to 350 eV and ejection angles between 25° and 130°. Experimental DDCSs are compared with theoretical predictions performed within the first Born approximation Coulomb wave. In this model, the initial molecular state is described by using single center wave functions, the incident (scattered) electron being described by a plane wave, while a Coulomb wave function is used for modeling the secondary ejected electron. A fairly good agreement may be observed between theory and experiment with nevertheless an expected systematic overestimation of the theory at low-ejection energies (<50 eV).

Semiconductor Quantum Electron Wave Transport, Diffraction, and Interference: Analysis, Device, and Measurement.

NASA Astrophysics Data System (ADS)

Henderson, Gregory Newell

Semiconductor device dimensions are rapidly approaching a fundamental limit where drift-diffusion equations and the depletion approximation are no longer valid. In this regime, quantum effects can dominate device response. To increase further device density and speed, new devices must be designed that use these phenomena to positive advantage. In addition, quantum effects provide opportunities for a new class of devices which can perform functions previously unattainable with "conventional" semiconductor devices. This thesis has described research in the analysis of electron wave effects in semiconductors and the development of methods for the design, fabrication, and characterization of quantum devices based on these effects. First, an exact set of quantitative analogies are presented which allow the use of well understood optical design and analysis tools for the development of electron wave semiconductor devices. Motivated by these analogies, methods are presented for modeling electron wave grating diffraction using both an exact rigorous coupled-wave analysis and approximate analyses which are useful for grating design. Example electron wave grating switch and multiplexer designs are presented. In analogy to thin-film optics, the design and analysis of electron wave Fabry-Perot interference filters are also discussed. An innovative technique has been developed for testing these (and other) electron wave structures using Ballistic Electron Emission Microscopy (BEEM). This technique uses a liquid-helium temperature scanning tunneling microscope (STM) to perform spectroscopy of the electron transmittance as a function of electron energy. Experimental results show that BEEM can resolve even weak quantum effects, such as the reflectivity of a single interface between materials. Finally, methods are discussed for incorporating asymmetric electron wave Fabry-Perot filters into optoelectronic devices. Theoretical and experimental results show that such structures could be the basis for a new type of electrically pumped mid - to far-infrared semiconductor laser.

A direct method to transform between expansions in the configuration state function and Slater determinant bases

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

Olsen, Jeppe, E-mail: jeppe@chem.au.dk

2014-07-21

A novel algorithm is introduced for the transformation of wave functions between the bases of Slater determinants (SD) and configuration state functions (CSF) in the genealogical coupling scheme. By modifying the expansion coefficients as each electron is spin-coupled, rather than performing a single many-electron transformation, the large transformation matrix that plagues previous approaches is avoided and the required number of operations is drastically reduced. As an example of the efficiency of the algorithm, the transformation for a configuration with 30 unpaired electrons and singlet spin is discussed. For this case, the 10 × 10{sup 6} coefficients in the CSF basismore » is obtained from the 150 × 10{sup 6} coefficients in the SD basis in 1 min, which should be compared with the seven years that the previously employed method is estimated to require.« less

Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory

NASA Astrophysics Data System (ADS)

Marom, Noa; Moussa, Jonathan E.; Ren, Xinguo; Tkatchenko, Alexandre; Chelikowsky, James R.

2011-12-01

The development of new types of solar cells is driven by the need for clean and sustainable energy. In this respect dye-sensitized solar cells (DSC) are considered as a promising route for departing from the traditional solid state cells. The physical insight provided by computational modeling may help develop improved DSCs. To this end, it is important to obtain an accurate description of the electronic structure, including the fundamental gaps and level alignment at the dye-TiO2 interface. This requires a treatment beyond ground-state density functional theory (DFT). We present a many-body perturbation theory study, within the G0W0 approximation, of two of the crystalline phases of dye-sensitized TiO2 clusters, reported by Benedict and Coppens, [J. Am. Chem. Soc.JACSAT0002-786310.1021/ja909600w 132, 2938 (2010)]. We obtain geometries in good agreement with the experiment by using DFT with the Tkatchenko-Scheffler van der Waals correction. We demonstrate that even when DFT gives a good description of the valence spectrum and a qualitatively correct picture of the electronic structure of the dye-TiO2 interface, G0W0 calculations yield more valuable quantitative information regarding the fundamental gaps and level alignment. In addition, we systematically investigate the issues pertaining to G0W0 calculations, namely: (i) convergence with respect to the number of basis functions, (ii) dependence on the mean-field starting point, and (iii) the validity of the assumption that the DFT wave function is a good approximation to the quasiparticle wave function. We show how these issues are manifested for dye molecules and for dye-sensitized TiO2 clusters.

Hybrid Theory of P-Wave Electron-Hydrogen Elastic Scattering

NASA Technical Reports Server (NTRS)

Bhatia, Anand

2012-01-01

We report on a study of electron-hydrogen scattering, using a combination of a modified method of polarized orbitals and the optical potential formalism. The calculation is restricted to P waves in the elastic region, where the correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only 35-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned previous calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts.

Steering attosecond electron wave packets with light.

PubMed

Kienberger, R; Hentschel, M; Uiberacker, M; Spielmann, Ch; Kitzler, M; Scrinzi, A; Wieland, M; Westerwalbesloh, Th; Kleineberg, U; Heinzmann, U; Drescher, M; Krausz, F

2002-08-16

Photoelectrons excited by extreme ultraviolet or x-ray photons in the presence of a strong laser field generally suffer a spread of their energies due to the absorption and emission of laser photons. We demonstrate that if the emitted electron wave packet is temporally confined to a small fraction of the oscillation period of the interacting light wave, its energy spectrum can be up- or downshifted by many times the laser photon energy without substantial broadening. The light wave can accelerate or decelerate the electron's drift velocity, i.e., steer the electron wave packet like a classical particle. This capability strictly relies on a sub-femtosecond duration of the ionizing x-ray pulse and on its timing to the phase of the light wave with a similar accuracy, offering a simple and potentially single-shot diagnostic tool for attosecond pump-probe spectroscopy.

Evolution of ground-state wave function in CeCoIn5 upon Cd or Sn doping

NASA Astrophysics Data System (ADS)

Chen, K.; Strigari, F.; Sundermann, M.; Hu, Z.; Fisk, Z.; Bauer, E. D.; Rosa, P. F. S.; Sarrao, J. L.; Thompson, J. D.; Herrero-Martin, J.; Pellegrin, E.; Betto, D.; Kummer, K.; Tanaka, A.; Wirth, S.; Severing, A.

2018-01-01

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M4 ,5 edges of Cd- and Sn-doped CeCoIn5. The 4 f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In1-xCdx) 5 suggests that the 4 f -conduction-electron (c f ) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In1-ySny) 5 compresses the 4 f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4 f and conduction electrons, even conveying information about direction dependencies.

Observation of Chorus Waves by the Van Allen Probes: Dependence on Solar Wind Parameters and Scale Size

NASA Technical Reports Server (NTRS)

Aryan, Homayon; Sibeck, David; Balikhin, Michael; Agapitov, Oleksiy; Kletzing, Craig

2016-01-01

Highly energetic electrons in the Earths Van Allen radiation belts can cause serious damage to spacecraft electronic systems and affect the atmospheric composition if they precipitate into the upper atmosphere. Whistler mode chorus waves have attracted significant attention in recent decades for their crucial role in the acceleration and loss of energetic electrons that ultimately change the dynamics of the radiation belts. The distribution of these waves in the inner magnetosphere is commonly presented as a function of geomagnetic activity. However, geomagnetic indices are nonspecific parameters that are compiled from imperfectly covered ground based measurements. The present study uses wave data from the two Van Allen Probes to present the distribution of lower band chorus waves not only as functions of single geomagnetic index and solar wind parameters but also as functions of combined parameters. Also the current study takes advantage of the unique equatorial orbit of the Van Allen Probes to estimate the average scale size of chorus wave packets, during close separations between the two spacecraft, as a function of radial distance, magnetic latitude, and geomagnetic activity, respectively. Results show that the average scale size of chorus wave packets is approximately 13002300 km. The results also show that the inclusion of combined parameters can provide better representation of the chorus wave distributions in the inner magnetosphere and therefore can further improve our knowledge of the acceleration and loss of radiation belt electrons.

First plasma wave observations at neptune.

PubMed

Gurnett, D A; Kurth, W S; Poynter, R L; Granroth, L J; Cairns, I H; Macek, W M; Moses, S L; Coroniti, F V; Kennel, C F; Barbosa, D D

1989-12-15

The Voyager 2 plasma wave instrument detected many familiar plasma waves during the encounter with Neptune, including electron plasma oscillations in the solar wind upstream of the bow shock, electrostatic turbulence at the bow shock, and chorus, hiss, electron cyclotron waves, and upper hybrid resonance waves in the inner magnetosphere. Low-frequency radio emissions, believed to be generated by mode conversion from the upper hybrid resonance emissions, were also observed propagating outward in a disklike beam along the magnetic equatorial plane. At the two ring plane crossings many small micrometer-sized dust particles were detected striking the spacecraft. The maximum impact rates were about 280 impacts per second at the inbound ring plane crossing, and about 110 impacts per second at the outbound ring plane crossing. Most of the particles are concentrated in a dense disk, about 1000 kilometers thick, centered on the equatorial plane. However, a broader, more tenuous distribution also extends many tens of thousands of kilometers from the equatorial plane, including over the northern polar region.

Fleet Battle Experiment Juliet Final Reconstruction and Analysis Report

DTIC Science & Technology

2003-04-01

8000 tons 145 Selected Vessel Statistics Joint Venture Sea SLICE Ship particulars Wave Piercing Catamaran ( CAT ) Small Waterplane Area Twin Hull (SWATH...and broadcasting capabilities. NSWC Corona used a built-in function within GCCS-M to broadcast all OTH Gold Contact (CTC) messages to a file. These...example would be the prohibition of e-mail from electronically accessing the e- 309 mail address book; thus denying many self-propagating viruses

Kinetic study of ion acoustic twisted waves with kappa distributed electrons

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

Arshad, Kashif, E-mail: kashif.arshad.butt@gmail.com; Aman-ur-Rehman, E-mail: amansadiq@gmail.com; Mahmood, Shahzad, E-mail: shahzadm100@gmail.com

2016-05-15

The kinetic theory of Landau damping of ion acoustic twisted modes is developed in the presence of orbital angular momentum of the helical (twisted) electric field in plasmas with kappa distributed electrons and Maxwellian ions. The perturbed distribution function and helical electric field are considered to be decomposed by Laguerre-Gaussian mode function defined in cylindrical geometry. The Vlasov-Poisson equation is obtained and solved analytically to obtain the weak damping rates of the ion acoustic twisted waves in a non-thermal plasma. The strong damping effects of ion acoustic twisted waves at low values of temperature ratio of electrons and ions aremore » also obtained by using exact numerical method and illustrated graphically, where the weak damping wave theory fails to explain the phenomenon properly. The obtained results of Landau damping rates of the twisted ion acoustic wave are discussed at different values of azimuthal wave number and non-thermal parameter kappa for electrons.« less

Particle-in-cell Simulations of Waves in a Plasma Described by Kappa Velocity Distribution as Observed in the Saturńs Magnetosphere

NASA Astrophysics Data System (ADS)

Alves, M. V.; Barbosa, M. V. G.; Simoes, F. J. L., Jr.

2016-12-01

Observations have shown that several regions in space plasmas exhibit non-Maxwellian distributions with high energy superthermal tails. Kappa velocity distribution functions can describe many of these regions and have been used since the 60's. They suit well to represent superthermal tails in solar wind as well as to obtain plasma parameters of plasma within planetary magnetospheres. A set of initial velocities following kappa distribution functions is used in KEMPO1 particle simulation code to analyze the normal modes of wave propagation. Initial conditions are determined using observed characteristics for Saturńs magnetosphere. Two electron species with different temperatures and densities and ions as a third species are used. Each electron population is described by a different kappa index. Particular attention is given to perpendicular propagation, Bernstein modes, and parallel propagation, Langmuir and electron-acoustic modes. The dispersion relation for the Bernstein modes is strongly influenced by the shape of the velocity distribution and consequently by the value of kappa index. Simulation results are compared with numerical solutions of the dispersion relation obtained in the literature and they are in good agreement.

Steering of quantum waves: Demonstration of Y-junction transistors using InAs quantum wires

NASA Astrophysics Data System (ADS)

Jones, Gregory M.; Qin, Jie; Yang, Chia-Hung; Yang, Ming-Jey

2005-06-01

In this paper we demonstrate using an InAs quantum wire Y-branch switch that the electron wave can be switched to exit from the two drains by a lateral gate bias. The gating modifies the electron wave functions as well as their interference pattern, causing the anti-correlated, oscillatory transconductances. Our result suggests a new transistor function in a multiple-lead ballistic quantum wire system.

Whistler wave generation by electron temperature anisotropy during asymmetric magnetic reconnection in space

NASA Astrophysics Data System (ADS)

Swerdlow, Josh; Yoo, Jongsoo; Kim, Eun-Hwa; Yamada, Masaaki; Ji, Hantao

2017-10-01

Generation of whistler waves during asymmetric reconnection is studied by analyzing data from a MMS (Magnetospheric Multiscale) event. In particular, the possible role of electron temperature anisotropy in excitation of whistler waves on the magnetosphere side is discussed. The local electron distribution function is fitted into a sum of bi-Maxwellian distribution functions. Then, the dispersion relation solver, WHAMP (waves in homogeneous, anisotropic, multicomponent plasmas), is used to obtain the local dispersion relation and growth rate of the whistler waves. We compare the theoretical calculations with the measured dispersion relation. This work was made possible by funding from the Department of Energy for the Summer Undergraduate Laboratory Internship (SULI) program. This work is supported by the US DOE Contract No. DE-AC02-09CH11466.

Relativistic electromagnetic waves in an electron-ion plasma

NASA Technical Reports Server (NTRS)

Chian, Abraham C.-L.; Kennel, Charles F.

1987-01-01

High power laser beams can drive plasma particles to relativistic energies. An accurate description of strong waves requires the inclusion of ion dynamics in the analysis. The equations governing the propagation of relativistic electromagnetic waves in a cold electron-ion plasma can be reduced to two equations expressing conservation of energy-momentum of the system. The two conservation constants are functions of the plasma stream velocity, the wave velocity, the wave amplitude, and the electron-ion mass ratio. The dynamic parameter, expressing electron-ion momentum conversation in the laboratory frame, can be regarded as an adjustable quantity, a suitable choice of which will yield self-consistent solutions when other plasma parameters were specified. Circularly polarized electromagnetic waves and electrostatic plasma waves are used as illustrations.

Electron number probability distributions for correlated wave functions.

PubMed

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

2007-03-07

Efficient formulas for computing the probability of finding exactly an integer number of electrons in an arbitrarily chosen volume are only known for single-determinant wave functions [E. Cances et al., Theor. Chem. Acc. 111, 373 (2004)]. In this article, an algebraic method is presented that extends these formulas to the case of multideterminant wave functions and any number of disjoint volumes. The derived expressions are applied to compute the probabilities within the atomic domains derived from the space partitioning based on the quantum theory of atoms in molecules. Results for a series of test molecules are presented, paying particular attention to the effects of electron correlation and of some numerical approximations on the computed probabilities.

Variation Process of Radiation Belt Electron Fluxes due to Interaction With Chorus and EMIC Rising-tone Emissions Localized in Longitude

NASA Astrophysics Data System (ADS)

Kubota, Y.; Omura, Y.

2017-12-01

Using results of test particle simulations of a large number of electrons interacting with a pair of chorus emissions, we create Green's functions to model the electron distribution function after all of the possible interactions with the waves [Omura et al., 2015]. Assuming that the waves are generated in a localized range of longitudes in the dawn side, we repeat taking the convolution integral of the Green's function with the distribution function of the electrons injected into the generation region of the localized waves. From numerical and theoretical analyses, we find that electron acceleration process only takes place efficiently below 4 MeV. Because extremely relativistic electrons go through the wave generation region rapidly due to grad-B0 and curvature drift, they don't have enough interaction time to be accelerated. In setting up the electrons after all interaction with chorus emissions as initial electron distribution function, we also compute the loss process of radiation belt electron fluxes due to interaction with EMIC rising-tone emissions generated in a localized range of longitudes in the dusk side [Kubota and Omura,2017]. References: (1) Omura, Y., Y. Miyashita, M. Yoshikawa, D. Summers, M. Hikishima, Y. Ebihara, and Y. Kubota (2015), Formation process of relativistic electron flux through interaction with chorus emissions in the Earth's inner magnetosphere, J. Geophys. Res. Space Physics, 120, 9545-9562, doi:10.1002/2015JA021563. (2) Kubota, Y., and Y. Omura (2017), Rapid precipitation of radiation belt electrons induced by EMIC rising tone emissions localized in longitude inside and outside the plasmapause, J. Geophys. Res. Space Physics, 122, 293-309, doi:10.1002/2016JA023267.

Advanced capabilities for materials modelling with Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

2017-11-01

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; de Gironcoli, S; Delugas, P; DiStasio, R A; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, H-Y; Kokalj, A; Küçükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, N L; Nguyen, H-V; Otero-de-la-Roza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, A P; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, X; Baroni, S

2017-10-24

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Andreussi, Oliviero; Brumme, Thomas; Bunau, Oana; Buongiorno Nardelli, Marco; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Cococcioni, Matteo; Colonna, Nicola; Carnimeo, Ivan; Dal Corso, Andrea; de Gironcoli, Stefano; Delugas, Pietro; DiStasio, Robert; Ferretti, Andrea; Floris, Andrea; Fratesi, Guido; Fugallo, Giorgia; Gebauer, Ralph; Gerstmann, Uwe; Giustino, Feliciano; Gorni, Tommaso; Jia, Junteng; Kawamura, Mitsuaki; Ko, Hsin-Yu; Kokalj, Anton; Küçükbenli, Emine; Lazzeri, Michele; Marsili, Margherita; Marzari, Nicola; Mauri, Francesco; Nguyen, Ngoc Linh; Nguyen, Huy-Viet; Otero-de-la-Roza, Alberto; Paulatto, Lorenzo; Poncé, Samuel; Giannozzi, Paolo; Rocca, Dario; Sabatini, Riccardo; Santra, Biswajit; Schlipf, Martin; Seitsonen, Ari Paavo; Smogunov, Alexander; Timrov, Iurii; Thonhauser, Timo; Umari, Paolo; Vast, Nathalie; Wu, Xifan; Baroni, Stefano

2017-09-27

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. © 2017 IOP Publishing Ltd.

Reversible electron heating vs. wave-particle interactions in quasi-perpendicular shocks

NASA Technical Reports Server (NTRS)

Veltri, P.; Mangeney, A.; Scudder, J. D.

1992-01-01

The energy necessary to explain the electron heating in quasi-perpendicular collisionless shocks can be derived either from the electron acceleration in the d.c. cross shock electric potential, or by the interactions between the electrons and the waves existing in the shock. A Monte Carlo simulation has been performed to study the electron distribution function evolution through the shock structure, with and without particle diffusion on waves. This simulation has allowed us to clarify the relative importance of the two possible energy sources; in particular it has been shown that the electron parallel temperature is determined by the d.c. electromagnetic field and not by any wave-particle-induced heating. Wave particle interactions are effective in smoothing out the large gradients in phase space produced by the 'reversible' motion of the electrons, thus producing a 'cooling' of the electrons.

Crossovers from excitons to plasmons in narrow-gap carbon nanotubes

NASA Astrophysics Data System (ADS)

Uryu, Seiji

2018-06-01

Plasmons and excitons, bound states of electrons and holes, are collective charge excitations in solids. In this study, we numerically show that in most metallic carbon nanotubes, which are called narrow-gap carbon nanotubes, excitons cross over to plasmons as the wave vector increases. This indicates that resonance with the excitons changes to that with the plasmons by changing the nanotube length, which can explain the origin of observed peaks in the terahertz or far-infrared region in the optical absorption spectra of metallic carbon nanotubes. In the crossovers from excitons to plasmons, a depolarization effect on the many-body wave functions of the plasmons and excitons is clarified.

Environmental impact of the use of radiofrequency electromagnetic fields in physiotherapeutic treatment.

PubMed

Gryz, Krzysztof; Karpowicz, Jolanta

2014-01-01

Electromagnetic fields used in physiotherapeutic treatment affect not only patients, but also physiotherapists, patients not undergoing treatment and electronic medical equipment. The aim of the work was to study the parameters of the electromagnetic fields of physiotherapeutic devices with respect to requirements regarding the protection of electronic devices, including medical implants, against electromagnetic intererence, and the protection of the general public (patients not undergoing treatment and bystanders), as well as medical personnel, against the health hazards caused by electromagnetic exposure. The spatial distribution of electric and magnetic field strength was investigated near 3 capacitive short-wave and 3 long-wave diathermies and 3 ultrasound therapy units, as along with the capacitive electric currents caused by electromagnetic field interaction in the upper limbs of the physiotherapists operating these devices. The physiotherapists' exposure to electromagnetic fields depends on the spatial organisation of the workspace and their location during treatment. Electric fields able to interfere with the function of electronic medical implants and in whic anyone not undergoing treatment should not be present were measured up to 150-200 cm away from active applicators of short-wave diathermy, and up to 40-45 cm away from long-wave diathermy ones. Electric fields in which workers should not be present were measured up to 30-40 cm away from the applicators and cables of active short-wave diathermy devices. A capacitive electric current with a strength exceeding many times the international recommendations regarding workers protection was measured in the wrist while touching applicators and cables of active short-wave diathermy devices. The strongest environmental electromagnetic hazards occur near short-wave diathermy devices, and to a lesser degree near long-wave diathermy devices, but were not found near ultrasound therapy units.

Traveling-Wave Tubes

NASA Technical Reports Server (NTRS)

Kory, Carol L.

1998-01-01

The traveling-wave tube (TWT) is a vacuum device invented in the early 1940's used for amplification at microwave frequencies. Amplification is attained by surrendering kinetic energy from an electron beam to a radio frequency (RF) electromagnetic wave. The demand for vacuum devices has been decreased largely by the advent of solid-state devices. However, although solid state devices have replaced vacuum devices in many areas, there are still many applications such as radar, electronic countermeasures and satellite communications, that require operating characteristics such as high power (Watts to Megawatts), high frequency (below 1 GHz to over 100 GHz) and large bandwidth that only vacuum devices can provide. Vacuum devices are also deemed irreplaceable in the music industry where musicians treasure their tube-based amplifiers claiming that the solid-state and digital counterparts could never provide the same "warmth" (3). The term traveling-wave tube includes both fast-wave and slow-wave devices. This article will concentrate on slow-wave devices as the vast majority of TWTs in operation fall into this category.

Plasma waves near saturn: initial results from voyager 1.

PubMed

Gurnett, D A; Kurth, W S; Scarf, F L

1981-04-10

The Voyager 1 plasma wave instrument detected many familiar types of plasma waves during the encounter with Saturn, including ion-acoustic waves and electron plasma oscillations upstream of the bow shock, an intense burst of electrostatic noise at the shock, and chorus, hiss, electrostatic electron cyclotron waves, and upper hybrid resonance emissions in the inner magnetosphere. A clocklike Saturn rotational control of low-frequency radio emissions was observed, and evidence was obtained of possible control by the moon Dione. Strong plasma wave emissions were detected at the Titan encounter indicating the presence of a turbulent sheath extending around Titan, and upper hybrid resonance measurements of the electron density show the existence of a dense plume of plasma being carried downstream of Titan by the interaction with the rapidly rotating magnetosphere of Saturn.

Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.

PubMed

Nakatsuji, Hiroshi; Nakashima, Hiroyuki

2015-05-21

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, "electronic wave functions must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science." Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.

Tunable optical and excitonic properties of phosphorene via oxidation

NASA Astrophysics Data System (ADS)

Sadki, S.; Drissi, L. B.

2018-06-01

The optical properties and excitonic wave function of phosphorene oxides (PO) are studied using the first principle many-body Green function and the Bethe–Salpeter equation formalism. In this work, the optical properties are determined using ab initio calculations of the dielectric function. At the long wavelength limit q of EM wave (i.e. ), the dielectric function, the absorption spectrum, the lectivity, the electron energy loss spectra (EELS) and the wave function are calculated. The results show an excitonic binding energy of 818 meV with a bright exciton located in the armchair direction in pristine phosphorene. For PO, the arrangement of the oxygen atoms significantly influences the optical properties. In particular, the absorption spectrum is extended along the solar spectrum, with a high absorption coefficient observed in the dangling structures. The maximum lectivity values are observed for the high energies of the light spectrum. Moreover, the first EELS peak is located in the visible region in all the structures except for one configuration that exhibits the same behavior as pure phosphorene. Finally, the exciton effect reveals that all PO conformers have a dark exciton state, which is suitable for long-lived applications.

Diffusion by one wave and by many waves

NASA Astrophysics Data System (ADS)

Albert, J. M.

2010-03-01

Radiation belt electrons and chorus waves are an outstanding instance of the important role cyclotron resonant wave-particle interactions play in the magnetosphere. Chorus waves are particularly complex, often occurring with large amplitude, narrowband but drifting frequency and fine structure. Nevertheless, modeling their effect on radiation belt electrons with bounce-averaged broadband quasi-linear theory seems to yield reasonable results. It is known that coherent interactions with monochromatic waves can cause particle diffusion, as well as radically different phase bunching and phase trapping behavior. Here the two formulations of diffusion, while conceptually different, are shown to give identical diffusion coefficients, in the narrowband limit of quasi-linear theory. It is further shown that suitably averaging the monochromatic diffusion coefficients over frequency and wave normal angle parameters reproduces the full broadband quasi-linear results. This may account for the rather surprising success of quasi-linear theory in modeling radiation belt electrons undergoing diffusion by chorus waves.

Wigner molecules: the strong-correlation limit of the three-electron harmonium.

PubMed

Cioslowski, Jerzy; Pernal, Katarzyna

2006-08-14

At the strong-correlation limit, electronic states of the three-electron harmonium atom are described by asymptotically exact wave functions given by products of distinct Slater determinants and a common Gaussian factor that involves interelectron distances and the center-of-mass position. The Slater determinants specify the angular dependence and the permutational symmetry of the wave functions. As the confinement strength becomes infinitesimally small, the states of different spin multiplicities become degenerate, their limiting energy reflecting harmonic vibrations of the electrons about their equilibrium positions. The corresponding electron densities are given by products of angular factors and a Gaussian function centered at the radius proportional to the interelectron distance at equilibrium. Thanks to the availability of both the energy and the electron density, the strong-correlation limit of the three-electron harmonium is well suited for testing of density functionals.

Regular series of doubly excited states inside two-electron continua: Application to 2s2-hole states in neon above the Ne2+1s22s22p4 and 1s22s2p5 thresholds

NASA Astrophysics Data System (ADS)

Komninos, Yannis; Mercouris, Theodoros; Nicolaides, Cleanthes A.

2011-02-01

We report results of many-electron calculations that predict the presence of a regular series of autoionizing doubly excited states (DESs) of 1Posymmetry embedded inside one- as well as two-electron continua of neon, in the range of excitation 105.9-121.9 eV above the ground state. The limit of 121.9 eV represents the two-electron ionization threshold (TEIT) labeled by Ne2+ 1s22p6 1S. The wave functions of these unstable states and their properties are computed according to the theoretical framework, which is explained and justified in the text. Their formal structure is (ψcore)1S⊗Φ(r1→,r2→)1Po, where both ψcore and Φ(r⃗1,r⃗2) are correlated wave functions, the latter being represented reasonably accurately by a self-consistently obtained superposition of nsnp and np(n+1)d configurations n=3-7. By fitting the calculated lowest energies at each value of n, (five states), an effective hydrogenic formula is obtained, which gives the whole energy spectrum up to the TEIT. The autoionization widths are small and decrease with excitation energy. Oscillator strengths for the excitation of these narrow resonance states by absorption of one photon are also small. Because of their electronic structure, these states are compared to 1Po DESs in He, which were found in the 1980s to constitute a regular ladder with wave-function characteristics that tend to those of the so-called Wannier state at threshold. In the present case, the presence of the core and the concomitant interactions do not permit the emergence of such geometrical features.

Large Amplitude Whistler Waves and Electron Acceleration in the Earth's Radiation Belts: A Review of STEREO and Wind Observations

NASA Technical Reports Server (NTRS)

Cattell, Cynthia; Breneman, A.; Goetz, K.; Kellogg, P.; Kersten, K.; Wygant, J.; Wilson, L. B., III; Looper, Mark D.; Blake, J. Bernard; Roth, I.

2012-01-01

One of the critical problems for understanding the dynamics of Earth's radiation belts is determining the physical processes that energize and scatter relativistic electrons. We review measurements from the Wind/Waves and STEREO S/Waves waveform capture instruments of large amplitude whistler-mode waves. These observations have provided strong evidence that large amplitude (100s mV/m) whistler-mode waves are common during magnetically active periods. The large amplitude whistlers have characteristics that are different from typical chorus. They are usually nondispersive and obliquely propagating, with a large longitudinal electric field and significant parallel electric field. We will also review comparisons of STEREO and Wind wave observations with SAMPEX observations of electron microbursts. Simulations show that the waves can result in energization by many MeV and/or scattering by large angles during a single wave packet encounter due to coherent, nonlinear processes including trapping. The experimental observations combined with simulations suggest that quasilinear theoretical models of electron energization and scattering via small-amplitude waves, with timescales of hours to days, may be inadequate for understanding radiation belt dynamics.

Electron Impact Excitation-Ionization of Molecules

NASA Astrophysics Data System (ADS)

Ali, Esam Abobakr A.

In the last few decades, the study of atomic collisions by electron-impact has made significant advances. The most difficult case to study is electron impact ionization of molecules for which many approximations have to be made and the validity of these approximations can only be checked by comparing with experiment. In this thesis, I have examined the Molecular three-body distorted wave (M3DW) or Molecular four-body distorted wave (M4DW) approximations for electron-impact ionization. These models use a fully quantum mechanical approach where all particles are treated quantum mechanically and the post collision interaction (PCI) is treated to all orders of perturbation. These electron impact ionization collisions play central roles in the physics and chemistry of upper atmosphere, biofuel, the operation of discharges and lasers, radiation induced damage in biological material like damage to DNA by secondary electrons, and plasma etching processes. For the M3DW model, I will present results for electron impact single ionization of small molecules such as Water, Ethane, and Carbon Dioxide and the much larger molecules Tetrahydrofuran, phenol, furfural, 1-4 Benzoquinone. I will also present results for the four-body problem in which there are two target electrons involved in the collision. M4DW results will be presented for dissociative excitation-ionization of orientated D2. I will show that M4DW calculations using a variational wave function for the ground state that included s- and p- orbital states give better agreement to the experimental measurements than a ground state approximated as a product of two 1s-type Dyson orbitals.

Evolution of ground-state wave function in CeCoIn 5 upon Cd or Sn doping

DOE PAGES

Chen, K.; Strigari, F.; Sundermann, M.; ...

2018-01-17

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M 4,5 edges of Cd- and Sn-doped CeCoIn 5. The 4f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In 1- xCd x) 5 suggests that the 4f-conduction-electron (c f) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In 1 - ySn y) 5 compressesmore » the 4f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4f and conduction electrons, even conveying information about direction dependencies.« less

Evolution of ground-state wave function in CeCoIn 5 upon Cd or Sn doping

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

Chen, K.; Strigari, F.; Sundermann, M.

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M 4,5 edges of Cd- and Sn-doped CeCoIn 5. The 4f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In 1- xCd x) 5 suggests that the 4f-conduction-electron (c f) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In 1 - ySn y) 5 compressesmore » the 4f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4f and conduction electrons, even conveying information about direction dependencies.« less

Quantum Monte Carlo for electronic structure: Recent developments and applications

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

Rodriquez, Maria Milagos Soto

Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined bymore » the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C 2H and C 2H 2. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included.« less

Linked-cluster formulation of electron-hole interaction kernel in real-space representation without using unoccupied states.

PubMed

Bayne, Michael G; Scher, Jeremy A; Ellis, Benjamin H; Chakraborty, Arindam

2018-05-21

Electron-hole or quasiparticle representation plays a central role in describing electronic excitations in many-electron systems. For charge-neutral excitation, the electron-hole interaction kernel is the quantity of interest for calculating important excitation properties such as optical gap, optical spectra, electron-hole recombination and electron-hole binding energies. The electron-hole interaction kernel can be formally derived from the density-density correlation function using both Green's function and TDDFT formalism. The accurate determination of the electron-hole interaction kernel remains a significant challenge for precise calculations of optical properties in the GW+BSE formalism. From the TDDFT perspective, the electron-hole interaction kernel has been viewed as a path to systematic development of frequency-dependent exchange-correlation functionals. Traditional approaches, such as MBPT formalism, use unoccupied states (which are defined with respect to Fermi vacuum) to construct the electron-hole interaction kernel. However, the inclusion of unoccupied states has long been recognized as the leading computational bottleneck that limits the application of this approach for larger finite systems. In this work, an alternative derivation that avoids using unoccupied states to construct the electron-hole interaction kernel is presented. The central idea of this approach is to use explicitly correlated geminal functions for treating electron-electron correlation for both ground and excited state wave functions. Using this ansatz, it is derived using both diagrammatic and algebraic techniques that the electron-hole interaction kernel can be expressed only in terms of linked closed-loop diagrams. It is proved that the cancellation of unlinked diagrams is a consequence of linked-cluster theorem in real-space representation. The electron-hole interaction kernel derived in this work was used to calculate excitation energies in many-electron systems and results were found to be in good agreement with the EOM-CCSD and GW+BSE methods. The numerical results highlight the effectiveness of the developed method for overcoming the computational barrier of accurately determining the electron-hole interaction kernel to applications of large finite systems such as quantum dots and nanorods.

Effects of dust polarity and nonextensive electrons on the dust-ion acoustic solitons and double layers in earth atmosphere

NASA Astrophysics Data System (ADS)

Ghobakhloo, Marzieh; Zomorrodian, Mohammad Ebrahim; Javidan, Kurosh

2018-05-01

Propagation of dustion acoustic solitary waves (DIASWs) and double layers is discussed in earth atmosphere, using the Sagdeev potential method. The best model for distribution function of electrons in earth atmosphere is found by fitting available data on different distribution functions. The nonextensive function with parameter q = 0.58 provides the best fit on observations. Thus we analyze the propagation of localized waves in an unmagnetized plasma containing nonextensive electrons, inertial ions, and negatively/positively charged stationary dust. It is found that both compressive and rarefactive solitons as well as double layers exist depending on the sign (and the value) of dust polarity. Characters of propagated waves are described using the presented model.

Effect of short-range correlations on the single proton 3s1/2 wave function in 206Pb

NASA Astrophysics Data System (ADS)

Shlomo, S.; Talmi, I.; Anders, M. R.; Bonasera, G.

2018-02-01

We consider the experimental data for difference, Δρc (r), between the charge density distributions of the isotones 206Pb - 205Tl, deduced by analysis of elastic electron scattering measurements and corresponds to the shell model 3s1/2 proton orbit. We investigate the effects of two-body short-range correlations. This is done by: (a) Determining the corresponding single particle potential (mean-field), employing a novel method, directly from the single particle proton density and its first and second derivatives. We also carried out least-square fits to parametrized single particle potentials; (b) Determining the short-range correlations effect by employing the Jastrow correlated many-body wave function to derive a correlation factor for the single particle density distribution. The 3s 1/2 wave functions of the determined potentials reproduce fairly well the experimental data within the quoted errors. The calculated charge density difference, Δρc (r), obtained with the inclusion of the short-range correlation effect does not reproduce the experimental data.

GW study of topological insulators Bi2Se3, Bi2Te3, and Sb2Te3: Beyond the perturbative one-shot approach

NASA Astrophysics Data System (ADS)

Aguilera, Irene; Friedrich, Christoph; Bihlmayer, Gustav; Blügel, Stefan

2013-07-01

We present GW calculations of the topological insulators Bi2Se3, Bi2Te3, and Sb2Te3 within the all-electron full-potential linearized augmented-plane-wave formalism. Quasiparticle effects produce significant qualitative changes in the band structures of these materials when compared to density functional theory (DFT), especially at the Γ point, where band inversion takes place. There, the widely used perturbative one-shot GW approach can produce unphysical band dispersions, as the quasiparticle wave functions are forced to be identical to the noninteracting single-particle states. We show that a treatment beyond the perturbative approach, which incorporates the off-diagonal GW matrix elements and thus enables many-body hybridization to be effective in the quasiparticle wave functions, is crucial in these cases to describe the characteristics of the band inversion around the Γ point in an appropriate way. In addition, this beyond one-shot GW approach allows us to calculate the values of the Z2 topological invariants and compare them with those previously obtained within DFT.

Nodal surfaces and interdimensional degeneracies

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

Loos, Pierre-François, E-mail: pf.loos@anu.edu.au; Bressanini, Dario, E-mail: dario.bressanini@uninsubria.it

2015-06-07

The aim of this paper is to shed light on the topology and properties of the nodes (i.e., the zeros of the wave function) in electronic systems. Using the “electrons on a sphere” model, we study the nodes of two-, three-, and four-electron systems in various ferromagnetic configurations (sp, p{sup 2}, sd, pd, p{sup 3}, sp{sup 2}, and sp{sup 3}). In some particular cases (sp, p{sup 2}, sd, pd, and p{sup 3}), we rigorously prove that the non-interacting wave function has the same nodes as the exact (yet unknown) wave function. The number of atomic and molecular systems for whichmore » the exact nodes are known analytically is very limited and we show here that this peculiar feature can be attributed to interdimensional degeneracies. Although we have not been able to prove it rigorously, we conjecture that the nodes of the non-interacting wave function for the sp{sup 3} configuration are exact.« less

Determination of structure parameters in strong-field tunneling ionization theory of molecules

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

Zhao Songfeng; Jin Cheng; College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, Gansu 730070

2010-03-15

In the strong field molecular tunneling ionization theory of Tong et al. [Phys. Rev. A 66, 033402 (2002)], the ionization rate depends on the asymptotic wave function of the molecular orbital from which the electron is removed. The orbital wave functions obtained from standard quantum chemistry packages in general are not good enough in the asymptotic region. Here we construct a one-electron model potential for several linear molecules using density functional theory. We show that the asymptotic wave function can be improved with an iteration method and after one iteration accurate asymptotic wave functions and structure parameters are determined. Withmore » the new parameters we examine the alignment-dependent tunneling ionization probabilities for several molecules and compare with other calculations and with recent measurements, including ionization from inner molecular orbitals.« less

BCS: the Scientific "Love of my Life"

NASA Astrophysics Data System (ADS)

Anderson, Philip W.

After short comments on my early addenda to BCS — gauge invariance and the Anderson-Higgs mechanism, the dirty superconductor "theorem," and the spinor representation — I focus on the interaction mechanisms which cause electron-electron pairing. These bifurcate into two almost non-overlapping classes. In order to cause electrons to pair in spite of the strong, repulsive, instantaneous Coulomb vertex, the electrons can evade each others' propinquity on the same site at the same time either dynamically, by retaining D° (s-wave) relative symmetry, but avoiding each other in time — called "dynamic screening" — or by assuming a non-symmetric relative wave function, avoiding each other in space. All simple metals and alloys, including all the (so far) technically useful superconductors, follow the former scheme. But starting with the first discovery of "heavy-electron" super-conductors in 1979, and continuing with the "organics" and the magnetic transition metal compounds such as the cuprates and the iron pnictides, it appears that the second class may turn out to be numerically superior and theoretically more fascinating. The basic interaction in many of these cases appears to be the "kinetic exchange" or superexchange characteristic of magnetic insulators.

Publisher Correction: Imaging the square of the correlated two-electron wave function of a hydrogen molecule.

PubMed

Waitz, M; Bello, R Y; Metz, D; Lower, J; Trinter, F; Schober, C; Keiling, M; Lenz, U; Pitzer, M; Mertens, K; Martins, M; Viefhaus, J; Klumpp, S; Weber, T; Schmidt, L Ph H; Williams, J B; Schöffler, M S; Serov, V V; Kheifets, A S; Argenti, L; Palacios, A; Martín, F; Jahnke, T; Dörner, R

2018-06-05

The original version of this Article contained an error in the fifth sentence of the first paragraph of the 'Application on H 2 ' section of the Results, which incorrectly read 'The role of electron correlation is quite apparent in this presentation: Fig. 1a is empty for the uncorrelated Hartree-Fock wave function, since projection of the latter wave function onto the 2pσ u orbital is exactly zero, while this is not the case for the fully correlated wave function (Fig. 1d); also, Fig. 1b, c for the uncorrelated description are identical, while Fig. 1e, f for the correlated case are significantly different.' The correct version replaces 'Fig. 1e, f' with 'Fig. 2e and f'.

DIFFUSE AURORA ON GANYMEDE DRIVEN BY ELECTROSTATIC WAVES

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

Singhal, R. P.; Tripathi, A. K.; Halder, S.

The role of electrostatic electron cyclotron harmonic (ECH) waves in producing diffuse auroral emission O i 1356 Å on Ganymede is investigated. Electron precipitation flux entering the atmosphere of Ganymede due to pitch-angle diffusion by ECH waves into the atmospheric loss-cone is calculated. The analytical yield spectrum approach for electron energy degradation in gases is used for calculating diffuse auroral intensities. It is found that calculated O i 1356 Å intensity resulting from the precipitation of magnetospheric electrons observed near Ganymede is insufficient to account for the observed diffuse auroral intensity. This is in agreement with estimates made in earliermore » works. Heating and acceleration of ambient electrons by ECH wave turbulence near the magnetic equator on the field line connecting Ganymede and Jupiter are considered. Two electron distribution functions are used to simulate the heating effect by ECH waves. Use of a Maxwellian distribution with temperature 100 eV can produce about 50–70 Rayleigh O i 1356 Å intensities, and the kappa distribution with characteristic energy 50 eV also gives rise to intensities with similar magnitude. Numerical experiments are performed to study the effect of ECH wave spectral intensity profile, ECH wave amplitude, and temperature/characteristic energy of electron distribution functions on the calculated diffuse auroral intensities. The proposed missions, joint NASA/ESA Jupiter Icy Moon Explorer and the present JUNO mission to Jupiter, would provide new data to constrain the ECH wave and other physical parameters near Ganymede. These should help confirm the findings of the present study.« less

Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

DOE PAGES

Hubertus J. J. van Dam

2016-04-27

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

ON THE PROBLEM OF PARTICLE GROUPINGS IN A TRAVELING WAVE LINEAR ACCELERATOR

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

Zhileyko, G.I.

1957-01-01

A linear accelerator with traveling'' waves may be used for the production of especially short electron momenta, although in many cases the grouping capacity of the accelerator is not sufficient. Theoretically the case is derived in which grouping of the electrons takes place in the accelerator itself. (With 3 illustrations and 1 Slavic Reference). (TCO)

Matrix product state description of Halperin states

NASA Astrophysics Data System (ADS)

Crépel, V.; Estienne, B.; Bernevig, B. A.; Lecheminant, P.; Regnault, N.

2018-04-01

Many fractional quantum Hall states can be expressed as a correlator of a given conformal field theory used to describe their edge physics. As a consequence, these states admit an economical representation as an exact matrix product state (MPS) that was extensively studied for the systems without any spin or any other internal degrees of freedom. In that case, the correlators are built from a single electronic operator, which is primary with respect to the underlying conformal field theory. We generalize this construction to the archetype of Abelian multicomponent fractional quantum Hall wave functions, the Halperin states. These can be written as conformal blocks involving multiple electronic operators and we explicitly derive their exact MPS representation. In particular, we deal with the caveat of the full wave-function symmetry and show that any additional SU(2) symmetry is preserved by the natural MPS truncation scheme provided by the conformal dimension. We use our method to characterize the topological order of the Halperin states by extracting the topological entanglement entropy. We also evaluate their bulk correlation lengths, which are compared to plasma analogy arguments.

Phenomena Associated with EIT Waves

NASA Technical Reports Server (NTRS)

Thompson, B. J.; Biesecker, D. A.; Gopalswamy, N.; Fisher, Richard R. (Technical Monitor)

2002-01-01

We discuss phenomena associated with 'EIT Wave' transients. These phenomena include coronal mass ejections, flares, EUV/SXR dimmings, chromospheric waves, Moreton waves, solar energetic particle events, energetic electron events, and radio signatures. Although the occurrence of many phenomena correlate with the appearance of EIT waves, it is difficult to infer which associations are causal. The presentation will include a discussion of correlation surveys of these phenomena.

Phenomena Associated With EIT Waves

NASA Technical Reports Server (NTRS)

Thompson, B. J.; Biesecker, D. A.; Gopalswamy, N.

2003-01-01

We discuss phenomena associated with "EIT Wave" transients. These phenomena include coronal mass ejections, flares, EUV/SXR dimmings, chromospheric waves, Moreton waves, solar energetic particle events, energetic electron events, and radio signatures. Although the occurrence of many phenomena correlate with the appearance of EIT waves, it is difficult to mfer which associations are causal. The presentation will include a discussion of correlation surveys of these phenomena.

Variations in plasma wave intensity with distance along the electron foreshock boundary at Venus

NASA Technical Reports Server (NTRS)

Crawford, G. K.; Strangeway, R. J.; Russell, C. T.

1991-01-01

Plasma waves are observed in the solar wind upstream of the Venus bow shock by the Pioneer Venus Orbiter. These wave signatures occur during periods when the interplanetary magnetic field through the spacecraft position intersects the bow shock, thereby placing the spacecraft in the foreshock region. Wave intensity is analyzed as a function of distance along the electron foreshock boundary. It is found that the peak wave intensity may increase along the foreshock boundary from the tangent point to a maximum value at several Venus radii, then decrease in intensity with subsequent increase in distance. These observations could be associated with the instability process: the instability of the distribution function increasing with distance from the tangent point to saturation at the peak. Thermalization of the beam for distances beyond this point could reduce the distribution function instability resulting in weaker wave signatures.

Comparing ab initio density-functional and wave function theories: the impact of correlation on the electronic density and the role of the correlation potential.

PubMed

Grabowski, Ireneusz; Teale, Andrew M; Śmiga, Szymon; Bartlett, Rodney J

2011-09-21

The framework of ab initio density-functional theory (DFT) has been introduced as a way to provide a seamless connection between the Kohn-Sham (KS) formulation of DFT and wave-function based ab initio approaches [R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, J. Chem. Phys. 122, 034104 (2005)]. Recently, an analysis of the impact of dynamical correlation effects on the density of the neon atom was presented [K. Jankowski, K. Nowakowski, I. Grabowski, and J. Wasilewski, J. Chem. Phys. 130, 164102 (2009)], contrasting the behaviour for a variety of standard density functionals with that of ab initio approaches based on second-order Møller-Plesset (MP2) and coupled cluster theories at the singles-doubles (CCSD) and singles-doubles perturbative triples [CCSD(T)] levels. In the present work, we consider ab initio density functionals based on second-order many-body perturbation theory and coupled cluster perturbation theory in a similar manner, for a range of small atomic and molecular systems. For comparison, we also consider results obtained from MP2, CCSD, and CCSD(T) calculations. In addition to this density based analysis, we determine the KS correlation potentials corresponding to these densities and compare them with those obtained for a range of ab initio density functionals via the optimized effective potential method. The correlation energies, densities, and potentials calculated using ab initio DFT display a similar systematic behaviour to those derived from electronic densities calculated using ab initio wave function theories. In contrast, typical explicit density functionals for the correlation energy, such as VWN5 and LYP, do not show behaviour consistent with this picture of dynamical correlation, although they may provide some degree of correction for already erroneous explicitly density-dependent exchange-only functionals. The results presented here using orbital dependent ab initio density functionals show that they provide a treatment of exchange and correlation contributions within the KS framework that is more consistent with traditional ab initio wave function based methods.

Imaging electron wave functions inside open quantum rings.

PubMed

Martins, F; Hackens, B; Pala, M G; Ouisse, T; Sellier, H; Wallart, X; Bollaert, S; Cappy, A; Chevrier, J; Bayot, V; Huant, S

2007-09-28

Combining scanning gate microscopy (SGM) experiments and simulations, we demonstrate low temperature imaging of the electron probability density |Psi|(2)(x,y) in embedded mesoscopic quantum rings. The tip-induced conductance modulations share the same temperature dependence as the Aharonov-Bohm effect, indicating that they originate from electron wave function interferences. Simulations of both |Psi|(2)(x,y) and SGM conductance maps reproduce the main experimental observations and link fringes in SGM images to |Psi|(2)(x,y).

Pitch-angle diffusion of electrons through growing and propagating along a magnetic field electromagnetic wave in Earth's radiation belts

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

Choi, C.-R., E-mail: crchoi@kaist.ac.kr; Dokgo, K.; Min, K.-W.

The diffusion of electrons via a linearly polarized, growing electromagnetic (EM) wave propagating along a uniform magnetic field is investigated. The diffusion of electrons that interact with the growing EM wave is investigated through the autocorrelation function of the parallel electron acceleration in several tens of electron gyration timescales, which is a relatively short time compared with the bounce time of electrons between two mirror points in Earth's radiation belts. Furthermore, the pitch-angle diffusion coefficient is derived for the resonant and non-resonant electrons, and the effect of the wave growth on the electron diffusion is discussed. The results can bemore » applied to other problems related to local acceleration or the heating of electrons in space plasmas, such as in the radiation belts.« less

Using AORSA to simulate helicon waves in DIII-D

NASA Astrophysics Data System (ADS)

Lau, C.; Jaeger, E. F.; Bertelli, N.; Berry, L. A.; Blazevski, D.; Green, D. L.; Murakami, M.; Park, J. M.; Pinsker, R. I.; Prater, R.

2015-12-01

Recent efforts have shown that helicon waves (fast waves at > 20ωci) may be an attractive option for driving efficient off-axis current drive during non-inductive tokamak operation for DIII-D, ITER and DEMO. For DIII-D scenarios, the ray tracing code, GENRAY, has been extensively used to study helicon current drive efficiency and location as a function of many plasma parameters. The full wave code, AORSA, which is applicable to arbitrary Larmor radius and can resolve arbitrary ion cyclotron harmonic order, has been recently used to validate the ray tracing technique at these high cyclotron harmonics. If the SOL is ignored, it will be shown that the GENRAY and AORSA calculated current drive profiles are comparable for the envisioned high beta advanced scenarios for DIII-D, where there is high single pass absorption due to electron Landau damping and minimal ion damping. AORSA is also been used to estimate possible SOL effects on helicon current drive coupling and SOL absorption due to collisional and slow wave effects.

High-order Path Integral Monte Carlo methods for solving strongly correlated fermion problems

NASA Astrophysics Data System (ADS)

Chin, Siu A.

2015-03-01

In solving for the ground state of a strongly correlated many-fermion system, the conventional second-order Path Integral Monte Carlo method is plagued with the sign problem. This is due to the large number of anti-symmetric free fermion propagators that are needed to extract the square of the ground state wave function at large imaginary time. In this work, I show that optimized fourth-order Path Integral Monte Carlo methods, which uses no more than 5 free-fermion propagators, in conjunction with the use of the Hamiltonian energy estimator, can yield accurate ground state energies for quantum dots with up to 20 polarized electrons. The correlations are directly built-in and no explicit wave functions are needed. This work is supported by the Qatar National Research Fund NPRP GRANT #5-674-1-114.

Quantitative molecular orbital energies within a G0W0 approximation

NASA Astrophysics Data System (ADS)

Sharifzadeh, S.; Tamblyn, I.; Doak, P.; Darancet, P. T.; Neaton, J. B.

2012-09-01

Using many-body perturbation theory within a G 0 W 0 approximation, with a plane wave basis set and using a starting point based on density functional theory within the generalized gradient approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules — benzene, thiophene, and (1,4) diamino-benzene — and compare with experiments. We examine the dependence of the IP and fundamental gap on the number of unoccupied states used to represent the dielectric function and the self energy, as well as the dielectric function plane-wave cutoff. We find that with an effective completion strategy for approximating the unoccupied subspace, and a well converged dielectric function kinetic energy cutoff, the computed IPs and EAs are in excellent quantitative agreement with available experiment (within 0.2 eV), indicating that a one-shot G 0 W 0 approach can be very accurate for calculating addition/removal energies of small organic molecules.

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

Nakatsuji, Hiroshi, E-mail: h.nakatsuji@qcri.or.jp; Nakashima, Hiroyuki

The Schrödinger equation (SE) and the antisymmetry principle constitute the governing principle of chemistry. A general method of solving the SE was presented before as the free complement (FC) theory, which gave highly accurate solutions for small atoms and molecules. We assume here to use the FC theory starting from the local valence bond wave function. When this theory is applied to larger molecules, antisymmetrizations of electronic wave functions become time-consuming and therefore, an additional breakthrough is necessary concerning the antisymmetry principle. Usually, in molecular calculations, we first construct the wave function to satisfy the antisymmetry rule, “electronic wave functionsmore » must be prescribed to be antisymmetric for all exchanges of electrons, otherwise bosonic interference may disturb the basis of the science.” Starting from determinantal wave functions is typical. Here, we give an antisymmetrization theory, called inter-exchange (iExg) theory, by dividing molecular antisymmetrizations to those within atoms and between atoms. For the electrons belonging to distant atoms in a molecule, only partial antisymmetrizations or even no antisymmetrizations are necessary, depending on the distance between the atoms. So, the above antisymmetry rule is not necessarily followed strictly to get the results of a desired accuracy. For this and other reasons, the necessary parts of the antisymmetrization operations become very small as molecules become larger, leading finally to the operation counts of lower orders of N, the number of electrons. This theory creates a natural antisymmetrization method that is useful for large molecules.« less

Resonant scattering of energetic electrons in the outer radiation belt by HAARP-induced ELF/VLF waves

NASA Astrophysics Data System (ADS)

Chang, Shanshan; Zhu, Zhengping; Ni, Binbin; Cao, Xing; Luo, Weihua

2016-10-01

Several extremely low-frequency (ELF)/very low-frequency (VLF) wave generation experiments have been performed successfully at High-Frequency Active Auroral Research Program (HAARP) heating facility and the artificial ELF/VLF signals can leak into the outer radiation belt and contribute to resonant interactions with energetic electrons. Based on the artificial wave properties revealed by many of in situ observations, we implement test particle simulations to evaluate the effects of energetic electron resonant scattering driven by the HAARP-induced ELF/VLF waves. The results indicate that for both single-frequency/monotonic wave and multi-frequency/broadband waves, the behavior of each electron is stochastic while the averaged diffusion effect exhibits temporal linearity in the wave-particle interaction process. The computed local diffusion coefficients show that, the local pitch-angle scattering due to HARRP-induced single-frequency ELF/VLF whistlers with an amplitude of ∼10 pT can be intense near the loss cone with a rate of ∼10-2 rad2 s-1, suggesting the feasibility of HAARP-induced ELF/VLF waves for removal of outer radiation belt energetic electrons. In contrast, the energy diffusion of energetic electrons is relatively weak, which confirms that pitch-angle scattering by artificial ELF/VLF waves can dominantly lead to the precipitation of energetic electrons. Moreover, diffusion rates of the discrete, broadband waves, with the same amplitude of each discrete frequency as the monotonic waves, can be much larger, which suggests that it is feasible to trigger a reasonable broadband wave instead of the monotonic wave to achieve better performance of controlled precipitation of energetic electrons. Moreover, our test particle scattering simulation show good agreement with the predictions of the quasi-linear theory, confirming that both methods are applied to evaluate the effects of resonant interactions between radiation belt electrons and artificially generated discrete ELF/VLF waves.

Ultra-bright pulsed electron beam with low longitudinal emittance

DOEpatents

Zolotorev, Max

2010-07-13

A high-brightness pulsed electron source, which has the potential for many useful applications in electron microscopy, inverse photo-emission, low energy electron scattering experiments, and electron holography has been described. The source makes use of Cs atoms in an atomic beam. The source is cycled beginning with a laser pulse that excites a single Cs atom on average to a band of high-lying Rydberg nP states. The resulting valence electron Rydberg wave packet evolves in a nearly classical Kepler orbit. When the electron reaches apogee, an electric field pulse is applied that ionizes the atom and accelerates the electron away from its parent ion. The collection of electron wave packets thus generated in a series of cycles can occupy a phase volume near the quantum limit and it can possess very high brightness. Each wave packet can exhibit a considerable degree of coherence.

Positrons vs electrons channeling in silicon crystal: energy levels, wave functions and quantum chaos manifestations

NASA Astrophysics Data System (ADS)

Shul'ga, N. F.; Syshchenko, V. V.; Tarnovsky, A. I.; Solovyev, I. I.; Isupov, A. Yu.

2018-01-01

The motion of fast electrons through the crystal during axial channeling could be regular and chaotic. The dynamical chaos in quantum systems manifests itself in both statistical properties of energy spectra and morphology of wave functions of the individual stationary states. In this report, we investigate the axial channeling of high and low energy electrons and positrons near [100] direction of a silicon crystal. This case is particularly interesting because of the fact that the chaotic motion domain occupies only a small part of the phase space for the channeling electrons whereas the motion of the channeling positrons is substantially chaotic for the almost all initial conditions. The energy levels of transverse motion, as well as the wave functions of the stationary states, have been computed numerically. The group theory methods had been used for classification of the computed eigenfunctions and identification of the non-degenerate and doubly degenerate energy levels. The channeling radiation spectrum for the low energy electrons has been also computed.

Magnetosonic cnoidal waves and solitons in a magnetized dusty plasma

NASA Astrophysics Data System (ADS)

Kaur, Nimardeep; Singh, Manpreet; Saini, N. S.

2018-04-01

An investigation of magnetosonic nonlinear periodic (cnoidal) waves is presented in a magnetized electron-ion-dust ( e -i -d ) plasma having cold dust fluid with inertialess warm ions and electrons. The reductive perturbation method is employed to derive the Korteweg-de Vries equation. The dispersion relation for magnetosonic cnoidal waves is determined in the linear limit. The magnetosonic cnoidal wave solution is derived using the Sagdeev pseudopotential approach under the specific boundary conditions. There is the formation of only positive potential magnetosonic cnoidal waves and solitary structures in the high plasma-β limit. The effects of various plasma parameters, viz., plasma beta (β), σ (temperature ratio of electrons to ions), and μd (ratio of the number density of dust to electrons) on the characteristics of magnetosonic cnoidal waves are also studied numerically. The findings of the present investigation may be helpful in describing the characteristics of various nonlinear excitations in Earth's magnetosphere, solar wind, Saturn's magnetosphere, and space/astrophysical environments, where many space observations by various satellites confirm the existence of dust grains, highly energetic electrons, and high plasma-β.

Using field-particle correlations to study auroral electron acceleration in the LAPD

NASA Astrophysics Data System (ADS)

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

2017-10-01

Resonant nonlinear Alfvén wave-particle interactions are believed to contribute to the acceleration of auroral electrons. Experiments in the Large Plasma Device (LAPD) at UCLA have been performed with the goal of providing the first direct measurement of this nonlinear process. Recent progress includes a measurement of linear fluctuations of the electron distribution function associated with the production of inertial Alfvén waves in the LAPD. These linear measurements have been analyzed using the field-particle correlation technique to study the nonlinear transfer of energy between the Alfvén wave electric fields and the electron distribution function. Results of this analysis indicate collisions alter the resonant signature of the field-particle correlation, and implications for resonant Alfvénic electron acceleration in the LAPD are considered. This work was supported by NSF, DOE, and NASA.

Temporal characteristics of electrostatic surface waves in a cold complex plasma containing collision-dominated ion flow

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2017-03-01

The influence of electron-ion collision frequency and dust charge on the growth rate of two-stream instability of the electrostatic surface wave propagating at the interface of semi-infinite complex plasma whose constituents are electrons, negatively charged dust, and streaming ions. It is found that the surface wave can be unstable if the multiplication of wave number and ion flow velocity is greater than the total plasma frequency of electrons and dusts. The analytical solution of the growth rate is derived as a function of collision frequency, dust charge, and ion-to-electron density ratio. It is found that the growth rate is inversely proportional to the collision rate, but it is enhanced as the number of electrons residing on the dust grain surface is increased. The growth rate of surface wave is compared to that of the bulk wave.

Electron acoustic nonlinear structures in planetary magnetospheres

NASA Astrophysics Data System (ADS)

Shah, K. H.; Qureshi, M. N. S.; Masood, W.; Shah, H. A.

2018-04-01

In this paper, we have studied linear and nonlinear propagation of electron acoustic waves (EAWs) comprising cold and hot populations in which the ions form the neutralizing background. The hot electrons have been assumed to follow the generalized ( r , q ) distribution which has the advantage that it mimics most of the distribution functions observed in space plasmas. Interestingly, it has been found that unlike Maxwellian and kappa distributions, the electron acoustic waves admit not only rarefactive structures but also allow the formation of compressive solitary structures for generalized ( r , q ) distribution. It has been found that the flatness parameter r , tail parameter q , and the nonlinear propagation velocity u affect the propagation characteristics of nonlinear EAWs. Using the plasmas parameters, typically found in Saturn's magnetosphere and the Earth's auroral region, where two populations of electrons and electron acoustic solitary waves (EASWs) have been observed, we have given an estimate of the scale lengths over which these nonlinear waves are expected to form and how the size of these structures would vary with the change in the shape of the distribution function and with the change of the plasma parameters.

Response functions for dimers and square-symmetric molecules in four-wave-mixing experiments with polarized light

NASA Astrophysics Data System (ADS)

Smith, Eric Ryan; Farrow, Darcie A.; Jonas, David M.

2005-07-01

Four-wave-mixing nonlinear-response functions are given for intermolecular and intramolecular vibrations of a perpendicular dimer and intramolecular vibrations of a square-symmetric molecule containing a doubly degenerate state. A two-dimensional particle-in-a-box model is used to approximate the electronic wave functions and obtain harmonic potentials for nuclear motion. Vibronic interactions due to symmetry-lowering distortions along Jahn-Teller active normal modes are discussed. Electronic dephasing due to nuclear motion along both symmetric and asymmetric normal modes is included in these response functions, but population transfer between states is not. As an illustration, these response functions are used to predict the pump-probe polarization anisotropy in the limit of impulsive excitation.

A well-scaling natural orbital theory

DOE PAGES

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-11-01

Here, we introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals ofmore » the oneparticle density matrix.« less

A well-scaling natural orbital theory

PubMed Central

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-01-01

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix. PMID:27803328

Probing electronic wave functions of sodium-doped clusters: Dyson orbitals, anisotropy parameters, and ionization cross-sections

DOE PAGES

Gunina, Anastasia O.; Krylov, Anna I.

2016-11-14

We apply high-level ab initio methods to describe the electronic structure of small clusters of ammonia and dimethylether (DME) doped with sodium, which provide a model for solvated electrons. We investigate the effect of the solvent and cluster size on the electronic states. We consider both energies and properties, with a focus on the shape of the electronic wave function and the related experimental observables such as photoelectron angular distributions. The central quantity in modeling photoionization experiments is the Dyson orbital, which describes the difference between the initial N-electron and final (N-1)-electron states of a system. Dyson orbitals enter themore » expression of the photoelectron matrix element, which determines total and partial photoionization cross-sections. We compute Dyson orbitals for the Na(NH3)n and Na(DME)m clusters using correlated wave functions (obtained with equation-of-motion coupled-cluster model for electron attachment with single and double substitutions) and compare them with more approximate Hartree-Fock and Kohn-Sham orbitals. As a result, we also analyze the effect of correlation and basis sets on the shapes of Dyson orbitals and the experimental observables.« less

Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory.

PubMed

Mazziotti, David A

2016-10-07

A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.

Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory

NASA Astrophysics Data System (ADS)

Mazziotti, David A.

2016-10-01

A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T 2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T 2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.

Short-range density functional correlation within the restricted active space CI method

NASA Astrophysics Data System (ADS)

Casanova, David

2018-03-01

In the present work, I introduce a hybrid wave function-density functional theory electronic structure method based on the range separation of the electron-electron Coulomb operator in order to recover dynamic electron correlations missed in the restricted active space configuration interaction (RASCI) methodology. The working equations and the computational algorithm for the implementation of the new approach, i.e., RAS-srDFT, are presented, and the method is tested in the calculation of excitation energies of organic molecules. The good performance of the RASCI wave function in combination with different short-range exchange-correlation functionals in the computation of relative energies represents a quantitative improvement with respect to the RASCI results and paves the path for the development of RAS-srDFT as a promising scheme in the computation of the ground and excited states where nondynamic and dynamic electron correlations are important.

Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.

PubMed

Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann

2009-09-21

We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS.

Whistler waves with electron temperature anisotropy and non-Maxwellian distribution functions

NASA Astrophysics Data System (ADS)

Malik, M. Usman; Masood, W.; Qureshi, M. N. S.; Mirza, Arshad M.

2018-05-01

The previous works on whistler waves with electron temperature anisotropy narrated the dependence on plasma parameters, however, they did not explore the reasons behind the observed differences. A comparative analysis of the whistler waves with different electron distributions has not been made to date. This paper attempts to address both these issues in detail by making a detailed comparison of the dispersion relations and growth rates of whistler waves with electron temperature anisotropy for Maxwellian, Cairns, kappa and generalized (r, q) distributions by varying the key plasma parameters for the problem under consideration. It has been found that the growth rate of whistler instability is maximum for flat-topped distribution whereas it is minimum for the Maxwellian distribution. This work not only summarizes and complements the previous work done on the whistler waves with electron temperature anisotropy but also provides a general framework to understand the linear propagation of whistler waves with electron temperature anisotropy that is applicable in all regions of space plasmas where the satellite missions have indicated their presence.

Absolute Scale Quantitative Off-Axis Electron Holography at Atomic Resolution

NASA Astrophysics Data System (ADS)

Winkler, Florian; Barthel, Juri; Tavabi, Amir H.; Borghardt, Sven; Kardynal, Beata E.; Dunin-Borkowski, Rafal E.

2018-04-01

An absolute scale match between experiment and simulation in atomic-resolution off-axis electron holography is demonstrated, with unknown experimental parameters determined directly from the recorded electron wave function using an automated numerical algorithm. We show that the local thickness and tilt of a pristine thin WSe2 flake can be measured uniquely, whereas some electron optical aberrations cannot be determined unambiguously for a periodic object. The ability to determine local specimen and imaging parameters directly from electron wave functions is of great importance for quantitative studies of electrostatic potentials in nanoscale materials, in particular when performing in situ experiments and considering that aberrations change over time.

Electron precipitation in solar flares - Collisionless effects

NASA Technical Reports Server (NTRS)

Vlahos, L.; Rowland, H. L.

1984-01-01

A large fraction of the electrons which are accelerated during the impulsive phase of solar flares stream towards the chromosphere and are unstable to the growth of plasma waves. The linear and nonlinear evolution of plasma waves as a function of time is analyzed with a set of rate equations that follows, in time, the nonlinearly coupled system of plasma waves-ion fluctuations. As an outcome of the fast transfer of wave energy from the beam to the ambient plasma, nonthermal electron tails are formed which can stabilize the anomalous Doppler resonance instability responsible for the pitch angle scattering of the beam electrons. The non-collisional losses of the precipitating electrons are estimated, and the observational implication of these results are discussed.

Wigner molecules in carbon-nanotube quantum dots

NASA Astrophysics Data System (ADS)

Secchi, Andrea; Rontani, Massimo

2010-07-01

We demonstrate that electrons in quantum dots defined by electrostatic gates in semiconductor nanotubes freeze orderly in space realizing a “Wigner molecule.” Our exact diagonalization calculations uncover the features of the electron molecule, which may be accessed by tunneling spectroscopy—indeed some of them have already been observed by Deshpande and Bockrath [Nat. Phys. 4, 314 (2008)]10.1038/nphys895. We show that numerical results are satisfactorily reproduced by a simple ansatz vibrational wave function: electrons have localized wave functions, like nuclei in an ordinary molecule, whereas low-energy excitations are collective vibrations of electrons around their equilibrium positions.

Oblique ion-acoustic cnoidal waves in two temperature superthermal electrons magnetized plasma

NASA Astrophysics Data System (ADS)

Panwar, A.; Ryu, C. M.; Bains, A. S.

2014-12-01

A study is presented for the oblique propagation of ion acoustic cnoidal waves in a magnetized plasma consisting of cold ions and two temperature superthermal electrons modelled by kappa-type distributions. Using the reductive perturbation method, the nonlinear Korteweg de-Vries equation is derived, which further gives the solutions with a special type of cnoidal elliptical functions. Both compressive and rarefactive structures are found for these cnoidal waves. Nonlinear periodic cnoidal waves are explained in terms of plasma parameters depicting the Sagdeev potential and the phase curves. It is found that the density ratio of hot electrons to ions μ significantly modifies compressive/refractive wave structures. Furthermore, the combined effects of superthermality of cold and hot electrons κ c , κ h , cold to hot electron temperature ratio σ, angle of propagation and ion cyclotron frequency ωci have been studied in detail to analyze the height and width of compressive/refractive cnoidal waves. The findings in the present study could have important implications in understanding the physics of electrostatic wave structures in the Saturn's magnetosphere where two temperature superthermal electrons are present.

Effect of EMIC Wave Normal Angle Distribution on Relativistic Electron Scattering Based on the Newly Developed Self-consistent RC/EMIC Waves Model by Khazanov et al. [2006

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gallagher, D. L.; Gamayunov, K.

2007-01-01

It is well known that the effects of EMIC waves on RC ion and RB electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. Therefore, realistic characteristics of EMIC waves should be properly determined by modeling the RC-EMIC waves evolution self-consistently. Such a selfconsistent model progressively has been developing by Khaznnov et al. [2002-2006]. It solves a system of two coupled kinetic equations: one equation describes the RC ion dynamics and another equation describes the energy density evolution of EMIC waves. Using this model, we present the effectiveness of relativistic electron scattering and compare our results with previous work in this area of research.

Hydrogenic Wave Functions

NASA Astrophysics Data System (ADS)

Hill, Robert

This chapter summarizes the solutions of the one-electron nonrelativistic Schrödinger equation, and the one-electron relativistic Dirac equation, for the Coulomb potential. The standard notations and conventions used in the mathematics literature for special functions have been chosen in preference to the notations customarily used in the physics literature whenever there is a conflict. This has been done to facilitate the use of standard reference works such as Abramowitz and Stegun [9.1], the Bateman project [9.2,3], Gradshteyn and Ryzhik [9.4], Jahnke and Emde [9.5], Luke [9.6,7], Magnus, Oberhettinger, and Soni [9.8], Olver [9.9], Szego [9.10], and the new NIST Digital Library of Mathematical Functions project, which is preparing a hardcover update [9.11] of Abramowitz and Stegun [9.1] and an online digital library of mathematical functions [9.12]. The section on special functions contains many of the formulas which are needed to check the results quoted in the previous sections, together with a number of other useful formulas. Itincludes a brief introduction to asymptotic methods.

Vlasov simulations of electron acceleration by radio frequency heating near the upper hybrid layer

NASA Astrophysics Data System (ADS)

Najmi, A.; Eliasson, B.; Shao, X.; Milikh, G.; Sharma, A. S.; Papadopoulos, K.

2017-10-01

It is shown by using a combination of Vlasov and test particles simulations that the electron distribution function resulting from energization due to Upper Hybrid (UH) plasma turbulence depends critically on the closeness of the pump wave to the double resonance, defined as ω ≈ ωUH ≈ nωce, where n is an integer. For pump frequencies, away from the double resonance, the electron distribution function is very close to Maxwellian, while as the pump frequency approaches the double resonance, it develops a high energy tail. The simulations show turbulence involving coupling between Lower Hybrid (LH) and UH waves, followed by excitation of Electron Bernstein (EB) modes. For the particular case of a pump with frequency between n = 3 and n = 4, the EB modes cover the range from the first to the 5th mode. The simulations show that when the injected wave frequency is between the 3rd and 4th harmonics of the electron cyclotron frequency, bulk electron heating occurs due to the interaction between the electrons and large amplitude EB waves, primarily on the first EB branch leading to an essentially thermal distribution. On the other hand, when the frequency is slightly above the 4th electron cyclotron harmonic, the resonant interaction is predominantly due to the UH branch and leads to a further acceleration of high-velocity electrons and a distribution function with a suprathermal tail of energetic electrons. The results are consistent with ionospheric experiments and relevant to the production of Artificial Ionospheric Plasma Layers.

Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

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

Sorella, S., E-mail: sorella@sissa.it; Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr

2015-12-28

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wavemore » function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.« less

Characteristics of lightning associated transient perturbations in low latitude VLF path

NASA Astrophysics Data System (ADS)

Chakraborty, Suman; Chakrabarti, Sandip Kumar; Pal, Sujay

Lightning can perturb the sub-ionospheric VLF propagation directly or indirectly. Direct perturbations in the sub-ionospheric VLF signals occur within 20 ms of the associated lightning discharges while the indirect perturbations occur through the lighting generated whistler mode waves in the magnetosphere. These whistler mode waves undergo cyclotron resonance with the trapped electrons in the magnetosphere. The electrons which are pitch angle scattered into the loss cone, precipitate into the ionosphere producing secondary ionization in the lower ionosphere. This process produce indirect VLF perturbations known as lightning induced electron precipitation (LEP) events. We have analyzed such events for the VTX-Kolkata and NWC-Kolkata path. We observed too many events. Some of them have positive shifts while others have negative shifts. We are trying to find the reasons behind such variations in amplitude shifts. We have fitted the events with FRED (Fast Rise Exponential Decay) function to characterize the onset and recovery time. We try to explain the positive and negative VLF amplitude deviation due to lightning events using the most well-known LWPC (Long Wavelength Propagation Capability) code.

Nonlinear Whistler Wave Physics in the Radiation Belts

NASA Astrophysics Data System (ADS)

Crabtree, Chris

2016-10-01

Wave particle interactions between electrons and whistler waves are a dominant mechanism for controlling the dynamics of energetic electrons in the radiation belts. They are responsible for loss, via pitch-angle scattering of electrons into the loss cone, and energization to millions of electron volts. It has previously been theorized that large amplitude waves on the whistler branch may scatter their wave-vector nonlinearly via nonlinear Landau damping leading to important consequences for the global distribution of whistler wave energy density and hence the energetic electrons. It can dramatically reduce the lifetime of energetic electrons in the radiation belts by increasing the pitch angle scattering rate. The fundamental building block of this theory has now been confirmed through laboratory experiments. Here we report on in situ observations of wave electro-magnetic fields from the EMFISIS instrument on board NASA's Van Allen Probes that show the signatures of nonlinear scattering of whistler waves in the inner radiation belts. In the outer radiation belts, whistler mode chorus is believed to be responsible for the energization of electrons from 10s of Kev to MeV energies. Chorus is characterized by bursty large amplitude whistler mode waves with frequencies that change as a function of time on timescales corresponding to their growth. Theories explaining the chirping have been developed for decades based on electron trapping dynamics in a coherent wave. New high time resolution wave data from the Van Allen probes and advanced spectral techniques are revealing that the wave dynamics is highly structured, with sub-elements consisting of multiple chirping waves with discrete frequency hops between sub-elements. Laboratory experiments with energetic electron beams are currently reproducing the complex frequency vs time dynamics of whistler waves and in addition revealing signatures of wave-wave and beat-wave nonlinear wave-particle interactions. These new data suggest that these weak turbulence processes may be playing a role in saturating the nonlinear instability.

Statistical properties and correlation functions for drift waves

NASA Technical Reports Server (NTRS)

Horton, W.

1986-01-01

The dissipative one-field drift wave equation is solved using the pseudospectral method to generate steady-state fluctuations. The fluctuations are analyzed in terms of space-time correlation functions and modal probability distributions. Nearly Gaussian statistics and exponential decay of the two-time correlation functions occur in the presence of electron dissipation, while in the absence of electron dissipation long-lived vortical structures occur. Formulas from renormalized, Markovianized statistical turbulence theory are given in a local approximation to interpret the dissipative turbulence.

Spectroscopic signatures of localization with interacting photons in superconducting qubits

NASA Astrophysics Data System (ADS)

Roushan, P.; Neill, C.; Tangpanitanon, J.; Bastidas, V. M.; Megrant, A.; Barends, R.; Chen, Y.; Chen, Z.; Chiaro, B.; Dunsworth, A.; Fowler, A.; Foxen, B.; Giustina, M.; Jeffrey, E.; Kelly, J.; Lucero, E.; Mutus, J.; Neeley, M.; Quintana, C.; Sank, D.; Vainsencher, A.; Wenner, J.; White, T.; Neven, H.; Angelakis, D. G.; Martinis, J.

2017-12-01

Quantized eigenenergies and their associated wave functions provide extensive information for predicting the physics of quantum many-body systems. Using a chain of nine superconducting qubits, we implement a technique for resolving the energy levels of interacting photons. We benchmark this method by capturing the main features of the intricate energy spectrum predicted for two-dimensional electrons in a magnetic field—the Hofstadter butterfly. We introduce disorder to study the statistics of the energy levels of the system as it undergoes the transition from a thermalized to a localized phase. Our work introduces a many-body spectroscopy technique to study quantum phases of matter.

The best of both Reps—Diabatized Gaussians on adiabatic surfaces

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-11-01

When simulating nonadiabatic molecular dynamics, choosing an electronic representation requires consideration of well-known trade-offs. The uniqueness and spatially local couplings of the adiabatic representation come at the expense of an electronic wave function that changes discontinuously with nuclear motion and associated singularities in the nonadiabatic coupling matrix elements. The quasi-diabatic representation offers a smoothly varying wave function and finite couplings, but identification of a globally well-behaved quasi-diabatic representation is a system-specific challenge. In this work, we introduce the diabatized Gaussians on adiabatic surfaces (DGAS) approximation, a variant of the ab initio multiple spawning (AIMS) method that preserves the advantages of both electronic representations while avoiding their respective pitfalls. The DGAS wave function is expanded in a basis of vibronic functions that are continuous in both electronic and nuclear coordinates, but potentially discontinuous in time. Because the time-dependent Schrödinger equation contains only first-order derivatives with respect to time, singularities in the second-derivative nonadiabatic coupling terms (i.e., diagonal Born-Oppenheimer correction; DBOC) at conical intersections are rigorously absent, though singular time-derivative couplings remain. Interpolation of the electronic wave function allows the accurate prediction of population transfer probabilities even in the presence of the remaining singularities. We compare DGAS calculations of the dynamics of photoexcited ethene to AIMS calculations performed in the adiabatic representation, including the DBOC. The 28 fs excited state lifetime observed in DGAS simulations is considerably shorter than the 50 fs lifetime observed in the adiabatic simulations. The slower decay in the adiabatic representation is attributable to the large, repulsive DBOC in the neighborhood of conical intersections. These repulsive DBOC terms are artifacts of the discontinuities in the individual adiabatic vibronic basis functions and therefore cannot reflect the behavior of the exact molecular wave function, which must be continuous.

Where Should the Nuclei Be Located?

ERIC Educational Resources Information Center

Ying Liu; Yue Liu; Drew, Michael G. B.

2005-01-01

The approach of determining the nature of the electron wave function via orbital representations qualitatively and via numerical calculations quantitatively is demonstrated. The angular part of the wave function provides suitable representation of the positions of the nuclei.

Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases.

PubMed

Bircher, Martin P; Rothlisberger, Ursula

2018-06-12

Linear-response time-dependent density functional theory (LR-TD-DFT) has become a valuable tool in the calculation of excited states of molecules of various sizes. However, standard generalized-gradient approximation and hybrid exchange-correlation (xc) functionals often fail to correctly predict charge-transfer (CT) excitations with low orbital overlap, thus limiting the scope of the method. The Coulomb-attenuation method (CAM) in the form of the CAM-B3LYP functional has been shown to reliably remedy this problem in many CT systems, making accurate predictions possible. However, in spite of a rather consistent performance across different orbital overlap regimes, some pitfalls remain. Here, we present a fully flexible and adaptable implementation of the CAM for Γ-point calculations within the plane-wave pseudopotential molecular dynamics package CPMD and explore how customized xc functionals can improve the optical spectra of some notorious cases. We find that results obtained using plane waves agree well with those from all-electron calculations employing atom-centered bases, and that it is possible to construct a new Coulomb-attenuated xc functional based on simple considerations. We show that such a functional is able to outperform CAM-B3LYP in some cases, while retaining similar accuracy in systems where CAM-B3LYP performs well.

Electron acceleration and emission in a field of a plane and converging dipole wave of relativistic amplitudes with the radiation reaction force taken into account

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

Bashinov, Aleksei V; Gonoskov, Arkady A; Kim, A V

2013-04-30

A comparative analysis is performed of the electron emission characteristics as the electrons move in laser fields with ultra-relativistic intensity and different configurations corresponding to a plane or tightly focused wave. For a plane travelling wave, analytical expressions are derived for the emission characteristics, and it is shown that the angular distribution of the radiation intensity changes qualitatively even when the wave intensity is much less than that in the case of the radiation-dominated regime. An important conclusion is drawn that the electrons in a travelling wave tend to synchronised motion under the radiation reaction force. The characteristic features ofmore » the motion of electrons are found in a converging dipole wave, associated with the curvature of the phase front and nonuniformity of the field distribution. The values of the maximum achievable longitudinal momenta of electrons accelerated to the centre, as well as their distribution function are determined. The existence of quasi-periodic trajectories near the focal region of the dipole wave is shown, and the characteristics of the emission of both accelerated and oscillating electrons are analysed. (extreme light fields and their applications)« less

A Statistical Examination of the Effect of EMIC Waves on Relativistic Electron Pitch-Angle Distributions

NASA Astrophysics Data System (ADS)

Bingley, L.; Angelopoulos, V.; Zhang, X. J.; Sibeck, D. G.; Halford, A. J.

2017-12-01

While many advances have been made in the understanding of particle acceleration processes in the radiation belts, many questions regarding the loss processes remain. One such loss process is the resonant interaction between relativistic electrons and Electromagnetic Ion Cyclotron (EMIC) waves. This study examines statistically the association of equatorial pitch-angle distributions of > 1 MeV particles measured on Van Allen Probes and in-situ EMIC wave observations measured on Van Allen Probes and THEMIS during a unique three-month period of line-of-apsides conjunctions between the two missions. We find a large sample of EMIC wave events associated with widening of the particle loss cone. The availability of multiple spacecraft enables the review of the spatial and temporal extent of EMIC waves that result in changes in particle pitch-angle distributions, as well as a quantitative look at background plasma and magnetic field conditions. We compare our results with expectations from diffusion theory. We are thus able to assess more directly than previous studies the role of EMIC waves in particle scattering.

Density functional calculations of multiphonon capture cross sections at defects in semiconductors

NASA Astrophysics Data System (ADS)

Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X.-G.; Pantelides, Sokrates T.

2014-03-01

The theory of electron capture cross sections by multiphonon processes in semiconductors has a long and controversial history. Here we present a comprehensive theory and describe its implementation for realistic calculations. The Born-Oppenheimer and the Frank-Condon approximations are employed. The transition probability of an incoming electron is written as a product of an instantaneous electronic transition in the initial defect configuration and the line shape function (LSF) that describes the multiphonon processes that lead to lattice relaxation. The electronic matrix elements are calculated using the Projector Augmented Wave (PAW) method which yields the true wave functions while still employing a plane-wave basis. The LSF is calculated by employing a Monte Carlo method and the real phonon modes of the defect, calculated using density functional theory in the PAW scheme. Initial results of the capture cross section for a prototype system, namely a triply hydrogenated vacancy in Si are presented. The results are relevant for modeling device degradation by hot electron effects. This work is supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program and by the LDRD program at ORNL.

Wave processes in dusty plasma near the Moon’s surface

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

Morozova, T. I.; Kopnin, S. I.; Popel, S. I., E-mail: popel@iki.rssi.ru

2015-10-15

A plasma—dust system in the near-surface layer on the illuminated side of the Moon is described. The system involves photoelectrons, solar-wind electrons and ions, neutrals, and charged dust grains. Linear and nonlinear waves in the plasma near the Moon’s surface are discussed. It is noticed that the velocity distribution of photoelectrons can be represented as a superposition of two distribution functions characterized by different electron temperatures: lower energy electrons are knocked out of lunar regolith by photons with energies close to the work function of regolith, whereas higher energy electrons are knocked out by photons corresponding to the peak atmore » 10.2 eV in the solar radiation spectrum. The anisotropy of the electron velocity distribution function is distorted due to the solar wind motion with respect to photoelectrons and dust grains, which leads to the development of instability and excitation of high-frequency oscillations with frequencies in the range of Langmuir and electromagnetic waves. In addition, dust acoustic waves can be excited, e.g., near the lunar terminator. Solutions in the form of dust acoustic solitons corresponding to the parameters of the dust—plasma system in the near-surface layer of the illuminated Moon’s surface are found. Ranges of possible Mach numbers and soliton amplitudes are determined.« less

Electron-Impact Cross Sections for Ground State to np Excitations of Sodium and Potassium.

PubMed

Stone, Philip M; Kim, Yong-Ki

2004-01-01

Cross sections for electron impact excitation of atoms are important for modeling of low temperature plasmas and gases. While there are many experimental and theoretical results for excitation to the first excited states, little information is available for excitation to higher states. We present here calculations of excitations from the ground state to the np levels of sodium (n = 3 through 11) and potassium (n = 4 through 12). We also present a calculation for a transition from the excited sodium level 3p to 3d to show the generality of the method. Scaling formulas developed earlier by Kim [Phys. Rev. A 64, 032713 (2001)] for plane-wave Born cross sections are used. These formulas have been shown to be remarkably accurate yet simple to use. We have used a core polarization potential in a Dirac-Fock wave function code to calculate target atom wave functions and a matching form of the dipole transition operator to calculate oscillator strengths and Born cross sections. The scaled Born results here for excitation to the first excited levels are in very good agreement with experimental and other theoretical data, and the results for excitation to the next few levels are in satisfactory agreement with the limited data available. The present results for excitation to the higher levels are believed to be the only data available.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Quantum-mechanical analysis of low-gain free-electron laser oscillators

NASA Astrophysics Data System (ADS)

Fares, H.; Yamada, M.; Chiadroni, E.; Ferrario, M.

2018-05-01

In the previous classical theory of the low-gain free-electron laser (FEL) oscillators, the electron is described as a point-like particle, a delta function in the spatial space. On the other hand, in the previous quantum treatments, the electron is described as a plane wave with a single momentum state, a delta function in the momentum space. In reality, an electron must have statistical uncertainties in the position and momentum domains. Then, the electron is neither a point-like charge nor a plane wave of a single momentum. In this paper, we rephrase the theory of the low-gain FEL where the interacting electron is represented quantum mechanically by a plane wave with a finite spreading length (i.e., a wave packet). Using the concepts of the transformation of reference frames and the statistical quantum mechanics, an expression for the single-pass radiation gain is derived. The spectral broadening of the radiation is expressed in terms of the spreading length of an electron, the relaxation time characterizing the energy spread of electrons, and the interaction time. We introduce a comparison between our results and those obtained in the already known classical analyses where a good agreement between both results is shown. While the correspondence between our results and the classical results are shown, novel insights into the electron dynamics and the interaction mechanism are presented.

Design of a high-bunch-charge 112-MHz superconducting RF photoemission electron source

NASA Astrophysics Data System (ADS)

Xin, T.; Brutus, J. C.; Belomestnykh, Sergey A.; Ben-Zvi, I.; Boulware, C. H.; Grimm, T. L.; Hayes, T.; Litvinenko, Vladimir N.; Mernick, K.; Narayan, G.; Orfin, P.; Pinayev, I.; Rao, T.; Severino, F.; Skaritka, J.; Smith, K.; Than, R.; Tuozzolo, J.; Wang, E.; Xiao, B.; Xie, H.; Zaltsman, A.

2016-09-01

High-bunch-charge photoemission electron-sources operating in a continuous wave (CW) mode are required for many advanced applications of particle accelerators, such as electron coolers for hadron beams, electron-ion colliders, and free-electron lasers. Superconducting RF (SRF) has several advantages over other electron-gun technologies in CW mode as it offers higher acceleration rate and potentially can generate higher bunch charges and average beam currents. A 112 MHz SRF electron photoinjector (gun) was developed at Brookhaven National Laboratory to produce high-brightness and high-bunch-charge bunches for the coherent electron cooling proof-of-principle experiment. The gun utilizes a quarter-wave resonator geometry for assuring beam dynamics and uses high quantum efficiency multi-alkali photocathodes for generating electrons.

Propagation of Electron Acoustic Soliton, Periodic and Shock Waves in Dissipative Plasma with a q-Nonextensive Electron Velocity Distribution

NASA Astrophysics Data System (ADS)

El-Hanbaly, A. M.; El-Shewy, E. K.; Elgarayhi, A.; Kassem, A. I.

2015-11-01

The nonlinear properties of small amplitude electron-acoustic (EA) solitary and shock waves in a homogeneous system of unmagnetized collisionless plasma with nonextensive distribution for hot electrons have been investigated. A reductive perturbation method used to obtain the Kadomstev-Petviashvili-Burgers equation. Bifurcation analysis has been discussed for non-dissipative system in the absence of Burgers term and reveals different classes of the traveling wave solutions. The obtained solutions are related to periodic and soliton waves and their behavior are shown graphically. In the presence of the Burgers term, the EXP-function method is used to solve the Kadomstev-Petviashvili-Burgers equation and the obtained solution is related to shock wave. The obtained results may be helpful in better conception of waves propagation in various space plasma environments as well as in inertial confinement fusion laboratory plasmas.

Electron distribution function in a laser plasma

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

Kalal, M.; Stoll, I.

1983-01-01

An accurate analytic solution of the Vlasov equation in the one-dimensional case is given for plasma electrons in the potential electric field of a monochromatic high-frequency wave of arbitrary amplitude and spatial modulation allowing for a self-consistent field. The phase velocity of the plasma waves is assumed to be appreciably higher than the electron thermal velocity (the case of nonresonant diffusion).

Location of EMIC Wave Events Relative to the Plasmapause: Van Allen Probes Observations

NASA Astrophysics Data System (ADS)

Tetrick, S.; Engebretson, M. J.; Posch, J. L.; Kletzing, C.; Smith, C. W.; Wygant, J. R.; Gkioulidou, M.; Reeves, G. D.; Fennell, J. F.

2015-12-01

Many early theoretical studies of electromagnetic ion cyclotron (EMIC) waves generated in Earth's magnetosphere predicted that the equatorial plasmapause (PP) would be a preferred location for their generation. However, several large statistical studies in the past two decades, most notably Fraser and Nguyen [2001], have provided little support for this location. In this study we present a survey of the most intense EMIC waves observed by the EMFISIS fluxgate magnetometer on the Van Allen Probes-A spacecraft (with apogee at 5.9 RE) from its launch through the end of 2014, and have compared their location with simultaneous electron density data obtained by the EFW electric field instrument and ring current ion flux data obtained by the HOPE and RBSPICE instruments. We show distributions of these waves as a function of distance inside or outside the PP as a function of local time sector, frequency band (H+, He+, or both), and timing relative to magnetic storms and substorms. Most EMIC waves in this data set occurred within 1 RE of the PP in all local time sectors, but very few were limited to ± 0.1 RE, and most of these occurred in the 06-12 MLT sector during non-storm conditions. The majority of storm main phase waves in the dusk sector occurred inside the PP. He+ band waves dominated at most local times inside the PP, and H+ band waves were never observed there. Although the presence of elevated fluxes of ring current protons was common to all events, the configuration of lower energy ion populations varied as a function of geomagnetic activity and storm phase.

Electron beam interaction with space plasmas.

NASA Astrophysics Data System (ADS)

Krafft, C.; Bolokitin, A. S.

1999-12-01

Active space experiments involving the controlled injection of electron beams and the formation of artificially generated currents can provide in many cases a calibration of natural phenomena connected with the dynamic interaction of charged particles with fields. They have a long history beginning from the launches of small rockets with electron guns in order to map magnetic fields lines in the Earth's magnetosphere or to excite artificial auroras. Moreover, natural beams of charged particles exist in many space and astrophysical plasmas and were identified in situ by several satellites; a few examples are beams connected with solar bursts, planetary foreshocks or suprathermal fluxes traveling in planetary magnetospheres. Many experimental and theoretical works have been performed in order to interpret or plan space experiments involving beam injection as well as to understand the physics of wave-particle interaction, as wave radiation, beam dynamics and background plasma modification.

Simulation-Based Approach to Determining Electron Transfer Rates Using Square-Wave Voltammetry.

PubMed

Dauphin-Ducharme, Philippe; Arroyo-Currás, Netzahualcóyotl; Kurnik, Martin; Ortega, Gabriel; Li, Hui; Plaxco, Kevin W

2017-05-09

The efficiency with which square-wave voltammetry differentiates faradic and charging currents makes it a particularly sensitive electroanalytical approach, as evidenced by its ability to measure nanomolar or even picomolar concentrations of electroactive analytes. Because of the relative complexity of the potential sweep it uses, however, the extraction of detailed kinetic and mechanistic information from square-wave data remains challenging. In response, we demonstrate here a numerical approach by which square-wave data can be used to determine electron transfer rates. Specifically, we have developed a numerical approach in which we model the height and the shape of voltammograms collected over a range of square-wave frequencies and amplitudes to simulated voltammograms as functions of the heterogeneous rate constant and the electron transfer coefficient. As validation of the approach, we have used it to determine electron transfer kinetics in both freely diffusing and diffusionless surface-tethered species, obtaining electron transfer kinetics in all cases in good agreement with values derived using non-square-wave methods.

Quasi-linear analysis of the extraordinary electron wave destabilized by runaway electrons

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

Pokol, G. I.; Kómár, A.; Budai, A.

2014-10-15

Runaway electrons with strongly anisotropic distributions present in post-disruption tokamak plasmas can destabilize the extraordinary electron (EXEL) wave. The present work investigates the dynamics of the quasi-linear evolution of the EXEL instability for a range of different plasma parameters using a model runaway distribution function valid for highly relativistic runaway electron beams produced primarily by the avalanche process. Simulations show a rapid pitch-angle scattering of the runaway electrons in the high energy tail on the 100–1000 μs time scale. Due to the wave-particle interaction, a modification to the synchrotron radiation spectrum emitted by the runaway electron population is foreseen, exposing amore » possible experimental detection method for such an interaction.« less

Graphene-induced band gap renormalization in polythiophene: a many-body perturbation study

NASA Astrophysics Data System (ADS)

Marsusi, F.; Fedorov, I. A.; Gerivani, S.

2018-01-01

Density functional theory and many-body perturbation theory at the G0W0 level are employed to study the electronic properties of polythiophene (PT) adsorbed on the graphene surface. Analysis of the charge density difference shows that substrate-adsorbate interaction leads to a strong physisorption and interfacial electric dipole moment formation. The electrostatic potential displays a  -0.19 eV shift in the graphene work function from its initial value of 4.53 eV, as the result of the interaction. The LDA band gap of the polymer does not show any change. However, the band structure exhibits weak orbital hybridizations resulting from slight overlapping between the polymer and graphene states wave functions. The interfacial polarization effects on the band gap and levels alignment are investigated at the G0W0 level and show a notable reduction of PT band gap compared to that of the isolated chain.

Plasma physics and related challenges of millimeter-wave-to-terahertz and high power microwave generationa)

NASA Astrophysics Data System (ADS)

Booske, John H.

2008-05-01

Homeland security and military defense technology considerations have stimulated intense interest in mobile, high power sources of millimeter-wave (mmw) to terahertz (THz) regime electromagnetic radiation, from 0.1 to 10THz. While vacuum electronic sources are a natural choice for high power, the challenges have yet to be completely met for applications including noninvasive sensing of concealed weapons and dangerous agents, high-data-rate communications, high resolution radar, next generation acceleration drivers, and analysis of fluids and condensed matter. The compact size requirements for many of these high frequency sources require miniscule, microfabricated slow wave circuits. This necessitates electron beams with tiny transverse dimensions and potentially very high current densities for adequate gain. Thus, an emerging family of microfabricated, vacuum electronic devices share many of the same plasma physics challenges that are currently confronting "classic" high power microwave (HPM) generators including long-life bright electron beam sources, intense beam transport, parasitic mode excitation, energetic electron interaction with surfaces, and rf air breakdown at output windows. The contemporary plasma physics and other related issues of compact, high power mmw-to-THz sources are compared and contrasted to those of HPM generation, and future research challenges and opportunities are discussed.

Langmuir waveforms at interplanetary shocks: STEREO statistical analysis

NASA Astrophysics Data System (ADS)

Briand, C.

2016-12-01

Wave-particle interactions and particle acceleration are the two main processes allowing energy dissipation at non collisional shocks. Ion acceleration has been deeply studied for many years, also for their central role in the shock front reformation. Electron dynamics is also important in the shock dynamics through the instabilities they can generate which may impact the ion dynamics.Particle measurements can be efficiently completed by wave measurements to determine the characteristics of the electron beams and study the turbulence of the medium. Electric waveforms obtained from the S/WAVES instrument of the STEREO mission between 2007 to 2014 are analyzed. Thus, clear signature of Langmuir waves are observed on 41 interplanetary shocks. These data enable a statistical analysis and to deduce some characteristics of the electron dynamics on different shocks sources (SIR or ICME) and types (quasi-perpendicular or quasi-parallel). The conversion process between electrostatic to electromagnetic waves has also been tested in several cases.

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

Time-resolved spectroscopy at surfaces and adsorbate dynamics: Insights from a model-system approach

NASA Astrophysics Data System (ADS)

Boström, Emil; Mikkelsen, Anders; Verdozzi, Claudio

2016-05-01

We introduce a model description of femtosecond laser induced desorption at surfaces. The substrate part of the system is taken into account as a (possibly semi-infinite) linear chain. Here, being especially interested in the early stages of dissociation, we consider a finite-size implementation of the model (i.e., a finite substrate), for which an exact numerical solution is possible. By time-evolving the many-body wave function, and also using results from a time-dependent density functional theory description for electron-nuclear systems, we analyze the competition between several surface-response mechanisms and electronic correlations in the transient and longer time dynamics under the influence of dipole-coupled fields. Our model allows us to explore how coherent multiple-pulse protocols can impact desorption in a variety of prototypical experiments.

Direct Calculation of the Scattering Amplitude Without Partial Wave Decomposition. III; Inclusion of Correlation Effects

NASA Technical Reports Server (NTRS)

Shertzer, Janine; Temkin, Aaron

2007-01-01

In the first two papers in this series, we developed a method for studying electron-hydrogen scattering that does not use partial wave analysis. We constructed an ansatz for the wave function in both the static and static exchange approximations and calculated the full scattering amplitude. Here we go beyond the static exchange approximation, and include correlation in the wave function via a modified polarized orbital. This correlation function provides a significant improvement over the static exchange approximation: the resultant elastic scattering amplitudes are in very good agreement with fully converged partial wave calculations for electron-hydrogen scattering. A fully variational modification of this approach is discussed in the conclusion of the article Popular summary of Direct calculation of the scattering amplitude without partial wave expansion. III ....." by J. Shertzer and A. Temkin. In this paper we continue the development of In this paper we continue the development of a new approach to the way in which researchers have traditionally used to calculate the scattering cross section of (low-energy) electrons from atoms. The basic mathematical problem is to solve the Schroedinger Equation (SE) corresponding the above physical process. Traditionally it was always the case that the SE was reduced to a sequence of one-dimensional (ordinary) differential equations - called partial waves which were solved and from the solutions "phase shifts" were extracted, from which the scattering cross section was calculated.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

The Stark Effect on the Wave Function of Tritium in Relativistic Condition

NASA Astrophysics Data System (ADS)

Supriadi, B.; Prastowo, S. H. B.; Bahri, S.; Ridlo, Z. R.; Prihandono, T.

2018-03-01

Tritium Atom is one of the isotopes of Hydrogen that has two Neutrons in the nucleus and an electron that surrounds the nucleus. The Stark Effect is an effect of a shift or polarization of the atomic spectrum caused by the external electrostatic field. The interaction between the electrons and the external electric field can be reviewed using an approximation method of perturbation theory. The perturbation theory used is a time Independent non-degenerate perturbation and reviewed to second order to obtain correction of Tritium Atomic wave function. The condition that used in the system is a relativistic condition by reviewing the movement of electrons within the Atom. The effects of relativity also affect the correction of the wave function of Atom Tritium in the ground state. Tritium is radioactive material that is still relatively safe, and one of the applications of Tritium Atom is on the battery of betavoltaics (Nano Tritium Battery).

Standing Helicon Wave Induced by a Rapidly Bent Magnetic Field in Plasmas.

PubMed

Takahashi, Kazunori; Takayama, Sho; Komuro, Atsushi; Ando, Akira

2016-04-01

An electron energy probability function and a rf magnetic field are measured in a rf hydrogen helicon source, where axial and transverse static magnetic fields are applied to the source by solenoids and to the diffusion chamber by filter magnets, respectively. It is demonstrated that the helicon wave is reflected by the rapidly bent magnetic field and the resultant standing wave heats the electrons between the source and the magnetic filter, while the electron cooling effect by the magnetic filter is maintained. It is interpreted that the standing wave is generated by the presence of a spatially localized change of a refractive index.

Standing Helicon Wave Induced by a Rapidly Bent Magnetic Field in Plasmas

NASA Astrophysics Data System (ADS)

Takahashi, Kazunori; Takayama, Sho; Komuro, Atsushi; Ando, Akira

2016-04-01

An electron energy probability function and a rf magnetic field are measured in a rf hydrogen helicon source, where axial and transverse static magnetic fields are applied to the source by solenoids and to the diffusion chamber by filter magnets, respectively. It is demonstrated that the helicon wave is reflected by the rapidly bent magnetic field and the resultant standing wave heats the electrons between the source and the magnetic filter, while the electron cooling effect by the magnetic filter is maintained. It is interpreted that the standing wave is generated by the presence of a spatially localized change of a refractive index.

Variation in Differential and Total Cross Sections Due to Different Radial Wave Functions

ERIC Educational Resources Information Center

Williamson, W., Jr.; Greene, T.

1976-01-01

Three sets of analytical wave functions are used to calculate the Na (3s---3p) transition differential and total electron excitation cross sections by Born approximations. Results show expected large variations in values. (Author/CP)

Free iterative-complement-interaction calculations of the hydrogen molecule

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

Kurokawa, Yusaku; Nakashima, Hiroyuki; Nakatsuji, Hiroshi

2005-12-15

The free iterative-complement-interaction (ICI) method based on the scaled Schroedinger equation proposed previously has been applied to the calculations of very accurate wave functions of the hydrogen molecule in an analytical expansion form. All the variables were determined with the variational principle by calculating the necessary integrals analytically. The initial wave function and the scaling function were changes to see the effects on the convergence speed of the ICI calculations. The free ICI wave functions that were generated automatically were different from the existing wave functions, and this difference was shown to be physically important. The best wave function reportedmore » in this paper seems to be the best worldwide in the literature from the variational point of view. The quality of the wave function was examined by calculating the nuclear and electron cusps.« less

First results from the Magnetospheric Multiscale mission

NASA Astrophysics Data System (ADS)

Lavraud, B.

2017-12-01

Since its launch in March 2015, NASA's Magnetospheric Multiscale mission (MMS) provides a wealth of unprecedented high resolution measurements of space plasma properties and dynamics in the near-Earth environment. MMS was designed in the first place to study the fundamental process of collision-less magnetic reconnection. The two first results reviewed here pertain to this topic and highlight how the extremely high resolution MMS data (electrons, in particular, with full three dimensional measurements at 30 ms in burst mode) have permitted to tackle electron dynamics in unprecedented details. The first result demonstrates how electrons become demagnetized and scattered near the magnetic reconnection X line as a result of increased magnetic field curvature, together with a decrease in its magnitude. The second result demonstrates that electrons form crescent-shaped, agyrotropic distribution functions very near the X line, suggestive of the existence of a perpendicular current aligned with the local electric field and consistent with the energy conversion expected in magnetic reconnection (such that J\\cdot E > 0). Aside from magnetic reconnection, we show how MMS contributes to topics such as wave properties and their interaction with particles. Thanks again to extremely high resolution measurements, the lossless and periodical energy exchange between wave electromagnetic fields and particles, as expected in the case of kinetic Alfvén waves, was confirmed. Although not discussed, MMS has the potential to solve many other outstanding issues in collision-less plasma physics, for example regarding shock or turbulence acceleration, with obvious broader impacts in astrophysics in general.

Using AORSA to simulate helicon waves in DIII-D

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

Lau, C., E-mail: lauch@ornl.gov; Blazevski, D.; Green, D. L.

2015-12-10

Recent efforts have shown that helicon waves (fast waves at > 20ω{sub ci}) may be an attractive option for driving efficient off-axis current drive during non-inductive tokamak operation for DIII-D, ITER and DEMO. For DIII-D scenarios, the ray tracing code, GENRAY, has been extensively used to study helicon current drive efficiency and location as a function of many plasma parameters. The full wave code, AORSA, which is applicable to arbitrary Larmor radius and can resolve arbitrary ion cyclotron harmonic order, has been recently used to validate the ray tracing technique at these high cyclotron harmonics. If the SOL is ignored,more » it will be shown that the GENRAY and AORSA calculated current drive profiles are comparable for the envisioned high beta advanced scenarios for DIII-D, where there is high single pass absorption due to electron Landau damping and minimal ion damping. AORSA is also been used to estimate possible SOL effects on helicon current drive coupling and SOL absorption due to collisional and slow wave effects.« less

Using AORSA to simulate helicon waves in DIII-D

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

Lau, Cornwall H; Jaeger, E. F.; Bertelli, Nicola

2015-01-01

Recent efforts have shown that helicon waves (fast waves at >20 omega(ci)) may be an attractive option for driving efficient off-axis current drive during non-inductive tokamak operation for DIII-D, ITER and DEMO. For DIII-D scenarios, the ray tracing code, GENRAY, has been extensively used to study helicon current drive efficiency and location as a function of many plasma parameters. The full wave code, AORSA, which is applicable to arbitrary Larmor radius and can resolve arbitrary ion cyclotron harmonic order, has been recently used to validate the ray tracing technique at these high cyclotron harmonics. If the SOL is ignored, itmore » will be shown that the GENRAY and AORSA calculated current drive profiles are comparable for the envisioned high beta advanced scenarios for DIII-D, where there is high single pass absorption due to electron Landau damping and minimal ion damping. AORSA is also been used to estimate possible SOL effects on helicon current drive coupling and SOL absorption due to collisional and slow wave effects.« less

Model of electron lifetimes inside the plasmasphere calculated using a CRRES derived hiss wave amplitude model

NASA Astrophysics Data System (ADS)

Orlova, Ksenia; Spasojevic, Maria; Shprits, Yuri

Particle populations in the inner magnetosphere can change by orders of magnitude on very short time scales. For the last decade observations and theoretical computations showed that resonant interaction of electrons with various plasma waves plays an important role in acceleration and loss mechanisms. Using data from the CRRES plasma wave experiment, we develop quadratic fits to the mean of the wave amplitude squared for plasmaspheric hiss as a function of geomagnetic activity (Kp) and magnetic latitude (lambda) for the dayside (6

Anomalous X-Ray yields under surface wave resonance during reflection high energy electron diffraction and adatom site determination

PubMed

Yamanaka; Ino

2000-05-08

In L x-ray emissions from a Si(111)-sqrt[3]xsqrt[3]-In surface induced by electron beam irradiation were measured as functions of the incident glancing angle. Under surface wave resonance conditions, anomalous x-ray intensities were clearly observed. Using dynamical calculations, these intensities are well explained as changes in density of the electron wave field at adatom positions. From these intensities, the adatom site was analyzed, and it was found that the T4 model is better than the H3 model.

Electron Bulk Acceleration and Thermalization at Earth's Quasiperpendicular Bow Shock.

PubMed

Chen, L-J; Wang, S; Wilson, L B; Schwartz, S; Bessho, N; Moore, T; Gershman, D; Giles, B; Malaspina, D; Wilder, F D; Ergun, R E; Hesse, M; Lai, H; Russell, C; Strangeway, R; Torbert, R B; F-Vinas, A; Burch, J; Lee, S; Pollock, C; Dorelli, J; Paterson, W; Ahmadi, N; Goodrich, K; Lavraud, B; Le Contel, O; Khotyaintsev, Yu V; Lindqvist, P-A; Boardsen, S; Wei, H; Le, A; Avanov, L

2018-06-01

Electron heating at Earth's quasiperpendicular bow shock has been surmised to be due to the combined effects of a quasistatic electric potential and scattering through wave-particle interaction. Here we report the observation of electron distribution functions indicating a new electron heating process occurring at the leading edge of the shock front. Incident solar wind electrons are accelerated parallel to the magnetic field toward downstream, reaching an electron-ion relative drift speed exceeding the electron thermal speed. The bulk acceleration is associated with an electric field pulse embedded in a whistler-mode wave. The high electron-ion relative drift is relaxed primarily through a nonlinear current-driven instability. The relaxed distributions contain a beam traveling toward the shock as a remnant of the accelerated electrons. Similar distribution functions prevail throughout the shock transition layer, suggesting that the observed acceleration and thermalization is essential to the cross-shock electron heating.

Electron Bulk Acceleration and Thermalization at Earth's Quasiperpendicular Bow Shock

NASA Astrophysics Data System (ADS)

Chen, L.-J.; Wang, S.; Wilson, L. B.; Schwartz, S.; Bessho, N.; Moore, T.; Gershman, D.; Giles, B.; Malaspina, D.; Wilder, F. D.; Ergun, R. E.; Hesse, M.; Lai, H.; Russell, C.; Strangeway, R.; Torbert, R. B.; F.-Vinas, A.; Burch, J.; Lee, S.; Pollock, C.; Dorelli, J.; Paterson, W.; Ahmadi, N.; Goodrich, K.; Lavraud, B.; Le Contel, O.; Khotyaintsev, Yu. V.; Lindqvist, P.-A.; Boardsen, S.; Wei, H.; Le, A.; Avanov, L.

2018-06-01

Electron heating at Earth's quasiperpendicular bow shock has been surmised to be due to the combined effects of a quasistatic electric potential and scattering through wave-particle interaction. Here we report the observation of electron distribution functions indicating a new electron heating process occurring at the leading edge of the shock front. Incident solar wind electrons are accelerated parallel to the magnetic field toward downstream, reaching an electron-ion relative drift speed exceeding the electron thermal speed. The bulk acceleration is associated with an electric field pulse embedded in a whistler-mode wave. The high electron-ion relative drift is relaxed primarily through a nonlinear current-driven instability. The relaxed distributions contain a beam traveling toward the shock as a remnant of the accelerated electrons. Similar distribution functions prevail throughout the shock transition layer, suggesting that the observed acceleration and thermalization is essential to the cross-shock electron heating.

Electron bulk acceleration and thermalization at Earth's quasi-perpendicular bow shock

NASA Astrophysics Data System (ADS)

Chen, L.-J.; Wang, S.; Wilson, L. B., III; Schwartz, S. J.; Bessho, N.; Moore, T. E.; Gershman, D. J.; Giles, B. L.; Malaspina, D. M.; Wilder, F. D.; Ergun, R. E.; Hesse, M.; Lai, H.; Russell, C. T.; Strangeway, R. J.; Torbert, R. B.; Vinas, A. F.-; Burch, J. L.; Lee, S.; Pollock, C.; Dorelli, J.; Paterson, W. R.; Ahmadi, N.; Goodrich, K. A.; Lavraud, B.; Le Contel, O.; Khotyaintsev, Yu. V.; Lindqvist, P.-A.; Boardsen, S.; Wei, H.; Le, A.; Avanov, L. A.

2018-05-01

Electron heating at Earth's quasiperpendicular bow shock has been surmised to be due to the combined effects of a quasistatic electric potential and scattering through wave-particle interaction. Here we report the observation of electron distribution functions indicating a new electron heating process occurring at the leading edge of the shock front. Incident solar wind electrons are accelerated parallel to the magnetic field toward downstream, reaching an electron-ion relative drift speed exceeding the electron thermal speed. The bulk acceleration is associated with an electric field pulse embedded in a whistler-mode wave. The high electron-ion relative drift is relaxed primarily through a nonlinear current-driven instability. The relaxed distributions contain a beam traveling toward the shock as a remnant of the accelerated electrons. Similar distribution functions prevail throughout the shock transition layer, suggesting that the observed acceleration and thermalization is essential to the cross-shock electron heating.

Electron impact excitation of highly charged sodium-like ions

NASA Technical Reports Server (NTRS)

Blaha, M.; Davis, J.

1978-01-01

Optical transition probabilities and electron collision strengths for Ca X, Fe XVI, Zn XX, Kr XXVI and Mo XXXII are calculated for transitions between n equal to 3 and n equal to 4 levels. The calculations neglect relativistic effects on the radial functions. A semi-empirical approach provides wave functions of the excited states; a distorted wave function without exchange is employed to obtain the excitation cross sections. The density dependence of the relative intensities of certain emission lines in the sodium isoelectronic sequence is also discussed.

Survey of upper band chorus and ECH waves: Implications for the diffuse aurora

NASA Astrophysics Data System (ADS)

Meredith, Nigel; Horne, Richard; Thorne, Richard; Anderson, Roger

2010-05-01

The origin of the diffuse aurora has been a source of controversy for many years. More recently the question has taken a new significance in view of the associated changes in atmospheric chemistry which may affect the middle atmosphere. Here we use CRRES data to assess the importance of upper band chorus and electron cyclotron harmonic (ECH) waves in the production of the diffuse aurora. Both wave modes increase with increasing geomagnetic activity, suggesting they are related to periods of enhanced convection and/or substorm activity. They are confined to the near-equatorial region which excludes the pre-noon sector from the wave survey. During active conditions intense ECH waves and upper band chorus, with amplitudes exceeding 1 mVm-1, are observed in the region 4 < L < 7 from 2100 to 0600 MLT approximately 20% and 6% of the time respectively. This suggests that both wave modes can put electrons on strong diffusion, but only during active conditions and not at all local times. Scattering rates fall below the strong diffusion limit at other times when the wave amplitudes are weaker. Fluxes of low energy electrons (100 eV < E < 30 keV) also increase with increasing geomagnetic activity in approximately the same region of geospace as the waves, suggesting that these electrons are responsible for the generation of the waves. The patterns of the upper band chorus, ECH waves and low energy electrons are similar to the global morphology of the diffuse aurora, suggesting that both wave modes play significant roles in the production of the diffuse aurora.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

NASA Astrophysics Data System (ADS)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach.

PubMed

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-20

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 r_{s} or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion

PubMed Central

Schmidt, Michael W.; Ivanic, Joseph; Ruedenberg, Klaus

2014-01-01

An analysis based on the variation principle shows that in the molecules H2+, H2, B2, C2, N2, O2, F2, covalent bonding is driven by the attenuation of the kinetic energy that results from the delocalization of the electronic wave function. For molecular geometries around the equilibrium distance, two features of the wave function contribute to this delocalization: (i) Superposition of atomic orbitals extends the electronic wave function from one atom to two or more atoms; (ii) intra-atomic contraction of the atomic orbitals further increases the inter-atomic delocalization. The inter-atomic kinetic energy lowering that (perhaps counter-intuitively) is a consequence of the intra-atomic contractions drives these contractions (which per se would increase the energy). Since the contractions necessarily encompass both, the intra-atomic kinetic and potential energy changes (which add to a positive total), the fact that the intra-atomic potential energy change renders the total potential binding energy negative does not alter the fact that it is the kinetic delocalization energy that drives the bond formation. PMID:24880263

Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion.

PubMed

Schmidt, Michael W; Ivanic, Joseph; Ruedenberg, Klaus

2014-05-28

An analysis based on the variation principle shows that in the molecules H2 (+), H2, B2, C2, N2, O2, F2, covalent bonding is driven by the attenuation of the kinetic energy that results from the delocalization of the electronic wave function. For molecular geometries around the equilibrium distance, two features of the wave function contribute to this delocalization: (i) Superposition of atomic orbitals extends the electronic wave function from one atom to two or more atoms; (ii) intra-atomic contraction of the atomic orbitals further increases the inter-atomic delocalization. The inter-atomic kinetic energy lowering that (perhaps counter-intuitively) is a consequence of the intra-atomic contractions drives these contractions (which per se would increase the energy). Since the contractions necessarily encompass both, the intra-atomic kinetic and potential energy changes (which add to a positive total), the fact that the intra-atomic potential energy change renders the total potential binding energy negative does not alter the fact that it is the kinetic delocalization energy that drives the bond formation.

Nonlinear VLF Wave Physics in the Radiation Belts

NASA Astrophysics Data System (ADS)

Crabtree, C. E.; Tejero, E. M.; Ganguli, G.; Mithaiwala, M.; Rudakov, L.; Hospodarsky, G. B.; Kletzing, C.

2014-12-01

Electromagnetic VLF waves, such as whistler mode waves, both control the lifetime of trapped electrons in the radiation belts by pitch-angle scattering and are responsible for the energization of electrons during storms. Traditional approaches to understanding the influence of waves on trapped electrons have assumed that the wave characteristics (frequency spectrum, wave-normal angle distribution, etc.) were both stationary in time and amplitude independent from event to event. In situ data from modern satellite missions, such as the Van Allen probes, are showing that this assumption may not be justified. In addition, recent theoretical results [Crabtree et al. 2012] show that the threshold for nonlinear wave scattering can often be met by naturally occurring VLF waves in the magnetosphere, with wave magnetic fields of the order of 50-100 pT inside the plasmapause. Nonlinear wave scattering (Nonlinear Landau Damping) is an amplitude dependent mechanism that can strongly alter VLF wave propagation [Ganguli et al. 2010], primarily by altering the direction of propagation. Laboratory results have confirmed the dramatic change in propagation direction when the pump wave has sufficient amplitude to exceed the nonlinear threshold [Tejero et al. 2014]. Nonlinear scattering can alter the macroscopic dynamics of waves in the radiation belts leading to the formation of a long-lasting wave-cavity [Crabtree et al. 2012] and, when amplification is present, a multi-pass amplifier [Ganguli et al., 2012]. Such nonlinear wave effects can dramatically reduce electron lifetimes. Nonlinear wave dynamics such as these occur when there are more than one wave present, such a condition necessarily violates the assumption of traditional wave-normal analysis [Santolik et al., 2003] which rely on the plane wave assumption. To investigate nonlinear wave dynamics using modern in situ data we apply the maximum entropy method [Skilling and Bryan, 1984] to solve for the wave distribution function [Storey and Lefeuvre, 1979] to yield the power distribution as a function of wave-normal angle and local azimuthal angle. We have validated this technique in the NRL space chamber and applied this methodology to Van Allen probe data to demonstrate that traditional wave-normal analaysis can give misleading results when multiple waves are present.

Calculation of total electron excitation cross-sections and partial electron ionization cross-sections for the elements. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Green, T. J.

1973-01-01

Computer programs were used to calculate the total electron excitation cross-section for atoms and the partial ionization cross-section. The approximations to the scattering amplitude used are as follows: (1) Born, Bethe, and Modified Bethe for non-exchange excitation; (2) Ochkur for exchange excitation; and (3) Coulomb-Born of non-exchange ionization. The amplitudes are related to the differential cross-sections which are integrated to give the total excitation (or partial ionization) cross-section for the collision. The atomic wave functions used are Hartree-Fock-Slater functions for bound states and the coulomb wave function for the continuum. The programs are presented and the results are examined.

Karpman-Washimi magnetization with electron-exchange effects in quantum plasmas

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

Hong, Woo-Pyo; Jamil, M.; Rasheed, A.

2015-07-15

The influence of quantum electron-exchange on the Karpman-Washimi ponderomotive magnetization is investigated in quantum plasmas. The ponderomotive magnetization and the total radiation power due to the non-stationary Karpman-Washimi interaction related to the time-varying field intensity are obtained as functions of the de Broglie wave length, Debye length, and electron-exchange parameter. The result shows that the electron-exchange effect enhances the cyclotron frequency due to the ponderomotive interactions in quantum plasmas. It is also shown that the electron-exchange effect on the Karpman-Washimi magnetization increases with increasing wave number. In addition, the Karpman-Washimi magnetization and the total radiation power increase with an increasemore » in the ratio of the Debye length to the de Broglie wave length. In streaming quantum plasmas, it is shown that the electron-exchange effect enhances the ponderomotive magnetization below the resonant wave number and, however, suppresses the ponderomotive magnetization above the resonant wave number. The variation of the Karpman-Washimi magnetization and the radiation power due to the variation of the electron-exchange effect and plasma parameters is also discussed.« less

Dynamics of Coupled Electron-Boson Systems with the Multiple Davydov D1 Ansatz and the Generalized Coherent State.

PubMed

Chen, Lipeng; Borrelli, Raffaele; Zhao, Yang

2017-11-22

The dynamics of a coupled electron-boson system is investigated by employing a multitude of the Davydov D 1 trial states, also known as the multi-D 1 Ansatz, and a second trial state based on a superposition of the time-dependent generalized coherent state (GCS Ansatz). The two Ansätze are applied to study population dynamics in the spin-boson model and the Holstein molecular crystal model, and a detailed comparison with numerically exact results obtained by the (multilayer) multiconfiguration time-dependent Hartree method and the hierarchy equations of motion approach is drawn. It is found that the two methodologies proposed here have significantly improved over that with the single D 1 Ansatz, yielding quantitatively accurate results even in the critical cases of large energy biases and large transfer integrals. The two methodologies provide new effective tools for accurate, efficient simulation of many-body quantum dynamics thanks to a relatively small number of parameters which characterize the electron-nuclear wave functions. The wave-function-based approaches are capable of tracking explicitly detailed bosonic dynamics, which is absent by construct in approaches based on the reduced density matrix. The efficiency and flexibility of our methods are also advantages as compared with numerically exact approaches such as QUAPI and HEOM, especially at low temperatures and in the strong coupling regime.

Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model.

PubMed

Chilkuri, Vijay Gopal; DeBeer, Serena; Neese, Frank

2017-09-05

Iron-sulfur (FeS) proteins are universally found in nature with actives sites ranging in complexity from simple monomers to multinuclear sites from two up to eight iron atoms. These sites include mononuclear (rubredoxins), dinuclear (ferredoxins and Rieske proteins), trinuclear (e.g., hydrogenases), and tetranuclear (various ferredoxins and high-potential iron-sulfur proteins). The electronic structure of the higher-nuclearity clusters is inherently extremely complex. Hence, it is reasonable to take a bottom-up approach in which clusters of increasing nuclearity are analyzed in terms of the properties of their lower nuclearity constituents. In the present study, the first step is taken by an in-depth analysis of mononuclear FeS systems. Two different FeS molecules with phenylthiolate and methylthiolate as ligands are studied in their oxidized and reduced forms using modern wave function-based ab initio methods. The ab initio electronic spectra and wave function are presented and analyzed in detail. The very intricate electronic structure-geometry relationship in these systems is analyzed using ab initio ligand field theory (AILFT) in conjunction with the angular overlap model (AOM) parametrization scheme. The simple AOM model is used to explain the effect of geometric variations on the electronic structure. Through a comparison of the ab initio computed UV-vis absorption spectra and the available experimental spectra, the low-energy part of the many-particle spectrum is carefully analyzed. We show ab initio calculated magnetic circular dichroism spectra and present a comparison with the experimental spectrum. Finally, AILFT parameters and the ab initio spectra are compared with those obtained experimentally to understand the effect of the increased covalency of the thiolate ligands on the electronic structure of FeS monomers.

Chaotic Motion of Relativistic Electrons Driven by Whistler Waves

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Telnikhin, A. A.; Kronberg, Tatiana K.

2007-01-01

Canonical equations governing an electron motion in electromagnetic field of the whistler mode waves propagating along the direction of an ambient magnetic field are derived. The physical processes on which the equations of motion are based .are identified. It is shown that relativistic electrons interacting with these fields demonstrate chaotic motion, which is accompanied by the particle stochastic heating and significant pitch angle diffusion. Evolution of distribution functions is described by the Fokker-Planck-Kolmogorov equations. It is shown that the whistler mode waves could provide a viable mechanism for stochastic energization of electrons with energies up to 50 MeV in the Jovian magnetosphere.

Engineered Heterostructures of 6.1 A III-V Semiconductors for Advanced Electronic and Optoelectronic Applications

DTIC Science & Technology

1999-01-01

sensitive infrared detectors and mid- infrared semiconductor lasers. In this paper, we describe the ongoing work at the Naval Research Laboratory to develop...enormous flexibility in designing novel electronic and optical devices. Specifically, long-wave infrared (IR) detectors ,1 mid-wave IR lasers,2 high...frequency field effect transistors3 (FETs) and resonant interband tunneling diodes4 (RITDs) have been demonstrated. However, many of these applications

Application of P-wave Hybrid Theory to the Scattering of Electrons from He+ and Resonances in He and H ion

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2012-01-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Phys. Rev. A 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both short-range and long-range correlations are included in the Schroedinger equation at the same time, by using a combination of a modified method of polarized orbitals and the optical potential formalism. The short-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220- term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have been calculated and compared with the results obtained using the Feshbach projection operator formalism [Phys. Rev. A, 11, 2018 (1975)]. 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, bound states and the continuum in which these resonance are embedded.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

Upper-hybrid wave-driven Alfvenic turbulence in magnetized dusty plasmas

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

Misra, A. P.; Banerjee, S.

The nonlinear dynamics of coupled electrostatic upper-hybrid (UH) and Alfven waves (AWs) is revisited in a magnetized electron-ion plasma with charged dust impurities. A pair of nonlinear equations that describe the interaction of UH wave envelopes (including the relativistic electron mass increase) and the density as well as the compressional magnetic field perturbations associated with the AWs are solved numerically to show that many coherent solitary patterns can be excited and saturated due to modulational instability of unstable UH waves. The evolution of these solitary patterns is also shown to appear in the states of spatiotemporal coherence, temporal as wellmore » as spatiotemporal chaos, due to collision and fusion among the patterns in stochastic motion. Furthermore, these spatiotemporal features are demonstrated by the analysis of wavelet power spectra. It is found that a redistribution of wave energy takes place to higher harmonic modes with small wavelengths, which, in turn, results in the onset of Alfvenic turbulence in dusty magnetoplasmas. Such a scenario can occur in the vicinity of Saturn's magnetosphere as many electrostatic solitary structures have been observed there by the Cassini spacecraft.« less

Electromagnetic cyclotron-loss-cone instability associated with weakly relativistic electrons

NASA Technical Reports Server (NTRS)

Wong, H. K.; Wu, C. S.; Ke, F. J.; Schneider, R. S.; Ziebell, L. F.

1982-01-01

The amplification of fast extraordinary mode waves at frequencies very close to the electron cyclotron frequency, due to the presence of a population of energetic electrons with a loss-cone type distribution, is studied. Low-energy background electrons are included in the analysis. Two types of loss-cone distribution functions are considered, and it is found that the maximum growth rates for both distribution functions are of the same order of magnitude. When the thermal effects of the energetic electrons are included in the dispersion equation, the real frequencies of the waves are lower than those obtained by using the cold plasma approximation. This effect tends to enhance the growth rate. An idealized case including a parallel electric field such that the distribution function of the trapped energetic electrons is modified is also considered. It is assumed that the parallel electric field can remove the low-energy background electrons away from the source region of radiation. Both these effects increase the growth rate.

Current drive with combined electron cyclotron wave and high harmonic fast wave in tokamak plasmas

NASA Astrophysics Data System (ADS)

Li, J. C.; Gong, X. Y.; Dong, J. Q.; Wang, J.; Zhang, N.; Zheng, P. W.; Yin, C. Y.

2016-12-01

The current driven by combined electron cyclotron wave (ECW) and high harmonic fast wave is investigated using the GENRAY/CQL3D package. It is shown that no significant synergetic current is found in a range of cases with a combined ECW and fast wave (FW). This result is consistent with a previous study [Harvey et al., in Proceedings of IAEA TCM on Fast Wave Current Drive in Reactor Scale Tokamaks (Synergy and Complimentarily with LHCD and ECRH), Arles, France, IAEA, Vienna, 1991]. However, a positive synergy effect does appear with the FW in the lower hybrid range of frequencies. This positive synergy effect can be explained using a picture of the electron distribution function induced by the ECW and a very high harmonic fast wave (helicon). The dependence of the synergy effect on the radial position of the power deposition, the wave power, the wave frequency, and the parallel refractive index is also analyzed, both numerically and physically.

Generation of Electron Whistler Waves at the Mirror Mode Magnetic Holes: MMS Observations and PIC Simulation

NASA Astrophysics Data System (ADS)

Ahmadi, N.; Wilder, F. D.; Usanova, M.; Ergun, R.; Argall, M. R.; Goodrich, K.; Eriksson, S.; Germaschewski, K.; Torbert, R. B.; Lindqvist, P. A.; Le Contel, O.; Khotyaintsev, Y. V.; Strangeway, R. J.; Schwartz, S. J.; Giles, B. L.; Burch, J.

2017-12-01

The Magnetospheric Multiscale (MMS) mission observed electron whistler waves at the center and at the gradients of magnetic holes on the dayside magnetosheath. The magnetic holes are nonlinear mirror structures which are anti-correlated with particle density. We used expanding box Particle-in-cell simulations and produced the mirror instability magnetic holes. We show that the electron whistler waves can be generated at the gradients and the center of magnetic holes in our simulations which is in agreement with MMS observations. At the nonlinear regime of mirror instability, the proton and electron temperature anisotropy are anti-correlated with the magnetic hole. The plasma is unstable to electron whistler waves at the minimum of the magnetic field structures. In the saturation regime of mirror instability, when magnetic holes are dominant, electron temperature anisotropy develops at the edges of the magnetic holes and electrons become isotropic at the magnetic field minimum. We investigate the possible mechanism for enhancing the electron temperature anisotropy and analyze the electron pitch angle distributions and electron distribution functions in our simulations and compare it with MMS observations.

D-Wave Electron-H, -He+, and -Li2+ Elastic Scattering and Photoabsorption in P States of Two-Electron Systems

NASA Technical Reports Server (NTRS)

Bhatia, A. K.

2014-01-01

In previous papers [A. K. Bhatia, Phys. Rev. A 85, 052708 (2012); 86, 032709 (2012); 87, 042705 (2013)] electron-H, -He+, and -Li2+ P-wave scattering phase shifts were calculated using the variational polarized orbital theory. This method is now extended to the singlet and triplet D-wave scattering in the elastic region. The long-range correlations are included in the Schrodinger equation by using the method of polarized orbitals variationally. Phase shifts are compared to those obtained by other methods. The present calculation provides results which are rigorous lower bonds to the exact phase shifts. Using the presently calculated D-wave and previously calculated S-wave continuum functions, photoionization of singlet and triplet P states of He and Li+ are also calculated, along with the radiative recombination rate coefficients at various electron temperatures.

Possibility to Probe Negative Values of a Wigner Function in Scattering of a Coherent Superposition of Electronic Wave Packets by Atoms.

PubMed

Karlovets, Dmitry V; Serbo, Valeriy G

2017-10-27

Within a plane-wave approximation in scattering, an incoming wave packet's Wigner function stays positive everywhere, which obscures such purely quantum phenomena as nonlocality and entanglement. With the advent of the electron microscopes with subnanometer-sized beams, one can enter a genuinely quantum regime where the latter effects become only moderately attenuated. Here we show how to probe negative values of the Wigner function in scattering of a coherent superposition of two Gaussian packets with a nonvanishing impact parameter between them (a Schrödinger's cat state) by atomic targets. For hydrogen in the ground 1s state, a small parameter of the problem, a ratio a/σ_{⊥} of the Bohr radius a to the beam width σ_{⊥}, is no longer vanishing. We predict an azimuthal asymmetry of the scattered electrons, which is found to be up to 10%, and argue that it can be reliably detected. The production of beams with the not-everywhere-positive Wigner functions and the probing of such quantum effects can open new perspectives for noninvasive electron microscopy, quantum tomography, particle physics, and so forth.

Inhibition of electron thermal conduction by electromagnetic instabilities. [in stellar coronas

NASA Technical Reports Server (NTRS)

Levinson, Amir; Eichler, David

1992-01-01

Heat flux inhibition by electromagnetic instabilities in a hot magnetized plasma is investigated. Low-frequency electromagnetic waves become unstable due to anisotropy of the electron distribution function. The chaotic magnetic field thus generated scatters the electrons with a specific effective mean free path. Saturation of the instability due to wave-wave interaction, nonlinear scattering, wave propagation, and collisional damping is considered. The effective mean free path is found self-consistently, using a simple model to estimate saturation level and scattering, and is shown to decrease with the temperature gradient length. The results, limited to the assumptions of the model, are applied to astrophysical systems. For some interstellar clouds the instability is found to be important. Collisional damping stabilizes the plasma, and the heat conduction can be dominated by superthermal electrons.

Oblique Propagation of Electrostatic Waves in a Magnetized Electron-Positron-Ion Plasma in the Presence of Heavy Particles

NASA Astrophysics Data System (ADS)

Sarker, M.; Hossen, M. R.; Shah, M. G.; Hosen, B.; Mamun, A. A.

2018-06-01

A theoretical investigation is carried out to understand the basic features of nonlinear propagation of heavy ion-acoustic (HIA) waves subjected to an external magnetic field in an electron-positron-ion plasma that consists of cold magnetized positively charged heavy ion fluids and superthermal distributed electrons and positrons. In the nonlinear regime, the Korteweg-de Vries (K-dV) and modified K-dV (mK-dV) equations describing the propagation of HIA waves are derived. The latter admits a solitary wave solution with both positive and negative potentials (for K-dV equation) and only positive potential (for mK-dV equation) in the weak amplitude limit. It is observed that the effects of external magnetic field (obliqueness), superthermal electrons and positrons, different plasma species concentration, heavy ion dynamics, and temperature ratio significantly modify the basic features of HIA solitary waves. The application of the results in a magnetized EPI plasma, which occurs in many astrophysical objects (e.g. pulsars, cluster explosions, and active galactic nuclei) is briefly discussed.

Plasma waves near Saturn: initial results from Voyager 1. Progress report

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

Gurnett, D.A.; Kurth, W.S.; Scarf, F.L.

1981-01-31

The Voyager 1 plasma wave instrument detected many familiar types of plasma waves during the encounter with Saturn, including ion-acoustic waves and electron plasma oscillations upstream of the bow shock, an intense burst of electrostatic noise at the shock, and chorus, hiss, electrostatic (n + 1/2)fg waves and UHR emissions in the inner magnetosphere. A clock-like Saturn rotational control of low-frequency radio emissions was observed, and evidence was obtained of possible control by the moon Dione. Strong plasma wave emissions were detected at the Titan encounter indicating the presence of a turbulent sheath extending around Titan, and UHR measurements ofmore » the electron density show the existence of a dense plume of plasma being carried downstream of Titan by the interaction with the rapidly rotating magnetosphere of Saturn.« less

Theory of electron-impact ionization of atoms

NASA Astrophysics Data System (ADS)

Kadyrov, A. S.; Mukhamedzhanov, A. M.; Stelbovics, A. T.; Bray, I.

2004-12-01

The existing formulations of electron-impact ionization of a hydrogenic target suffer from a number of formal problems including an ambiguous and phase-divergent definition of the ionization amplitude. An alternative formulation of the theory is given. An integral representation for the ionization amplitude which is free of ambiguity and divergence problems is derived and is shown to have four alternative, but equivalent, forms well suited for practical calculations. The extension to amplitudes of all possible scattering processes taking place in an arbitrary three-body system follows. A well-defined conventional post form of the breakup amplitude valid for arbitrary potentials including the long-range Coulomb interaction is given. Practical approaches are based on partial-wave expansions, so the formulation is also recast in terms of partial waves and partial-wave expansions of the asymptotic wave functions are presented. In particular, expansions of the asymptotic forms of the total scattering wave function, developed from both the initial and the final state, for electron-impact ionization of hydrogen are given. Finally, the utility of the present formulation is demonstrated on some well-known model problems.

Six Impossible Things: Fractional Charge From Laughlin's Wave Function

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

Shrivastava, Keshav N.

2010-12-23

The Laughlin's wave function is found to be the zero-energy ground state of a {delta}-function Hamiltonian. The finite negative value of the ground state energy which is 91 per cent of Wigner value, can be obtained only when Coulomb correlations are introduced. The Laughlin's wave function is of short range and it overlaps with that of the exact wave functions of small (number of electrons 2 or 5) systems. (i) It is impossible to obtain fractional charge from Laughlin's wave function. (ii) It is impossible to prove that the Laughlin's wave function gives the ground state of the Coulomb Hamiltonian.more » (iii) It is impossible to have particle-hole symmetry in the Laughlin's wave function. (iv) It is impossible to derive the value of m in the Laughlin's wave function. The value of m in {psi}{sub m} can not be proved to be 3 or 5. (v) It is impossible to prove that the Laughlin's state is incompressible because the compressible states are also likely. (vi) It is impossible for the Laughlin's wave function to have spin. This effort is directed to explain the experimental data of quantum Hall effect in GaAs/AlGaAs.« less

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

Voskoboynikov, O., E-mail: vam@faculty.nctu.edu.tw

We theoretically investigate suppression and recovery of the Aharonov-Bohm oscillations of the diamagnetic response of electrons (holes) confined in self-assembled In{sub c}Ga{sub 1−c}As/GaAs semiconductor reflection asymmetrical quantum rings. Based on the mapping method and gauge-origin-independent definition for the magnetic vector potential we simulate the energies and wave functions of the electron (hole) under external magnetic and electric fields. We examine the transformation of the ground state wave function of the electron (hole) in reflection asymmetrical rings from localized in one of the potential valleys (dotlike shape of the wave function) to distributed over all volume of the ring (ringlike shape)more » under an appropriate lateral electric field. This transformation greatly recovers the electron (hole) diamagnetic coefficient and Aharonov-Bohm oscillations of the diamagnetic response of the ring. However, the recovering electric field for the first Aharonov-Bohm diamagnetic oscillation of the electron is a suppressing one for the hole (and vice versa). This can block the recovery of the optical Aharonow-Bohm effect in In{sub c}Ga{sub 1−c}As/GaAs asymmetrically wobbled rings. However, the recovery of the Aharonov-Bohm oscillations for the independent electron (hole) by the external electric field remains interesting and feasible objective for the asymmetric rings.« less

Growth of electron plasma waves above and below f(p) in the electron foreshock

NASA Technical Reports Server (NTRS)

Cairns, Iver H.; Fung, Shing F.

1988-01-01

This paper investigates the conditions required for electron beams to drive wave growth significantly above and below the electron plasma frequency, f(p), by numerically solving the linear dispersion equation. It is shown that kinetic growth well below f(p) may occur over a broad range of frequencies due to the beam instability, when the electron beam is slow, dilute, and relatively cold. Alternatively, a cold or sharp feature at low parallel velocities in the distribution function may drive kinetic growth significantly below f(p). Kinetic broadband growth significantly above f(p) is explained in terms of faster warmer beams. A unified qualitative theory for the narrow-band and broad-band waves is proposed.

Long-term evolution of electron distribution function due to nonlinear resonant interaction with whistler mode waves

NASA Astrophysics Data System (ADS)

Artemyev, Anton V.; Neishtadt, Anatoly I.; Vasiliev, Alexei A.

2018-04-01

Accurately modelling and forecasting of the dynamics of the Earth's radiation belts with the available computer resources represents an important challenge that still requires significant advances in the theoretical plasma physics field of wave-particle resonant interaction. Energetic electron acceleration or scattering into the Earth's atmosphere are essentially controlled by their resonances with electromagnetic whistler mode waves. The quasi-linear diffusion equation describes well this resonant interaction for low intensity waves. During the last decade, however, spacecraft observations in the radiation belts have revealed a large number of whistler mode waves with sufficiently high intensity to interact with electrons in the nonlinear regime. A kinetic equation including such nonlinear wave-particle interactions and describing the long-term evolution of the electron distribution is the focus of the present paper. Using the Hamiltonian theory of resonant phenomena, we describe individual electron resonance with an intense coherent whistler mode wave. The derived characteristics of such a resonance are incorporated into a generalized kinetic equation which includes non-local transport in energy space. This transport is produced by resonant electron trapping and nonlinear acceleration. We describe the methods allowing the construction of nonlinear resonant terms in the kinetic equation and discuss possible applications of this equation.

Study of Wave-Particle Interactions for Whistler Mode Waves at Oblique Angles by Utilizing the Gyroaveraging Method

NASA Astrophysics Data System (ADS)

Hsieh, Yi-Kai; Omura, Yoshiharu

2017-10-01

We investigate the properties of whistler mode wave-particle interactions at oblique wave normal angles to the background magnetic field. We find that electromagnetic energy of waves at frequencies below half the electron cyclotron frequency can flow nearly parallel to the ambient magnetic field. We thereby confirm that the gyroaveraging method, which averages the cyclotron motion to the gyrocenter and reduces the simulation from two-dimensional to one-dimensional, is valid for oblique wave-particle interaction. Multiple resonances appear for oblique propagation but not for parallel propagation. We calculate the possible range of resonances with the first-order resonance condition as a function of electron kinetic energy and equatorial pitch angle. To reveal the physical process and the efficiency of electron acceleration by multiple resonances, we assume a simple uniform wave model with constant amplitude and frequency in space and time. We perform test particle simulations with electrons starting at specific equatorial pitch angles and kinetic energies. The simulation results show that multiple resonances contribute to acceleration and pitch angle scattering of energetic electrons. Especially, we find that electrons with energies of a few hundred keV can be accelerated efficiently to a few MeV through the n = 0 Landau resonance.

Study on acceleration processes of the radiation belt electrons through interaction with sub-packet chorus waves in parallel propagation

NASA Astrophysics Data System (ADS)

Hiraga, R.; Omura, Y.

2017-12-01

By recent observations, chorus waves include fine structures such as amplitude fluctuations (i.e. sub-packet structure), and it has not been verified in detail yet how energetic electrons are efficiently accelerated under the wave features. In this study, we firstly focus on the acceleration process of a single electron: how it experiences the efficient energy increase by interaction with sub-packet chorus waves in parallel propagation along the Earth's magnetic field. In order to reproduce the chorus waves as seen by the latest observations by Van Allen Probes (Foster et al. 2017), the wave model amplitude in our simulation is structured such that when the wave amplitude nonlinearly grows to reach the optimum amplitude, it starts decreasing until crossing the threshold. Once it crosses the threshold, the wave dissipates and a new wave rises to repeat the nonlinear growth and damping in the same manner. The multiple occurrence of this growth-damping cycle forms a saw tooth-like amplitude variation called sub-packet. This amplitude variation also affects the wave frequency behavior which is derived by the chorus wave equations as a function of the wave amplitude (Omura et al. 2009). It is also reasonable to assume that when a wave packet diminishes and the next wave rises, it has a random phase independent of the previous wave. This randomness (discontinuity) in phase variation is included in the simulation. Through interaction with such waves, dynamics of energetic electrons were tracked. As a result, some electrons underwent an efficient acceleration process defined as successive entrapping, in which an electron successfully continues to surf the trapping potential generated by consecutive wave packets. When successive entrapping occurs, an electron trapped and de-trapped (escape the trapping potential) by a single wave packet falls into another trapping potential generated by the next wave sub-packet and continuously accelerated. The occurrence of successive entrapping is influenced by some factors such as the magnitude of wave amplitude or inhomogeneity of the Earth's dipole magnetic field. In addition, an energy range of electrons is also a major factor. In this way, it has been examined in detail how and under which conditions electrons are efficiently accelerated in the formation process of the radiation belts.

Current-drive by lower hybrid waves in the presence of energetic alpha-particles

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

Fisch, N.J.; Rax, J.M.

1991-10-01

Many experiments have now proved the effectiveness of lower hybrid waves for driving toroidal current in tokamaks. The use of these waves, however, to provide all the current in a reactor is thought to be uncertain because the waves may not penetrate the center of the more energetic reactor plasma, and, if they did, the wave power may be absorbed by alpha particles rather than by electrons. This paper explores the conditions under which lower-hybrid waves might actually drive all the current. 26 refs.

Spin-resolved inelastic electron scattering by spin waves in noncollinear magnets

NASA Astrophysics Data System (ADS)

dos Santos, Flaviano José; dos Santos Dias, Manuel; Guimarães, Filipe Souza Mendes; Bouaziz, Juba; Lounis, Samir

2018-01-01

Topological noncollinear magnetic phases of matter are at the heart of many proposals for future information nanotechnology, with novel device concepts based on ultrathin films and nanowires. Their operation requires understanding and control of the underlying dynamics, including excitations such as spin waves. So far, no experimental technique has attempted to probe large wave-vector spin waves in noncollinear low-dimensional systems. In this paper, we explain how inelastic electron scattering, being suitable for investigations of surfaces and thin films, can detect the collective spin-excitation spectra of noncollinear magnets. To reveal the particularities of spin waves in such noncollinear samples, we propose the usage of spin-polarized electron-energy-loss spectroscopy augmented with a spin analyzer. With the spin analyzer detecting the polarization of the scattered electrons, four spin-dependent scattering channels are defined, which allow us to filter and select specific spin-wave modes. We take as examples a topological nontrivial skyrmion lattice, a spin-spiral phase, and the conventional ferromagnet. Then we demonstrate that, counterintuitively and in contrast to the ferromagnetic case, even non-spin-flip processes can generate spin waves in noncollinear substrates. The measured dispersion and lifetime of the excitation modes permit us to fingerprint the magnetic nature of the substrate.

Complex-valued derivative propagation method with approximate Bohmian trajectories: Application to electronic nonadiabatic dynamics

NASA Astrophysics Data System (ADS)

Wang, Yu; Chou, Chia-Chun

2018-05-01

The coupled complex quantum Hamilton-Jacobi equations for electronic nonadiabatic transitions are approximately solved by propagating individual quantum trajectories in real space. Equations of motion are derived through use of the derivative propagation method for the complex actions and their spatial derivatives for wave packets moving on each of the coupled electronic potential surfaces. These equations for two surfaces are converted into the moving frame with the same grid point velocities. Excellent wave functions can be obtained by making use of the superposition principle even when nodes develop in wave packet scattering.

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

PubMed

Plasser, Felix; Mewes, Stefanie A; Dreuw, Andreas; González, Leticia

2017-11-14

High-level multireference computations on electronically excited and charged states of tetracene are performed, and the results are analyzed using an extensive wave function analysis toolbox that has been newly implemented in the Molcas program package. Aside from verifying the strong effect of dynamic correlation, this study reveals an unexpected critical influence of the atomic orbital basis set. It is shown that different polarized double-ζ basis sets produce significantly different results for energies, densities, and overall wave functions, with the best performance obtained for the atomic natural orbital (ANO) basis set by Pierloot et al. Strikingly, the ANO basis set not only reproduces the energies but also performs exceptionally well in terms of describing the diffuseness of the different states and of their attachment/detachment densities. This study, thus, not only underlines the fact that diffuse basis functions are needed for an accurate description of the electronic wave functions but also shows that, at least for the present example, it is enough to include them implicitly in the contraction scheme.

Breakdown of the Wigner-Mattis theorem in semiconductor carbon-nanotube quantum dots

NASA Astrophysics Data System (ADS)

Rontani, Massimo; Secchi, Andrea; Manghi, Franca

2009-03-01

The Wigner-Mattis theorem states the ground state of two bound electrons, in the absence of the magnetic field, is always a spin-singlet. We predict the opposite result --a triplet- for two electrons in a quantum dot defined in a semiconductor carbon nanotube. The claim is supported by extensive many-body calculations based on the accurate configuration interaction code DONRODRIGO (www.s3.infm.t/donrodrigo). The crux of the matter is the peculiar two-valley structure of low-energy states, which encodes a pseudo-spin degree of freedom. The spin polarization of the ground state corresponds to a pseudo-spin singlet, which is selected by the inter-valley short-range Coulomb interaction. Single-electron excitation spectra and STM wave function images may validate this scenario, as shown by our numerical simulations.

Landau damping of Langmuir twisted waves with kappa distributed electrons

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

Arshad, Kashif, E-mail: kashif.arshad.butt@gmail.com; Aman-ur-Rehman; Mahmood, Shahzad

2015-11-15

The kinetic theory of Landau damping of Langmuir twisted modes is investigated in the presence of orbital angular momentum of the helical (twisted) electric field in plasmas with kappa distributed electrons. The perturbed distribution function and helical electric field are considered to be decomposed by Laguerre-Gaussian mode function defined in cylindrical geometry. The Vlasov-Poisson equation is obtained and solved analytically to obtain the weak damping rates of the Langmuir twisted waves in a nonthermal plasma. The strong damping effects of the Langmuir twisted waves at wavelengths approaching Debye length are also obtained by using an exact numerical method and aremore » illustrated graphically. The damping rates of the planar Langmuir waves are found to be larger than the twisted Langmuir waves in plasmas which shows opposite behavior as depicted in Fig. 3 by J. T. Mendoça [Phys. Plasmas 19, 112113 (2012)].« less

Magnetospheric Whistler Mode Raytracing with the Inclusion of Finite Electron and ion Temperature

NASA Astrophysics Data System (ADS)

Maxworth, Ashanthi S.

Whistler mode waves are a type of a low frequency (100 Hz - 30 kHz) wave, which exists only in a magnetized plasma. These waves play a major role in Earth's magnetosphere. Due to the impact of whistler mode waves in many fields such as space weather, satellite communications and lifetime of space electronics, it is important to accurately predict the propagation path of these waves. The method used to determine the propagation path of whistler waves is called numerical raytracing. Numerical raytracing determines the power flow path of the whistler mode waves by solving a set of equations known as the Haselgrove's equations. In the majority of the previous work, raytracing was implemented assuming a cold background plasma (0 K), but the actual magnetosphere is at a temperature of about 1 eV (11600 K). In this work we have modified the numerical raytracing algorithm to work at finite electron and ion temperatures. The finite temperature effects have also been introduced into the formulations for linear cyclotron resonance wave growth and Landau damping, which are the primary mechanisms for whistler mode growth and attenuation in the magnetosphere. Including temperature increases the complexity of numerical raytracing, but the overall effects are mostly limited to increasing the group velocity of the waves at highly oblique wave normal angles.

Design of a high-bunch-charge 112-MHz superconducting RF photoemission electron source

DOE PAGES

Xin, T.; Brutus, J. C.; Belomestnykh, Sergey A.; ...

2016-09-01

High-bunch-charge photoemission electron-sources operating in a continuous wave (CW) mode are required for many advanced applications of particle accelerators, such as electron coolers for hadron beams, electron-ion colliders, and free-electron lasers (FELs). Superconducting RF (SRF) has several advantages over other electron-gun technologies in CW mode as it offers higher acceleration rate and potentially can generate higher bunch charges and average beam currents. A 112 MHz SRF electron photoinjector (gun) was developed at Brookhaven National Laboratory (BNL) to produce high-brightness and high-bunch-charge bunches for the Coherent electron Cooling Proof-of-Principle (CeC PoP) experiment. Lastly, the gun utilizes a quarter-wave resonator (QWR) geometrymore » for assuring beam dynamics, and uses high quantum efficiency (QE) multi-alkali photocathodes for generating electrons.« less

The two-electron atomic systems. S-states

NASA Astrophysics Data System (ADS)

Liverts, Evgeny Z.; Barnea, Nir

2010-01-01

A simple Mathematica program for computing the S-state energies and wave functions of two-electron (helium-like) atoms (ions) is presented. The well-known method of projecting the Schrödinger equation onto the finite subspace of basis functions was applied. The basis functions are composed of the exponentials combined with integer powers of the simplest perimetric coordinates. No special subroutines were used, only built-in objects supported by Mathematica. The accuracy of results and computation time depend on the basis size. The precise energy values of 7-8 significant figures along with the corresponding wave functions can be computed on a single processor within a few minutes. The resultant wave functions have a simple analytical form consisting of elementary functions, that enables one to calculate the expectation values of arbitrary physical operators without any difficulties. Program summaryProgram title: TwoElAtom-S Catalogue identifier: AEFK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFK_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 185 No. of bytes in distributed program, including test data, etc.: 495 164 Distribution format: tar.gz Programming language: Mathematica 6.0; 7.0 Computer: Any PC Operating system: Any which supports Mathematica; tested under Microsoft Windows XP and Linux SUSE 11.0 RAM:⩾10 bytes Classification: 2.1, 2.2, 2.7, 2.9 Nature of problem: The Schrödinger equation for atoms (ions) with more than one electron has not been solved analytically. Approximate methods must be applied in order to obtain the wave functions or other physical attributes from quantum mechanical calculations. Solution method: The S-wave function is expanded into a triple basis set in three perimetric coordinates. Method of projecting the two-electron Schrödinger equation (for atoms/ions) onto a subspace of the basis functions enables one to obtain the set of homogeneous linear equations F.C=0 for the coefficients C of the above expansion. The roots of equation det(F)=0 yield the bound energies. Restrictions: First, the too large length of expansion (basis size) takes the too large computation time giving no perceptible improvement in accuracy. Second, the order of polynomial Ω (input parameter) in the wave function expansion enables one to calculate the excited nS-states up to n=Ω+1 inclusive. Additional comments: The CPC Program Library includes "A program to calculate the eigenfunctions of the random phase approximation for two electron systems" (AAJD). It should be emphasized that this fortran code realizes a very rough approximation describing only the averaged electron density of the two electron systems. It does not characterize the properties of the individual electrons and has a number of input parameters including the Roothaan orbitals. Running time: ˜10 minutes (depends on basis size and computer speed)

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

PubMed

Klinkusch, Stefan; Tremblay, Jean Christophe

2016-05-14

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

Theory of dissociative tunneling ionization

NASA Astrophysics Data System (ADS)

Svensmark, Jens; Tolstikhin, Oleg I.; Madsen, Lars Bojer

2016-05-01

We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is found by using the Born-Oppenheimer (BO) approximation in conjunction with the reflection principle. These spectra are compared to exact non-BO ab initio spectra obtained through model calculations with a quantum mechanical treatment of both the electronic and nuclear degrees of freedom. In the regime where the BO approximation is applicable, imaging of the BO nuclear wave function is demonstrated to be possible through reverse use of the reflection principle, when accounting appropriately for the electronic ionization rate. A qualitative difference between the exact and BO wave functions in the asymptotic region of large electronic distances is shown. Additionally, the behavior of the wave function across the turning line is seen to be reminiscent of light refraction. For weak fields, where the BO approximation does not apply, the weak-field asymptotic theory describes the spectrum accurately.

Testing relativistic electron acceleration mechanisms

NASA Astrophysics Data System (ADS)

Green, Janet Carol

2002-09-01

This dissertation tests models of relativistic electron acceleration in the earth's outer radiation belt. The models fall into two categories: external and internal. External acceleration models transport and accelerate electrons from a source region in the outer magnetosphere to the inner magnetosphere. Internal acceleration models accelerate a population of electrons already present in the inner magnetosphere. In this dissertation, we test one specific external acceleration mechanism, perform a general test that differentiates between internal and external acceleration models, and test one promising internal acceleration model. We test the models using Polar-HIST data that we transform into electron phase space density (PSD) as a function of adiabatic invariants. We test the ultra low frequency (ULF) wave enhanced radial diffusion external acceleration mechanism by looking for a causal relationship between increased wave power and increased electron PSD at three L* values. One event with increased wave power at two L* values and no subsequent PSD increase does not support the model suggesting that ULF wave power alone is not sufficient to cause an electron response. Excessive loss of electrons and the duration of wave power do not explain the lack of a PSD enhancement at low L*. We differentiate between internal and external acceleration mechanisms by examining the radial profile of electron PSD. We observe PSD profiles that depend on local time. Nightside profiles are highly dependent on the magnetic field model used to calculate PSD as a function of adiabatic invariants and are not reliable. Dayside PSD profiles are more robust and consistent with internal acceleration of electrons. We test one internal acceleration model, the whistler/electromagnetic ion cyclotron wave model, by comparing observed pitch angle distributions to those predicted by the model using a superposed epoch analysis. The observations show pitch angle distributions corresponding to electrons with energy >=4.0 MeV becoming more peaked at 90° during the storm recovery phase. The observation is consistent with but does not confirm the model. Our tests indicate that relativistic electrons are accelerated by an internal source acceleration mechanism but we do not identify a unique mechanism.

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

NASA Astrophysics Data System (ADS)

Gruber, Thomas; Liao, Ke; Tsatsoulis, Theodoros; Hummel, Felix; Grüneis, Andreas

2018-04-01

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of many-electron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h -BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

Principles of Space Plasma Wave Instrument Design

NASA Technical Reports Server (NTRS)

Gurnett, Donald A.

1998-01-01

Space plasma waves span the frequency range from somewhat below the ion cyclotron frequency to well above the electron cyclotron frequency and plasma frequency. Because of the large frequency range involved, the design of space plasma wave instrumentation presents many interesting challenges. This chapter discusses the principles of space plasma wave instrument design. The topics covered include: performance requirements, electric antennas, magnetic antennas, and signal processing. Where appropriate, comments are made on the likely direction of future developments.

Nonlinear stability of solar type 3 radio bursts. 1: Theory

NASA Technical Reports Server (NTRS)

Smith, R. A.; Goldstein, M. L.; Papadopoulos, K.

1978-01-01

A theory of the excitation of solar type 3 bursts is presented. Electrons initially unstable to the linear bump-in-tail instability are shown to rapidly amplify Langmuir waves to energy densities characteristic of strong turbulence. The three-dimensional equations which describe the strong coupling (wave-wave) interactions are derived. For parameters characteristic of the interplanetary medium the equations reduce to one dimension. In this case, the oscillating two stream instability (OTSI) is the dominant nonlinear instability, and is stablized through the production of nonlinear ion density fluctuations that efficiently scatter Langmuir waves out of resonance with the electron beam. An analytical model of the electron distribution function is also developed which is used to estimate the total energy losses suffered by the electron beam as it propagates from the solar corona to 1 A.U. and beyond.

Fine Spectral Properties of Langmuir Waves Observed Upstream of the Saturn's Bowshock by the Cassini Wideband Receiver

NASA Astrophysics Data System (ADS)

Hospodarsky, G. B.; Pisa, D.; Santolik, O.; Kurth, W. S.; Soucek, J.; Basovnik, M.; Gurnett, D. A.; Arridge, C. S.

2015-12-01

Langmuir waves are commonly observed in the upstream regions of planetary and interplanetary shock. Solar wind electrons accelerated at the shock front are reflected back into the solar wind and can form electron beams. In regions with beams, the electron distribution becomes unstable and electrostatic waves can be generated. The process of generation and the evolution of electrostatic waves strongly depends on the solar wind electron distribution and generally exhibits complex behavior. Langmuir waves can be identified as intense narrowband emission at a frequency very close to the local plasma frequency and weaker broadband waves below and above the plasma frequency deeper in the downstream region. We present a detailed study of Langmuir waves detected upstream of the Saturnian bowshock by the Cassini spacecraft. Using data from the Radio and Plasma Wave Science (RPWS), Magnetometer (MAG) and Cassini Plasma Spectrometer (CAPS) instruments we have analyzed several periods containing the extended waveform captures by the Wideband Receiver. Langmuir waves are a bursty emission highly controlled by variations in solar wind conditions. Unfortunately due to a combination of instrumental field of view and sampling period, it is often difficult to identify the electron distribution function that is unstable and able to generate Langmuir waves. We used an electrostatic version of particle-in-cell simulation of the Langmuir wave generation process to reproduce some of the more subtle observed spectral features and help understand the late stages of the instability and interactions in the solar wind plasma.

MCDF calculations of Auger cascade processes

NASA Astrophysics Data System (ADS)

Beerwerth, Randolf; Fritzsche, Stephan

2017-10-01

We model the multiple ionization of near-neutral core-excited atoms where a cascade of Auger processes leads to the emission of several electrons. We utilize the multiconfiguration Dirac-Fock (MCDF) method to generate approximate wave functions for all fine-structure levels and to account for all decays between them. This approach allows to compute electron spectra, the population of final-states and ion yields, that are accessible in many experiments. Furthermore, our approach is based on the configuration interaction method. A careful treatment of correlation between electronic configurations enables one to model three-electron processes such as an Auger decay that is accompanied by an additional shake-up transition. Here, this model is applied to the triple ionization of atomic cadmium, where we show that the decay of inner-shell 4p holes to triply-charged final states is purely due to the shake-up transition of valence 5s electrons. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

NASA Astrophysics Data System (ADS)

Pernal, Katarzyna

2018-01-01

An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

Generation of electron Airy beams.

PubMed

Voloch-Bloch, Noa; Lereah, Yossi; Lilach, Yigal; Gover, Avraham; Arie, Ady

2013-02-21

Within the framework of quantum mechanics, a unique particle wave packet exists in the form of the Airy function. Its counterintuitive properties are revealed as it propagates in time or space: the quantum probability wave packet preserves its shape despite dispersion or diffraction and propagates along a parabolic caustic trajectory, even though no force is applied. This does not contradict Newton's laws of motion, because the wave packet centroid propagates along a straight line. Nearly 30 years later, this wave packet, known as an accelerating Airy beam, was realized in the optical domain; later it was generalized to an orthogonal and complete family of beams that propagate along parabolic trajectories, as well as to beams that propagate along arbitrary convex trajectories. Here we report the experimental generation and observation of the Airy beams of free electrons. These electron Airy beams were generated by diffraction of electrons through a nanoscale hologram, which imprinted on the electrons' wavefunction a cubic phase modulation in the transverse plane. The highest-intensity lobes of the generated beams indeed followed parabolic trajectories. We directly observed a non-spreading electron wavefunction that self-heals, restoring its original shape after passing an obstacle. This holographic generation of electron Airy beams opens up new avenues for steering electronic wave packets like their photonic counterparts, because the wave packets can be imprinted with arbitrary shapes or trajectories.

Efficient Calculation of Exact Exchange Within the Quantum Espresso Software Package

NASA Astrophysics Data System (ADS)

Barnes, Taylor; Kurth, Thorsten; Carrier, Pierre; Wichmann, Nathan; Prendergast, David; Kent, Paul; Deslippe, Jack

Accurate simulation of condensed matter at the nanoscale requires careful treatment of the exchange interaction between electrons. In the context of plane-wave DFT, these interactions are typically represented through the use of approximate functionals. Greater accuracy can often be obtained through the use of functionals that incorporate some fraction of exact exchange; however, evaluation of the exact exchange potential is often prohibitively expensive. We present an improved algorithm for the parallel computation of exact exchange in Quantum Espresso, an open-source software package for plane-wave DFT simulation. Through the use of aggressive load balancing and on-the-fly transformation of internal data structures, our code exhibits speedups of approximately an order of magnitude for practical calculations. Additional optimizations are presented targeting the many-core Intel Xeon-Phi ``Knights Landing'' architecture, which largely powers NERSC's new Cori system. We demonstrate the successful application of the code to difficult problems, including simulation of water at a platinum interface and computation of the X-ray absorption spectra of transition metal oxides.

Fine Splitting of Electron States in Silicon Nanocrystal with a Hydrogen-like Shallow Donor

PubMed Central

2007-01-01

Electron structure of a silicon quantum dot doped with a shallow hydrogen-like donor has been calculated for the electron states above the optical gap. Within the framework of the envelope-function approach we have calculated the fine splitting of the ground sixfold degenerate electron state as a function of the donor position inside the quantum dot. Also, dependence of the wave functions and energies on the dot size was obtained.

Parametric decay of current-driven Langmuir waves in plateau plasmas: Relevance to solar wind and foreshock events

NASA Astrophysics Data System (ADS)

Sauer, Konrad; Malaspina, David M.; Pulupa, Marc; Salem, Chadi S.

2017-07-01

Langmuir amplitude modulation in association with type III radio bursts is a well-known phenomenon since the beginning of space observations. It is commonly attributed to the superposition of beam-excited Langmuir waves and their backscattered counterparts as a result of parametric decay. The dilemma, however, is the discrepancy between fast beam relaxation and long-lasting Langmuir wave activity. Instead of starting with an unstable electron beam, our focus in this paper is on the nonlinear response of Langmuir oscillations that are driven after beam stabilization by the still persisting current of the (stable) two-electron plasma. The velocity distribution function of the second population forms a plateau (index h) with a point at which ∂fh/∂v ˜0 associated with weak damping over a more or less extended wave number range k. As shown by particle-in-cell simulations, this so-called plateau plasma drives primarily Langmuir oscillations at the plasma frequency (ωe) with k = 0 over long times without remarkable change of the distribution function. These Langmuir oscillations act as a pump wave for parametric decay by which an electron-acoustic wave slightly below ωe and a counterstreaming ion-acoustic wave are generated. Both high-frequency waves have nearly the same amplitude, which is given by the product of plateau density and velocity. Beating of these two wave types leads to pronounced Langmuir amplitude modulation, in reasonable agreement with solar wind and terrestrial foreshock observations made by the Wind spacecraft.

The statistics of relativistic electron pitch angle distribution in the Earth's radiation belt based on the Van Allen Probes measurements

NASA Astrophysics Data System (ADS)

Zhao, H.; Freidel, R. H. W.; Chen, Y.; Henderson, M. G.; Kanekal, S. G.; Baker, D. N.; Spence, H. E.; Reeves, G. D.

2015-12-01

The relativistic electron pitch angle distribution (PAD) is an important characteristic of radiation belt electrons, which can give information on source or loss processes in a specific region. Using data from MagEIS and REPT instruments onboard the Van Allen Probes, a statistical survey of relativistic electron pitch angle distribution (PAD) is performed. By fitting relativistic electron PADs to Legendre polynomials, an empirical model of PADs as a function of L (from 1.4 to 6), MLT, electron energy (~100 keV - 5 MeV), and geomagnetic activity is developed and many intriguing features are found. In the outer radiation belt, an unexpected dawn/dusk asymmetry of ultra-relativistic electrons is found during quiet times, with the asymmetry becoming stronger at higher energies and at higher L shells. This may indicate the existence of physical processes acting on the relativistic electrons on the order of drift period, or be a signature of the partial ring current. In the inner belt and slot region, 100s of keV pitch angle distributions with minima at 90° are shown to be persistent in the inner belt and appears in the slot region during storm times. The model also shows clear energy dependence and L shell dependence of 90°-minimum pitch angle distribution. On the other hand, the head-and-shoulder pitch angle distributions are found during quiet times in the slot region, and the energy, L shell and geomagnetic activity dependence of those PADs are consistent with the wave-particle interaction caused by hiss waves.

Measurements on wave propagation characteristics of spiraling electron beams

NASA Technical Reports Server (NTRS)

Singh, A.; Getty, W. D.

1976-01-01

Dispersion characteristics of cyclotron-harmonic waves propagating on a neutralized spiraling electron beam immersed in a uniform axial magnetic field are studied experimentally. The experimental setup consisted of a vacuum system, an electron-gun corkscrew assembly which produces a 110-eV beam with the desired delta-function velocity distribution, a measurement region where a microwave signal is injected onto the beam to measure wavelengths, and a velocity analyzer for measuring the axial electron velocity. Results of wavelength measurements made at beam currents of 0.15, 1.0, and 2.0 mA are compared with calculated values, and undesirable effects produced by increasing the beam current are discussed. It is concluded that a suitable electron beam for studies of cyclotron-harmonic waves can be generated by the corkscrew device.

Experimental evidence of nonthermal acceleration of relativistic electrons by an intensive laser pulse

NASA Astrophysics Data System (ADS)

Kuramitsu, Y.; Nakanii, N.; Kondo, K.; Sakawa, Y.; Mori, Y.; Miura, E.; Tsuji, K.; Kimura, K.; Fukumochi, S.; Kashihara, M.; Tanimoto, T.; Nakamura, H.; Ishikura, T.; Takeda, K.; Tampo, M.; Kodama, R.; Kitagawa, Y.; Mima, K.; Tanaka, K. A.; Hoshino, M.; Takabe, H.

2011-02-01

Nonthermal acceleration of relativistic electrons is investigated with an intensive laser pulse. An energy distribution function of energetic particles in the universe or cosmic rays is well represented by a power-law spectrum, therefore, nonthermal acceleration is essential to understand the origin of cosmic rays. A possible candidate for the origin of cosmic rays is wakefield acceleration at relativistic astrophysical perpendicular shocks. The wakefield is considered to be excited by large-amplitude precursor light waves in the upstream of the shocks. Substituting an intensive laser pulse for the large amplitude light waves, we performed a model experiment of the shock environments in a laboratory plasma. An intensive laser pulse was propagated in a plasma tube created by imploding a hollow polystyrene cylinder, as the large amplitude light waves propagated in the upstream plasma at an astrophysical shock. Nonthermal electrons were generated, and the energy distribution functions of the electrons have a power-law component with an index of ~2. We described the detailed procedures to obtain the nonthermal components from data obtained by an electron spectrometer.

Jupiter radio bursts and particle acceleration

NASA Technical Reports Server (NTRS)

Desch, Michael D.

1994-01-01

Particle acceleration processes are important in understanding many of the Jovian radio and plasma wave emissions. However, except for the high-energy electrons that generate synchrotron emission following inward diffusion from the outer magnetosphere, acceleration processes in Jupiter's magnetosphere and between Jupiter and Io are poorly understood. We discuss very recent observations from the Ulysses spacecraft of two new Jovian radio and plamas wave emissions in which particle acceleration processes are important and have been addressed directly by complementary investigations. First, radio bursts known as quasi-periodic bursts have been observed in close association with a population of highly energetic electrons. Second, a population of much lower energy (keV range) electrons on auroral field lines can be shown to be responsible for the first observation of a Jovian plasma wave emission known as auroral hiss.

Extended screened exchange functional derived from transcorrelated density functional theory.

PubMed

Umezawa, Naoto

2017-09-14

We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.

Phase-breaking effect on polaron transport in organic conjugated polymers

DOE PAGES

Meng, Ruixuan; Yin, Sun; Zheng, Yujun; ...

2017-06-15

Despite intense investigations and many accepted viewpoints on theory and experiment, the coherent and incoherent carrier transport in organic semiconductors remains an unsettled topic due to the strong electron-phonon coupling. Based on the tight-binding Su-Schrieffer-Heeger (SSH) model combined with a non-adiabatic dynamics method, we study the effect of phase-breaking on polaron transport by introducing a group of phase-breaking factors into π-electron wave-functions in organic conjugated polymers. Two approaches are applied: the modification of the transfer integral and the phase-breaking addition to the wave-function. Within the former, it is found that a single site phase-breaking can trap a polaron. However, withmore » a larger regular phase-breaking a polaron becomes more delocalized and lighter. Additionally, a group of disordered phase-breaking factors can make the polaron disperse in transport process. Within the latter approach, we show that the phase-breaking can render the delocalized state in valence band discrete and the state in the gap more localized. Consequently, the phase-breaking frequency and intensity can reduce the stability of a polaron. Furthermore, the phase-breaking in organic systems is the main factor that degrades the coherent transport and destroys the carrier stability.« less

Phase-breaking effect on polaron transport in organic conjugated polymers

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

Meng, Ruixuan; Yin, Sun; Zheng, Yujun

Despite intense investigations and many accepted viewpoints on theory and experiment, the coherent and incoherent carrier transport in organic semiconductors remains an unsettled topic due to the strong electron-phonon coupling. Based on the tight-binding Su-Schrieffer-Heeger (SSH) model combined with a non-adiabatic dynamics method, we study the effect of phase-breaking on polaron transport by introducing a group of phase-breaking factors into π-electron wave-functions in organic conjugated polymers. Two approaches are applied: the modification of the transfer integral and the phase-breaking addition to the wave-function. Within the former, it is found that a single site phase-breaking can trap a polaron. However, withmore » a larger regular phase-breaking a polaron becomes more delocalized and lighter. Additionally, a group of disordered phase-breaking factors can make the polaron disperse in transport process. Within the latter approach, we show that the phase-breaking can render the delocalized state in valence band discrete and the state in the gap more localized. Consequently, the phase-breaking frequency and intensity can reduce the stability of a polaron. Furthermore, the phase-breaking in organic systems is the main factor that degrades the coherent transport and destroys the carrier stability.« less

Effect of normalized plasma frequency on electron phase-space orbits in a free-electron laser

NASA Astrophysics Data System (ADS)

Ji, Yu-Pin; Wang, Shi-Jian; Xu, Jing-Yue; Xu, Yong-Gen; Liu, Xiao-Xu; Lu, Hong; Huang, Xiao-Li; Zhang, Shi-Chang

2014-02-01

Irregular phase-space orbits of the electrons are harmful to the electron-beam transport quality and hence deteriorate the performance of a free-electron laser (FEL). In previous literature, it was demonstrated that the irregularity of the electron phase-space orbits could be caused in several ways, such as varying the wiggler amplitude and inducing sidebands. Based on a Hamiltonian model with a set of self-consistent differential equations, it is shown in this paper that the electron-beam normalized plasma frequency functions not only couple the electron motion with the FEL wave, which results in the evolution of the FEL wave field and a possible power saturation at a large beam current, but also cause the irregularity of the electron phase-space orbits when the normalized plasma frequency has a sufficiently large value, even if the initial energy of the electron is equal to the synchronous energy or the FEL wave does not reach power saturation.

Longitudinal dielectric function and dispersion relation of electrostatic waves in relativistic plasmas

NASA Astrophysics Data System (ADS)

Touil, B.; Bendib, A.; Bendib-Kalache, K.

2017-02-01

The longitudinal dielectric function is derived analytically from the relativistic Vlasov equation for arbitrary values of the relevant parameters z = m c 2 / T , where m is the rest electron mass, c is the speed of light, and T is the electron temperature in energy units. A new analytical approach based on the Legendre polynomial expansion and continued fractions was used. Analytical expression of the electron distribution function was derived. The real part of the dispersion relation and the damping rate of electron plasma waves are calculated both analytically and numerically in the whole range of the parameter z . The results obtained improve significantly the previous results reported in the literature. For practical purposes, explicit expressions of the real part of the dispersion relation and the damping rate in the range z > 30 and strongly relativistic regime are also proposed.

Runaway electrons in tokamaks

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

Liu, Chang

The generation of runaway electrons is a complex and important phenomenon that impacts many areas of plasma physics. Due to the decrease of electron collision frequency with increasing velocity, electrons under strong electric field can experience unlimited “runaway” acceleration. In tokamaks, runaway electrons can be produced in disruptions, due to the strong inductive electric field formed as the thermal energy of plasma gets rapidly lost. This population of runaway electrons can undergo an exponential growth, denoted the runaway electron avalanche, due to hard collisions between relativistic runaway electrons and low energy electrons. It is predicted that in a large tokamakmore » device like the International Thermonuclear Experimental Reactor (ITER), a runway electron beam generated in a disruption event can potentially cause severe damage to the device, which poses a significant challenge for ITER to achieve its mission. It is therefore extremely important to seek an effective mitigation mechanism for runaway electrons. Experimental efforts have been made to study the properties of runaway electrons in tokamaks, including their generation, diffusion, and radiation. In order to understand these experimental results, extensive theoretical and simulation studies of runaway electron physics are required. The main topic of this thesis is to study the wave particle interaction associated with runaway electron beams in tokamaks. The runaway electrons can emit and absorb electromagnetic waves through resonances, and can be diffused in momentum space by the waves. Initially, we address the Cherenkov radiation of runaway electrons, which originates from the polarization of the plasma medium. The energy and momentum loss of the Cherenkov radiation can be modeled by adding a correction to the Coulomb logarithm in the collisional drag force. Subsequently, we address pitch angle scattering caused by normal modes in the plasma, which are driven unstable by the anisotropicity of the runaway electron beam. The fluctuating electromagnetic fields are found to act as a seed for the unstable normal modes. Numerical simulations show that the pitch angle scattering effect from the normal modes, mainly whistler waves, can be significantly larger than that from collisional pitch angle scattering. Finally, we present a synthetic diagnostic tool we developed to calculate the electron cyclotron emission (ECE) from the runaway electrons, and successfully reproduce the prompt growth of the ECE signal observed in DIII-D quiescent runaway electron (QRE) experiments. Within the thesis, we also present the application of the adjoint method to runaway electron research, and show the calculations of the runaway probability function (RPF) and the expected loss time (ELT). These calculations not only help depict the dynamics of runaway electrons in momentum space, but also can be used to efficiently calculate experimentally relevant quantities such as the critical electric field for runaway electron avalanche and the avalanche growth rate.« less

Applications of the diffraction and interference of light and electronic waves

NASA Astrophysics Data System (ADS)

Bahrim, Cristian; Lanning, Robert

2010-10-01

As part of a NSF sponsored program, called STAIRSTEP, at Lamar University we work on improving the basic knowledge of our physics majors in topics with broader impact in various areas of science and engineering [1]. The purpose is to facilitate a deeper understanding of some fundamental concepts in the field of optics through hands-on experience [2]. We choose to study the interference/diffraction of light and matter waves, because of its fundamental importance in physics with many applications. We target multiple goals in our field of study such as to understand the formation of electronic waves (wave packets) and their interaction with atoms in crystals (electron diffraction); the Fourier analysis of light with applications in spectroscopy, etc. We can show that a crystal lattice Fourier transforms the sinusoidal waves associated to free electrons fired toward the crystal. Our studies led to a simple and instructive recipe for discovering the arrangement of atoms in crystals from the analysis of the diffraction patterns produced by radiation or by electrons transmitted through crystals. [1] Doerschuk P. et al., 39th ASEE/IEEE Frontiers in Education Conference, San Antonio 2009, M3F-1. [2] Bahrim C, Innovation 2006 -- World Innovations in Engineering Education and Research, Chapter 17, iNEER Innovation Series, ISBN 0-9741252-5-3.

Free-Free Transitions in the Presence of Laser Fields and Debye Potential at Very Low Incident Electron Energies

NASA Technical Reports Server (NTRS)

Bhatia, Anand

2012-01-01

We study the free-free transition in electron-helium ion in the ground state and embedded in a Debye potential in the presence of an external laser field at very low incident electron energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen as monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing Volkov wave function for it. The scattering wave function for the incident electron on the target embedded in a Debye potential is solved numerically by taking into account the effect of electron exchange. We calculate the laser-assisted differential and total cross sections for free-free transition for absorption/emission of a single photon or no photon exchange. The results will be presented at the conference.

Extracting electron transfer coupling elements from constrained density functional theory

NASA Astrophysics Data System (ADS)

Wu, Qin; Van Voorhis, Troy

2006-10-01

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

Observation of Hamiltonian chaos and its control in wave particle interaction

NASA Astrophysics Data System (ADS)

Doveil, F.; Macor, A.; Aïssi, A.

2007-12-01

Wave-particle interactions are central in plasma physics. They can be studied in a traveling wave tube (TWT) to avoid intrinsic plasma noise. This led to detailed experimental analysis of the self-consistent interaction between unstable waves and an either cold or warm beam. More recently a test cold electron beam has been used to observe its non-self-consistent interaction with externally excited wave(s). The velocity distribution function of the electron beam is recorded with a trochoidal energy analyzer at the output of the TWT. An arbitrary waveform generator is used to launch a prescribed spectrum of waves along the slow wave structure (a 4 m long helix) of the TWT. The nonlinear synchronization of particles by a single wave responsible for Landau damping is observed. The resonant velocity domain associated with a single wave is also observed, as well as the transition to large scale chaos when the resonant domains of two waves and their secondary resonances overlap. This transition exhibits a 'devil's staircase' behavior when increasing the excitation amplitude in agreement with numerical simulation. A new strategy for control of chaos by building barriers of transport which prevent electrons from escaping from a given velocity region as well as its robustness are successfully tested. The underlying concepts extend far beyond the field of electron devices and plasma physics.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

High-harmonic fast magnetosonic wave coupling, propagation, and heating in a spherical torus plasma

NASA Astrophysics Data System (ADS)

Menard, J.; Majeski, R.; Kaita, R.; Ono, M.; Munsat, T.; Stutman, D.; Finkenthal, M.

1999-05-01

A novel rotatable two-strap antenna has been installed in the current drive experiment upgrade (CDX-U) [T. Jones, Ph.D. thesis, Princeton University (1995)] in order to investigate high-harmonic fast wave coupling, propagation, and electron heating as a function of strap angle and strap phasing in a spherical torus plasma. Radio-frequency-driven sheath effects are found to fit antenna loading trends at very low power and become negligible above a few kilowatts. At sufficiently high power, the measured coupling efficiency as a function of strap angle is found to agree favorably with cold plasma wave theory. Far-forward microwave scattering from wave-induced density fluctuations in the plasma core tracks the predicted fast wave loading as the antenna is rotated. Signs of electron heating during rf power injection have been observed in CDX-U with central Thomson scattering, impurity ion spectroscopy, and Langmuir probes. While these initial results appear promising, damping of the fast wave on thermal ions at high ion-cyclotron-harmonic number may compete with electron damping at sufficiently high ion β—possibly resulting in a significantly reduced current drive efficiency and production of a fast ion population. Preliminary results from ray-tracing calculations which include these ion damping effects are presented.

Localization of holes near charged defects in orbitally degenerate, doped Mott insulators

NASA Astrophysics Data System (ADS)

Avella, Adolfo; Oleś, Andrzej M.; Horsch, Peter

2018-05-01

We study the role of charged defects, disorder and electron-electron (e-e) interactions in a multiband model for t2g electrons in vanadium perovskites R1-xCaxVO3 (R = La,…,Y). By means of unrestricted Hartree-Fock calculations, we find that the atomic multiplet structure persists up to 50% Ca doping. Using the inverse participation number, we explore the degree of localization and its doping dependence for all electronic states. The observation of strongly localized wave functions is consistent with our conjecture that doped holes form spin-orbital polarons that are strongly bound to the charged Ca2+ defects. Interestingly, the long-range e-e interactions lead to a discontinuity in the wave function size across the chemical potential, where the electron removal states are more localized than the addition states.

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

PubMed

Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

2016-07-12

A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.

Tin monochalcogenide heterostructures as mechanically rigid infrared band gap semiconductors

NASA Astrophysics Data System (ADS)

Özçelik, V. Ongun; Fathi, Mohammad; Azadani, Javad G.; Low, Tony

2018-05-01

Based on first-principles density functional calculations, we show that SnS and SnSe layers can form mechanically rigid heterostructures with the constituent puckered or buckled monolayers. Due to the strong interlayer coupling, the electronic wave functions of the conduction and valence band edges are delocalized across the heterostructure. The resultant band gaps of the heterostructures reside in the infrared region. With strain engineering, the heterostructure band gap undergoes a transition from indirect to direct in the puckered phase. Our results show that there is a direct correlation between the electronic wave function and the mechanical rigidity of the layered heterostructure.

Calculation of plasma dielectric response in inhomogeneous magnetic field near electron cyclotron resonance

NASA Astrophysics Data System (ADS)

Evstatiev, Evstati; Svidzinski, Vladimir; Spencer, Andy; Galkin, Sergei

2014-10-01

Full wave 3-D modeling of RF fields in hot magnetized nonuniform plasma requires calculation of nonlocal conductivity kernel describing the dielectric response of such plasma to the RF field. In many cases, the conductivity kernel is a localized function near the test point which significantly simplifies numerical solution of the full wave 3-D problem. Preliminary results of feasibility analysis of numerical calculation of the conductivity kernel in a 3-D hot nonuniform magnetized plasma in the electron cyclotron frequency range will be reported. This case is relevant to modeling of ECRH in ITER. The kernel is calculated by integrating the linearized Vlasov equation along the unperturbed particle's orbits. Particle's orbits in the nonuniform equilibrium magnetic field are calculated numerically by one of the Runge-Kutta methods. RF electric field is interpolated on a specified grid on which the conductivity kernel is discretized. The resulting integrals in the particle's initial velocity and time are then calculated numerically. Different optimization approaches of the integration are tested in this feasibility analysis. Work is supported by the U.S. DOE SBIR program.

Particle energy distributions and metastable atoms in transient low pressure interpulse microwave plasma

NASA Astrophysics Data System (ADS)

Pandey, Shail; Nath Patel, Dudh; Ram Baitha, Anuj; Bhattacharjee, Sudeep

2015-12-01

The electron energies and its distribution function are measured in non-equilibrium transient pulsed microwave plasmas in the interpulse regime using a retarding field electron energy analyzer. The plasmas are driven to different initial conditions by varying the electromagnetic (EM) wave pulse duration, peak power, or the wave frequency. Two cases of wave excitation are investigated: (i) short-pulse (pulse duration, t w ~ 1 μs), high-power (~60 kW) waves of 9.45 GHz and (ii) medium-pulse (t w ~ 20 μs), and moderate power waves of ~3 kW at 2.45 GHz. It is found that high-power, short-duration pulses lead to a significantly different electron energy probability function (EEPF) in the interpulse phase—a Maxwellian with a bump on the tail, although the average energy per pulse (~60 mJ) is maintained the same in the two modes of wave excitation. Electrons with energies  >250 eV are found to exist in the discharge in the both cases. Another subset of experiments is performed to delineate the effect of the wave frequency and the peak power on EEPF. A traveling wave tube (TWT) amplifier based microwave source for generating pulsed plasma (t w  =  230 μs) in a wide frequency range (6-18 GHz) is employed for this purpose. Further experiments on measurements of metastable density using optical emission spectroscopy and ion energy analyzer have been carried out. By tailoring the EEPF of the transient plasma and metastable densities, new applications in plasma processing, chemistry and biology can be realized in the interpulse phase of the discharge.

Acceleration of Relativistic Electrons: A Comparison of Two Models

NASA Astrophysics Data System (ADS)

Green, J. C.; Kivelson, M. G.

2001-12-01

Observations of relativistic electron fluxes show order of magnitude increases during some geomagnetic storms. Many electron acceleration models have been proposed to explain the flux enhancements but attempts to validate these models have yielded ambiguous results. Here we examine two models of electron acceleration, radial diffusion via enhanced ULF wave activity [Elkington et al.,1999] and acceleration by resonant interaction with whistler waves[Summers,1998; Roth et al.,1999]. Two methods are used to compare observations with features predicted by the models. First, the evolution of phase space density as a function of L during flux enhancement events is evaluated. The phase space density (PSD) is calculated at constant first, second and third adiabatic invariants using data obtained by the CEPPAD-HIST instrument and the MFE instrument onboard the Polar spacecraft. Liouville's theorem states that PSD calculated at constant adiabatic invariants does not change with time unless some mechanism violates one of the invariants. The radial diffusion model predicts that only the flux invariant will be violated during the acceleration process while acceleration by whistler waves violates the first invariant. Therefore, the two models predict a different evolution of the PSD as a function of time and L. Previous examinations of the evolution of PSD have yielded ambiguous results because PSD calculations are highly dependent on the global accuracy of magnetic field models. We examine the PSD versus L profiles for a series of geomagnetic storms and in addition determine how errors in the Tsyganenko 96 field model affect the results by comparing the measured magnetic field to the model magnetic field used in the calculations. Second, the evolution of the relativistic electron pitch angle distributions is evaluated. Previous studies of pitch angle distributions were limited because few spacecraft have the necessary instrumentation and global coverage. The CEPPAD-HIST instrument measures 16 look directions and along with measurements from the MFE experiment allows calculation of complete pitch angle distributions. The evolving orbit of the Polar spacecraft over the 6 years mission has given measurements over a wide range of L and local time. Using data extending over the entire mission we use superposed epoch analysis to examine the evolution of pitch angle distributions during flux enhancement events as a function of L, magnetic local time, and storm phase.

Generation of lower and upper bands of electrostatic electron cyclotron harmonic waves in the Van Allen radiation belts

DOE PAGES

Zhou, Qinghua; Xiao, Fuliang; Yang, Chang; ...

2017-05-22

Electrostatic electron cyclotron harmonic (ECH) waves generated by the electron loss cone distribution can produce efficient scattering loss of plasma sheet electrons, which has a significant effect on the dynamics in the outer magnetosphere. Here we report two ECH emission events around the same location L≈ 5.7–5.8, MLT ≈ 12 from Van Allen Probes on 11 February (event A) and 9 January 2014 (event B), respectively. The spectrum of ECH waves was centered at the lower half of the harmonic bands during event A, but the upper half during event B. The observed electron phase space density in both eventsmore » is fitted by the subtracted bi-Maxwellian distribution, and the fitting functions are used to evaluate the local growth rates of ECH waves based on a linear theory for homogeneous plasmas. ECH waves are excited by the loss cone instability of 50 eV–1 keV electrons in the lower half of harmonic bands in the low-density plasmasphere in event A, and 1–10 keV electrons in the upper half of harmonic bands in a relatively high-density region in event B. Here, the current results successfully explain observations and provide a first direct evidence on how ECH waves are generated in the lower and upper half of harmonic frequency bands.« less

Generation of lower and upper bands of electrostatic electron cyclotron harmonic waves in the Van Allen radiation belts

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

Zhou, Qinghua; Xiao, Fuliang; Yang, Chang

Electrostatic electron cyclotron harmonic (ECH) waves generated by the electron loss cone distribution can produce efficient scattering loss of plasma sheet electrons, which has a significant effect on the dynamics in the outer magnetosphere. Here we report two ECH emission events around the same location L≈ 5.7–5.8, MLT ≈ 12 from Van Allen Probes on 11 February (event A) and 9 January 2014 (event B), respectively. The spectrum of ECH waves was centered at the lower half of the harmonic bands during event A, but the upper half during event B. The observed electron phase space density in both eventsmore » is fitted by the subtracted bi-Maxwellian distribution, and the fitting functions are used to evaluate the local growth rates of ECH waves based on a linear theory for homogeneous plasmas. ECH waves are excited by the loss cone instability of 50 eV–1 keV electrons in the lower half of harmonic bands in the low-density plasmasphere in event A, and 1–10 keV electrons in the upper half of harmonic bands in a relatively high-density region in event B. Here, the current results successfully explain observations and provide a first direct evidence on how ECH waves are generated in the lower and upper half of harmonic frequency bands.« less

On the importance of local orbitals using second energy derivatives for d and f electrons

NASA Astrophysics Data System (ADS)

Karsai, Ferenc; Tran, Fabien; Blaha, Peter

2017-11-01

The all-electron linearized augmented plane wave (LAPW) methods are among the most accurate to solve the Kohn-Sham equations of density functional theory for periodic solids. In the LAPW methods, the unit cell is partitioned into spheres surrounding the atoms, inside which the wave functions are expanded into spherical harmonics, and the interstitial region, where the wave functions are expanded in Fourier series. Recently, Michalicek et al. (2013) reported an analysis of the so-called linearization error, which is inherent to the basis functions inside the spheres, and advocated the use of local orbital basis functions involving the second energy derivative of the radial part (HDLO). In the present work, we report the implementation of such basis functions into the WIEN2k code, and discuss in detail the improvement in terms of accuracy. From our tests, which involve atoms from the whole periodic table, it is concluded that for ground-state properties (e.g., equilibrium volume) the use of HDLO is necessary only for atoms with d or f electrons in the valence and large atomic spheres. For unoccupied states which are not too high above the Fermi energy, HDLO systematically improve the band structure, which may be of importance for the calculation of optical properties.

Application of P-wave hybrid theory to the scattering of electrons from He+ and resonances in He and H-

NASA Astrophysics Data System (ADS)

Bhatia, A. K.

2012-09-01

The P-wave hybrid theory of electron-hydrogen elastic scattering [Bhatia, Phys. Rev. A10.1103/PhysRevA.85.052708 85, 052708 (2012)] is applied to the P-wave scattering from He ion. In this method, both 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. The short-range-correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia [Phys. Rev. A10.1103/PhysRevA.69.032714 69, 032714 (2004)]. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only a 20-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts. The lowest P-wave resonances in He atom and hydrogen ion have also been calculated and compared with the results obtained using the Feshbach projection operator formalism [Bhatia and Temkin, Phys. Rev. A10.1103/PhysRevA.11.2018 11, 2018 (1975)] and also with the results of other calculations. 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, bound states, and the continuum in which these resonances are embedded.

The happy marriage between electron-phonon superconductivity and Mott physics in Cs3C60: A first-principle phase diagram

NASA Astrophysics Data System (ADS)

Capone, Massimo; Nomura, Yusuke; Sakai, Shiro; Giovannetti, Gianluca; Arita, Ryotaro

The phase diagram of doped fullerides like Cs3C60 as a function of the spacing between fullerene molecules is characterized by a first-order transition between a Mott insulator and an s-wave superconductor with a dome-shaped behavior of the critical temperature. By means of an ab-initio modeling of the bandstructure, the electron-phonon interaction and the interaction parameter and a Dynamical Mean-Field Theory solution, we reproduce the phase diagram and demonstrate that phonon superconductivity benefits from strong correlations confirming earlier model predictions. The role of correlations is manifest also in infrared measurements carried out by L. Baldassarre. The superconducting phase shares many similarities with ''exotic'' superconductors with electronic pairing, suggesting that the anomalies in the ''normal'' state, rather than the pairing glue, can be the real common element unifying a wide family of strongly correlated superconductors including cuprates and iron superconductors

Correlated electron-nuclear dynamics with conditional wave functions.

PubMed

Albareda, Guillermo; Appel, Heiko; Franco, Ignacio; Abedi, Ali; Rubio, Angel

2014-08-22

The molecular Schrödinger equation is rewritten in terms of nonunitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear) trajectories. This scheme is exact and does not rely on the tracing out of degrees of freedom. Hence, the use of trajectory-based statistical techniques can be exploited to circumvent the calculation of the computationally demanding Born-Oppenheimer potential-energy surfaces and nonadiabatic coupling elements. The concept of the potential-energy surface is restored by establishing a formal connection with the exact factorization of the full wave function. This connection is used to gain insight from a simplified form of the exact propagation scheme.

Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

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

Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru

We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understandmore » dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.« less

A novel quantum-mechanical interpretation of the Dirac equation

NASA Astrophysics Data System (ADS)

K-H Kiessling, M.; Tahvildar-Zadeh, A. S.

2016-04-01

A novel interpretation is given of Dirac’s ‘wave equation for the relativistic electron’ as a quantum-mechanical one-particle equation. In this interpretation the electron and the positron are merely the two different ‘topological spin’ states of a single more fundamental particle, not distinct particles in their own right. The new interpretation is backed up by the existence of such ‘bi-particle’ structures in general relativity, in particular the ring singularity present in any spacelike section of the spacetime singularity of the maximal-analytically extended, topologically non-trivial, electromagnetic Kerr-Newman (KN)spacetime in the zero-gravity limit (here, ‘zero-gravity’ means the limit G\\to 0, where G is Newton’s constant of universal gravitation). This novel interpretation resolves the dilemma that Dirac’s wave equation seems to be capable of describing both the electron and the positron in ‘external’ fields in many relevant situations, while the bi-spinorial wave function has only a single position variable in its argument, not two—as it should if it were a quantum-mechanical two-particle wave equation. A Dirac equation is formulated for such a ring-like bi-particle which interacts with a static point charge located elsewhere in the topologically non-trivial physical space associated with the moving ring particle, the motion being governed by a de Broglie-Bohm type law extracted from the Dirac equation. As an application, the pertinent general-relativistic zero-gravity hydrogen problem is studied in the usual Born-Oppenheimer approximation. Its spectral results suggest that the zero-G KN magnetic moment be identified with the so-called ‘anomalous magnetic moment of the physical electron,’ not with the Bohr magneton, so that the ring radius is only a tiny fraction of the electron’s reduced Compton wavelength.

Using magnons to probe spintronic materials properties

NASA Astrophysics Data System (ADS)

McMichael, Robert

2012-02-01

For many spin-based electronic devices, from the read sensors in modern hard disk drives to future spintronic logic concepts, the device physics originates in spin polarized currents in ferromagnetic metals. In this talk, I will describe a novel ``Spin Wave Doppler'' method that uses the interaction of spin waves with spin-polarized currents to determine the spin drift velocity and the spin current polarization [1]. Owing to differences between the band structures of majority-spin and minority-spin electrons, the electrical current also carries an angular momentum current and magnetic moment current. Passing these coupled currents though a magnetic wire changes the linear excitations of the magnetization, i.e spin waves. Interestingly, the excitations can be described as drifting ``downstream'' with the electron flow. We measure this drift velocity by monitoring the spin-wave-mediated transmission between pairs of periodically patterned antennas on magnetic wires as a function of current density in the wire. The transmission frequency resonance shifts by 2πδf = vk where the drift velocity v is proportional to both the current density and the current polarization P. I will discuss measurements of the spin polarization of the current in Ni80Fe20 [2], and novel alloys (CoFe)1-xGax [3] and (Ni80Fe20)1-xGdx [4]. [4pt] [1] V. Vlaminck and M. Bailleul, Science, 322, 410 (2008) [0pt] [2] M. Zhu, C. L. Dennis, and R. D. McMichael, Phys. Rev. B, 81, 140407 (2010). [0pt] [3] M. Zhu, B. D. Soe, R. D. McMichael, M. J. Carey, S. Maat, and J. R. Childress, Appl. Phys. Lett., 98, 072510 (2011). [0pt] [4] R. L. Thomas, M. Zhu, C. L. Dennis, V. Misra and R. D. McMichael, J. Appl. Phys., 110, 033902 (2011).

Convergent close coupling versus the generalized Sturmian function approach: Wave-function analysis

NASA Astrophysics Data System (ADS)

Ambrosio, M.; Mitnik, D. M.; Gasaneo, G.; Randazzo, J. M.; Kadyrov, A. S.; Fursa, D. V.; Bray, I.

2015-11-01

We compare the physical information contained in the Temkin-Poet (TP) scattering wave function representing electron-impact ionization of hydrogen, calculated by the convergent close-coupling (CCC) and generalized Sturmian function (GSF) methodologies. The idea is to show that the ionization cross section can be extracted from the wave functions themselves. Using two different procedures based on hyperspherical Sturmian functions we show that the transition amplitudes contained in both GSF and CCC scattering functions lead to similar single-differential cross sections. The single-continuum channels were also a subject of the present studies, and we show that the elastic and excitation amplitudes are essentially the same as well.

Towards an exact factorization of the molecular wave function

NASA Astrophysics Data System (ADS)

Parashar, Shubham; Sajeev, Y.; Ghosh, Swapan K.

2015-10-01

An exact single-product factorisation of the molecular wave function for the timedependent Schrödinger equation is investigated by using an ansatz involving a phase factor. By using the Frenkel variational method, we obtain the Schrödinger equations for the electronic and nuclear wave functions. The concept of a potential energy surface (PES) is retained by introducing a modified Hamiltonian as suggested earlier by Cederbaum. The parameter ω in the phase factor is chosen such that the equations of motion retain the physically appealing Born- Oppenheimer-like form, and is therefore unique.

Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

1994-01-01

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

Pump-dump iterative squeezing of vibrational wave packets.

PubMed

Chang, Bo Y; Sola, Ignacio R

2005-12-22

The free motion of a nonstationary vibrational wave packet in an electronic potential is a source of interesting quantum properties. In this work we propose an iterative scheme that allows continuous stretching and squeezing of a wave packet in the ground or in an excited electronic state, by switching the wave function between both potentials with pi pulses at certain times. Using a simple model of displaced harmonic oscillators and delta pulses, we derive the analytical solution and the conditions for its possible implementation and optimization in different molecules and electronic states. We show that the main constraining parameter is the pulse bandwidth. Although in principle the degree of squeezing (or stretching) is not bounded, the physical resources increase quadratically with the number of iterations, while the achieved squeezing only increases linearly.

Fiber-optic delay-line stabilization of heterodyne optical signal generator and method using same

NASA Technical Reports Server (NTRS)

Logan, Ronald T. (Inventor)

1997-01-01

The present invention is a laser heterodyne frequency generator system with a stabilizer for use in the microwave and millimeter-wave frequency ranges utilizing a photonic mixer as a photonic phase detector in a stable optical fiber delay-line. Phase and frequency fluctuations of the heterodyne laser signal generators are stabilized at microwave and millimeter wave frequencies by a delay line system operating as a frequency discriminator. The present invention is free from amplifier and mixer 1/.function. noise at microwave and millimeter-wave frequencies that typically limit phase noise performance in electronic cavity stabilized electronic oscillators. Thus, 1/.function. noise due to conventional mixers is eliminated and stable optical heterodyne generation of electrical signals is achieved.

SUPRATHERMAL SOLAR WIND ELECTRONS AND LANGMUIR TURBULENCE

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

Kim, Sunjung; Yoon, Peter H.; Choe, G. S.

2016-09-01

The steady-state model recently put forth for the solar wind electron velocity distribution function during quiet time conditions, was originally composed of three population electrons (core, halo, and superhalo) with the core remaining nonresonant with any plasma waves while the halo and superhalo separately maintained steady-state resonance with whistler- and Langmuir-frequency range fluctuations, respectively. However, a recent paper demonstrates that whistler-range fluctuations in fact have no significant contribution. The present paper represents a consummation of the model in that a self-consistent model of the suprathermal electron population, which encompasses both the halo and the superhalo, is constructed solely on themore » basis of the Langmuir fluctuation spectrum. Numerical solutions to steady-state particle and wave kinetic equations are obtained on the basis of an initial trial electron distribution and Langmuir wave spectrum. Such a finding offers a self-consistent explanation for the observed steady-state electron distribution in the solar wind.« less

Turbulent Equilibria for Charged Particles in Space

NASA Astrophysics Data System (ADS)

Yoon, Peter

2017-04-01

The solar wind electron distribution function is apparently composed of several components including non-thermal tail population. The electron distribution that contains energetic tail feature is well fitted with the kappa distribution function. The solar wind protons also possess quasi power-law tail distribution function that is well fitted with an inverse power law model. The present paper discusses the latest theoretical development regarding the dynamical steady-state solution of electrons and Langmuir turbulence that are in turbulent equilibrium. According to such a theory, the Maxwellian and kappa distribution functions for the electrons emerge as the only two possible solution that satisfy the steady-state weak turbulence plasma kinetic equation. For the proton inverse power-law tail problem, a similar turbulent equilibrium solution can be conceived of, but instead of high-frequency Langmuir fluctuation, the theory involves low-frequency kinetic Alfvenic turbulence. The steady-state solution of the self-consistent proton kinetic equation and wave kinetic equation for Alfvenic waves can be found in order to obtain a self-consistent solution for the inverse power law tail distribution function.

An exact solution to the relativistic equation of motion of a charged particle driven by a linearly polarized electromagnetic wave

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1988-01-01

An exact analytic solution is found for a basic electromagnetic wave-charged particle interaction by solving the nonlinear equations of motion. The particle position, velocity, and corresponding time are found to be explicit functions of the total phase of the wave. Particle position and velocity are thus implicit functions of time. Applications include describing the motion of a free electron driven by an intense laser beam..

The Effect of Background Plasma Temperature on Growth and Damping of Whistler Mode Wave Power in the Earth's Magnetosphere

NASA Astrophysics Data System (ADS)

Maxworth, A. S.; Golkowski, M.; Malaspina, D.; Jaynes, A. N.

2017-12-01

Whistler mode waves play a dominant role in the energy dynamics of the Earth's magnetosphere. Trajectory of whistler mode waves can be predicted by raytracing. Raytracing is a numerical method which solves the Haselgrove's equations at each time step taking the background plasma parameters in to account. The majority of previous raytracing work was conducted assuming a cold (0 K) background magnetospheric plasma. Here we perform raytracing in a finite temperature plasma with background electron and ion temperatures of a few eV. When encountered with a high energy (>10 keV) electron distribution, whistler mode waves can undergo a power attenuation and/or growth, depending on resonance conditions which are a function of wave frequency, wave normal angle and particle energy. In this work we present the wave power attenuation and growth analysis of whistler mode waves, during the interaction with a high energy electron distribution. We have numerically modelled the high energy electron distribution as an isotropic velocity distribution, as well as an anisotropic bi-Maxwellian distribution. Both cases were analyzed with and without the temperature effects for the background magnetospheric plasma. Finally we compare our results with the whistler mode energy distribution obtained by the EMFISIS instrument hosted at the Van Allen Probe spacecraft.

Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics

NASA Astrophysics Data System (ADS)

Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo

2014-03-01

While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.

Quantum many-body effects in x-ray spectra efficiently computed using a basic graph algorithm

NASA Astrophysics Data System (ADS)

Liang, Yufeng; Prendergast, David

2018-05-01

The growing interest in using x-ray spectroscopy for refined materials characterization calls for an accurate electronic-structure theory to interpret the x-ray near-edge fine structure. In this work, we propose an efficient and unified framework to describe all the many-electron processes in a Fermi liquid after a sudden perturbation (such as a core hole). This problem has been visited by the Mahan-Noziéres-De Dominicis (MND) theory, but it is intractable to implement various Feynman diagrams within first-principles calculations. Here, we adopt a nondiagrammatic approach and treat all the many-electron processes in the MND theory on an equal footing. Starting from a recently introduced determinant formalism [Phys. Rev. Lett. 118, 096402 (2017), 10.1103/PhysRevLett.118.096402], we exploit the linear dependence of determinants describing different final states involved in the spectral calculations. An elementary graph algorithm, breadth-first search, can be used to quickly identify the important determinants for shaping the spectrum, which avoids the need to evaluate a great number of vanishingly small terms. This search algorithm is performed over the tree-structure of the many-body expansion, which mimics a path-finding process. We demonstrate that the determinantal approach is computationally inexpensive even for obtaining x-ray spectra of extended systems. Using Kohn-Sham orbitals from two self-consistent fields (ground and core-excited state) as input for constructing the determinants, the calculated x-ray spectra for a number of transition metal oxides are in good agreement with experiments. Many-electron aspects beyond the Bethe-Salpeter equation, as captured by this approach, are also discussed, such as shakeup excitations and many-body wave function overlap considered in Anderson's orthogonality catastrophe.

Application of Wave Distribution Function Method to the ERG/PWE Data

NASA Astrophysics Data System (ADS)

Ota, M.; Kasahara, Y.; Matsuda, S.; Kojima, H.; Matsuoka, A.; Hikishima, M.; Kasaba, Y.; Ozaki, M.; Yagitani, S.; Tsuchiya, F.; Kumamoto, A.

2017-12-01

The ERG (Arase) satellite was launched on 20 December 2016 to study acceleration and loss mechanisms of relativistic electrons in the Earth's magnetosphere. The Plasma Wave Experiment (PWE), which is one of the science instruments on board the ERG satellite, measures electric field and magnetic field. The PWE consists of three sub-systems; EFD (Electric Field Detector), OFA/WFC (Onboard Frequency Analyzer and Waveform Capture), and HFA (High Frequency Analyzer).The OFA/WFC measures electromagnetic field spectra and raw waveforms in the frequency range from few Hz to 20 kHz. The OFA produces three kind of data; OFA-SPEC (power spectrum), OFA-MATRIX (spectral matrix), and OFA-COMPLEX (complex spectrum). The OFA-MATRIX measures ensemble averaged complex cross-spectra of two electric field components, and of three magnetic field components. The OFA-COMPLEX measures instantaneous complex spectra of electric and magnetic fields. These data are produced every 8 seconds in the nominal mode, and it can be used for polarization analysis and wave propagation direction finding.In general, spectral matrix composed by cross-spectra of observed signals is used for direction finding, and many algorithms have been proposed. For example, Means method and SVD method can be applied on the assumption that the spectral matrix is consists of a single plane wave, while wave distribution function (WDF) method is applicable even to the data in which multiple numbers of plane waves are simultaneously included. In this presentation, we introduce the results when the WDF method is applied to the ERG/PWE data.

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

PubMed

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

2015-01-13

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

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

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

Klinkusch, Stefan; Tremblay, Jean Christophe

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electronmore » ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.« less

General theory of feedback control of a nuclear spin ensemble in quantum dots

NASA Astrophysics Data System (ADS)

Yang, Wen; Sham, L. J.

2013-12-01

We present a microscopic theory of the nonequilibrium nuclear spin dynamics driven by the electron and/or hole under continuous-wave pumping in a quantum dot. We show the correlated dynamics of the nuclear spin ensemble and the electron and/or hole under optical excitation as a quantum feedback loop and investigate the dynamics of the many nuclear spins as a nonlinear collective motion. This gives rise to three observable effects: (i) hysteresis, (ii) locking (avoidance) of the pump absorption strength to (from) the natural resonance, and (iii) suppression (amplification) of the fluctuation of weakly polarized nuclear spins, leading to prolonged (shortened) electron-spin coherence time. A single nonlinear feedback function is constructed which determines the different outcomes of the three effects listed above depending on the feedback being negative or positive. The general theory also helps to put in perspective the wide range of existing theories on the problem of a single electron spin in a nuclear spin bath.

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

NASA Astrophysics Data System (ADS)

Goings, Joshua James

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

A Hydrodynamic Model of Alfvénic Wave Heating in a Coronal Loop and Its Chromospheric Footpoints

NASA Astrophysics Data System (ADS)

Reep, Jeffrey W.; Russell, Alexander J. B.; Tarr, Lucas A.; Leake, James E.

2018-02-01

Alfvénic waves have been proposed as an important energy transport mechanism in coronal loops, capable of delivering energy to both the corona and chromosphere and giving rise to many observed features of flaring and quiescent regions. In previous work, we established that resistive dissipation of waves (ambipolar diffusion) can drive strong chromospheric heating and evaporation, capable of producing flaring signatures. However, that model was based on a simplified assumption that the waves propagate instantly to the chromosphere, an assumption that the current work removes. Via a ray-tracing method, we have implemented traveling waves in a field-aligned hydrodynamic simulation that dissipate locally as they propagate along the field line. We compare this method to and validate against the magnetohydrodynamics code Lare3D. We then examine the importance of travel times to the dynamics of the loop evolution, finding that (1) the ionization level of the plasma plays a critical role in determining the location and rate at which waves dissipate; (2) long duration waves effectively bore a hole into the chromosphere, allowing subsequent waves to penetrate deeper than previously expected, unlike an electron beam whose energy deposition rises in height as evaporation reduces the mean-free paths of the electrons; and (3) the dissipation of these waves drives a pressure front that propagates to deeper depths, unlike energy deposition by an electron beam.

Imaging the dynamics of free-electron Landau states

PubMed Central

Schattschneider, P.; Schachinger, Th.; Stöger-Pollach, M.; Löffler, S.; Steiger-Thirsfeld, A.; Bliokh, K. Y.; Nori, Franco

2014-01-01

Landau levels and states of electrons in a magnetic field are fundamental quantum entities underlying the quantum Hall and related effects in condensed matter physics. However, the real-space properties and observation of Landau wave functions remain elusive. Here we report the real-space observation of Landau states and the internal rotational dynamics of free electrons. States with different quantum numbers are produced using nanometre-sized electron vortex beams, with a radius chosen to match the waist of the Landau states, in a quasi-uniform magnetic field. Scanning the beams along the propagation direction, we reconstruct the rotational dynamics of the Landau wave functions with angular frequency ~100 GHz. We observe that Landau modes with different azimuthal quantum numbers belong to three classes, which are characterized by rotations with zero, Larmor and cyclotron frequencies, respectively. This is in sharp contrast to the uniform cyclotron rotation of classical electrons, and in perfect agreement with recent theoretical predictions. PMID:25105563

Theory of waves incoherently scattered

NASA Technical Reports Server (NTRS)

Bauer, P.

1974-01-01

Electromagnetic waves impinging upon a plasma at frequencies larger than the plasma frequency, suffer weak scattering. The scattering arises from the existence of electron density fluctuations. The received signal corresponds to a particular spatial Fourier component of the fluctuations, the wave vector of which is a function of the wavelength of the radiowave. Wavelengths short with respect to the Debye length of the medium relate to fluctuations due to non-interacting Maxwellian electrons, while larger wavelengths relate to fluctuations due to collective Coulomb interactions. In the latter case, the scattered signal exhibits a spectral distribution which is characteristic of the main properties of the electron and ion gases and, therefore, provides a powerful diagnosis of the state of the ionosphere.

Characteristics of pitch angle distributions of relativistic electrons under the interaction with Pc5 waves in the inner magnetosphere

NASA Astrophysics Data System (ADS)

Kamiya, K.; Seki, K.; Saito, S.; Amano, T.; Yoshizumi, M.

2017-12-01

Radial transport of relativistic electrons in the inner magnetosphere has been considered as one of acceleration mechanisms of the outer radiation belt electrons and can be driven by the drift resonance with ULF waves in the Pc5 frequency range. The maximum changes of the electron in the radial distance (L) due to the drift resonance depend on the electron energy, pitch angle, and Pc5 wave structure. Those dependences are expected to form the characteristic pitch angle distributions (PADs) as a function of L and electron energy. In this study, we investigate PADs of relativistic electrons due to the drift resonance with a monochromatic Pc5 wave by using two simulation models of the inner magnetosphere: GEMSIS-Ring Current (RC) and GEMSIS-Radiation Belt (RB) models. The GEMSIS-RB simulations calculate guiding center trajectories of relativistic electrons in electric and magnetic fields obtained from the GEMSIS-RC model, which simulates a monochromatic Pc5 wave propagation in the inner magnetosphere. The results show the characteristic PADs depending on the energy and L, which is explicable with the pitch angle dependence of resonance conditions. At a fixed location, those PADs can change from pancake (90°peaked) to butterfly (two peaks in oblique PAs) distributions as the transport by the monochromatic Pc5 wave progresses. These butterfly distributions are seen in the L range where electrons with lower PAs satisfy the resonance condition. It is also found that the lower PA electron with a fixed magnetic moment can be transported deeper inside because of the PA changes to larger values through the adiabatic transport, which enables them to satisfy the efficient resonance condition in wider L range compared to the 90 degrees PA electrons.

GIREP Conference in Israel: Oscillations and Waves and Current Problems in Physics Teaching (Weizmann Institute of Science, Rehovot, Israel, 19-24 August 1979).

ERIC Educational Resources Information Center

Mikelskis, Helmut

1980-01-01

Discusses oscillations and waves as a new topic for primary and secondary science curricula because of the many developments in the fields of optics and electronics. Outlines current problems in physics instruction under the headings of social aspects, disadvantaged pupils, and developing countries. (GS)

Cyclotron Acceleration of Relativistic Electrons through Landau Resonance with Obliquely Propagating Whistler Mode Chorus Emissions

NASA Astrophysics Data System (ADS)

Omura, Y.; Hsieh, Y. K.; Foster, J. C.; Erickson, P. J.; Kletzing, C.; Baker, D. N.

2017-12-01

A recent test particle simulation of obliquely propagating whistler mode wave-particle interaction [Hsieh and Omura, 2017] shows that the perpendicular wave electric field can play a significant role in trapping and accelerating relativistic electrons through Landau resonance. A further theoretical and numerical investigation verifies that there occurs nonlinear wave trapping of relativistic electrons by the nonlinear Lorentz force of the perpendicular wave magnetic field. An electron moving with a parallel velocity equal to the parallel phase velocity of an obliquely propagating wave basically see a stationary wave phase. Since the electron position is displaced from its gyrocenter by a distance ρ*sin(φ), where ρ is the gyroradius and φ is the gyrophase, the wave phase is modulated with the gyromotion, and the stationary wave fields as seen by the electron are expanded as series of Bessel functions Jn with phase variations n*φ. The J1 components of the wave electric and magnetic fields rotate in the right-hand direction with the gyrofrequency, and they can be in resonance with the electron undergoing the gyromotion, resulting in effective electron acceleration and pitch angle scattering. We have performed a subpacket analysis of chorus waveforms observed by the Van Allen Probes [Foster et al., 2017], and calculated the energy gain by the cyclotron acceleration through Landau resonance. We compare the efficiencies of accelerations by cyclotron and Landau resonances in typical events of rapid electron acceleration observed by the Van Allen Probes.References:[1] Hsieh, Y.-K., and Y. Omura (2017), Nonlinear dynamics of electrons interacting with oblique whistler mode chorus in the magnetosphere, J. Geophys. Res. Space Physics, 122, 675-694, doi:10.1002/2016JA023255.[2] Foster, J. C., P. J. Erickson, Y. Omura, D. N. Baker, C. A. Kletzing, and S. G. Claudepierre (2017), Van Allen Probes observations of prompt MeV radiation belt electron acceleration in nonlinear interactions with VLF chorus, J. Geophys. Res. Space Physics, 122, 324-339, doi:10.1002/2016JA023429.

Mesoscopic Physics of Electronic and Optical Systems

NASA Astrophysics Data System (ADS)

Hentschel, Martina

2005-10-01

The progress in fabricating and controlling mesoscopic samples opens the possibility to investigate many-body phenomena on the nanoscopic scale, for example in quantum dots or nanoparticles. We recently studied the many-body signatures in the photoabsorption cross-section of those systems. Two counteracting many-body effects (Anderson's orthogonality catastrophe and Mahan's exciton) lead to deviations from the naively expected cross-section and to Fermi-edge singularities in the form of a peaked or rounded edge. We found that mesoscopic-coherent systems can show a many-body response that differs considerably from macroscopic samples. The reason for this lies in the finite number of particles and the lack of rotational symmetry in generic mesoscopic systems. The properties of mesoscopic systems crucially depend on whether the corresponding classical systems possess chaotic or integrable dynamics. Signatures of the underlying classical dynamics in quantum-mechanical behavior are searched for in the field of quantum chaos. We study it in the context of optical microresonators-billiards where reflection at hard walls is replaced by confinement due to total internal reflection. The relation between the simple ray model and the wave description (that has to be used when the wavelength becomes comparable to the system size) is called ``ray-wave correspondence.'' It can be established in both real and phase space. For the latter we generalized the concept of Husimi functions to dielectric boundaries. Although the ray model provides a qualitative understanding of the system properties even into the wave limit, semiclassical corrections of the ray picture are necessary in order to establish quantitative correspondence.

Nonlinear Scattering of VLF Waves in the Radiation Belts

NASA Astrophysics Data System (ADS)

Crabtree, Chris; Rudakov, Leonid; Ganguli, Guru; Mithaiwala, Manish

2014-10-01

Electromagnetic VLF waves, such as whistler mode waves, control the lifetime of trapped electrons in the radiation belts by pitch-angle scattering. Since the pitch-angle scattering rate is a strong function of the wave properties, a solid understanding of VLF wave sources and propagation in the magnetosphere is critical to accurately calculate electron lifetimes. Nonlinear scattering (Nonlinear Landau Damping) is a mechanism that can strongly alter VLF wave propagation [Ganguli et al. 2010], primarily by altering the direction of propagation, and has not been accounted for in previous models of radiation belt dynamics. Laboratory results have confirmed the dramatic change in propagation direction when the pump wave has sufficient amplitude to exceed the nonlinear threshold [Tejero et al. 2014]. Recent results show that the threshold for nonlinear scattering can often be met by naturally occurring VLF waves in the magnetosphere, with wave magnetic fields of the order of 50-100 pT inside the plasmapause. Nonlinear scattering can then dramatically alter the macroscopic dynamics of waves in the radiation belts leading to the formation of a long-lasting wave-cavity [Crabtree et al. 2012] and, when amplification is present, a multi-pass amplifier [Ganguli et al. 2012]. By considering these effects, the lifetimes of electrons can be dramatically reduced. This work is supported by the Naval Research Laboratory base program.

Heating a plasma by a broadband stream of fast electrons: Fast ignition, shock ignition, and Gbar shock wave applications

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

Gus’kov, S. Yu., E-mail: guskov@sci.lebedev.ru; Nicolai, Ph.; Ribeyre, X.

2015-09-15

An exact analytic solution is found for the steady-state distribution function of fast electrons with an arbitrary initial spectrum irradiating a planar low-Z plasma with an arbitrary density distribution. The solution is applied to study the heating of a material by fast electrons of different spectra such as a monoenergetic spectrum, a step-like distribution in a given energy range, and a Maxwellian spectrum, which is inherent in laser-produced fast electrons. The heating of shock- and fast-ignited precompressed inertial confinement fusion (ICF) targets as well as the heating of a target designed to generate a Gbar shock wave for equation ofmore » state (EOS) experiments by laser-produced fast electrons with a Maxwellian spectrum is investigated. A relation is established between the energies of two groups of Maxwellian fast electrons, which are responsible for generation of a shock wave and heating the upstream material (preheating). The minimum energy of the fast and shock igniting beams as well as of the beam for a Gbar shock wave generation increases with the spectral width of the electron distribution.« less

Simulation of the energy distribution of relativistic electron precipitation caused by quasi-linear interactions with EMIC waves.

PubMed

Li, Zan; Millan, Robyn M; Hudson, Mary K

2013-12-01

[1]Previous studies on electromagnetic ion cyclotron (EMIC) waves as a possible cause of relativistic electron precipitation (REP) mainly focus on the time evolution of the trapped electron flux. However, directly measured by balloons and many satellites is the precipitating flux as well as its dependence on both time and energy. Therefore, to better understand whether pitch angle scattering by EMIC waves is an important radiation belt electron loss mechanism and whether quasi-linear theory is a sufficient theoretical treatment, we simulate the quasi-linear wave-particle interactions for a range of parameters and generate energy spectra, laying the foundation for modeling specific events that can be compared with balloon and spacecraft observations. We show that the REP energy spectrum has a peaked structure, with a lower cutoff at the minimum resonant energy. The peak moves with time toward higher energies and the spectrum flattens. The precipitating flux, on the other hand, first rapidly increases and then gradually decreases. We also show that increasing wave frequency can lead to the occurrence of a second peak. In both single- and double-peak cases, increasing wave frequency, cold plasma density or decreasing background magnetic field strength lowers the energies of the peak(s) and causes the precipitation to increase at low energies and decrease at high energies at the start of the precipitation.

Conceptual designs of E × B multistage depressed collectors for gyrotrons

NASA Astrophysics Data System (ADS)

Wu, Chuanren; Pagonakis, Ioannis Gr.; Gantenbein, Gerd; Illy, Stefan; Thumm, Manfred; Jelonnek, John

2017-04-01

Multistage depressed collectors are challenges for high-power, high-frequency fusion gyrotrons. Two concepts exist in the literature: (1) unwinding the spent electron beam cyclotron motion utilizing non-adiabatic transitions of magnetic fields and (2) sorting and collecting the electrons using the E × B drift. To facilitate the collection by the drift, the hollow electron beam can be transformed to one or more thin beams before applying the sorting. There are many approaches, which can transform the hollow electron beam to thin beams; among them, two approaches similar to the tilted electric field collectors of traveling wave tubes are conceptually studied in this paper: the first one transforms the hollow circular electron beam to an elongated elliptic beam, and then the thin elliptic beam is collected by the E × B drift; the second one splits an elliptic or a circular electron beam into two arc-shaped sheet beams; these two parts are collected individually. The functionality of these concepts is proven by CST simulations. A model of a three-stage collector for a 170 GHz, 1 MW gyrotron using the latter approach shows 76% collector efficiency while taking secondary electrons and realistic electron beam characteristics into account.

Electronic and optical properties of hexathiapentacene in the gas and crystal phases

NASA Astrophysics Data System (ADS)

Cardia, R.; Malloci, G.; Rignanese, G.-M.; Blase, X.; Molteni, E.; Cappellini, G.

2016-06-01

Using density functional theory (DFT) and its time-dependent (TD) extension, the electronic and optical properties of the hexathiapentacene (HTP) molecule, a derivative of pentacene (PNT) obtained by symmetric substitution of the six central H atoms with S atoms, are investigated for its gas and solid phases. For the molecular structure, all-electron calculations are performed using a Gaussian localized orbital basis set in conjunction with the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional. Electron affinities, ionization energies, quasiparticle energy gaps, optical absorption spectra, and exciton binding energies are calculated and compared with the corresponding results for PNT, as well as with the available experimental data. The DFT and TDDFT results are also validated by performing many-body perturbation theory calculations within the G W and Bethe-Salpeter equation formalisms. The functionalization with S atoms induces an increase of both ionization energies and electron affinities, a sizable reduction of the fundamental electronic gap, and a redshift of the optical absorption onset. Notably, the intensity of the first absorption peak of HTP falling in the visible region is found to be nearly tripled with respect to the pure PNT molecule. For the crystal structures, pseudopotential calculations are adopted using a plane-wave basis set together with the Perdew-Burke-Ernzerhof exchange-correlation functional empirically corrected in order to take dispersive interactions into account. The electronic excitations are also obtained within a perturbative B3LYP scheme. A comparative analysis is carried out between the ground-state and excited-state properties of crystalline HTP and PNT linking to the findings obtained for the isolated molecules.

Hot Electrons from Two-Plasmon Decay

NASA Astrophysics Data System (ADS)

Russell, D. A.; Dubois, D. F.

2000-10-01

We solve, self-consistently, the relativistic quasilinear diffusion equation and Zakharov's model equations of Langmuir wave (LW) and ion acoustic wave (IAW) turbulence, in two dimensions, for saturated states of the Two-Plasmon Decay instability. Parameters are those of the shorter gradient scale-length (50 microns) high temperature (4 keV) inhomogeneous plasmas anticipated at LLE’s Omega laser facility. We calculate the fraction of incident laser power absorbed in hot electron production as a function of laser intensity for a plane-wave laser field propagating parallel to the background density gradient. Two distinct regimes are identified: In the strong-turbulent regime, hot electron bursts occur intermittently in time, well correlated with collapse in the LW and IAW fields. A significant fraction of the incident laser power ( ~10%) is absorbed by hot electrons during a single burst. In the weak or convective regime, relatively constant rates of hot electron production are observed at much reduced intensities.

The Microphysics Explorer (MPEX) Mission: A Small Explorer Mission to Investigate the Role of Small Scale Non-Linear Time Domain Structures (TDS) and Waves in the Energization of Electrons and Energy Flow in Space Plasmas.

NASA Astrophysics Data System (ADS)

Wygant, J. R.

2016-12-01

Evidence has accumulated that most energy conversion structures in space plasmas are characterized by intense small-scale size electric fields with strong parallel components, which are prime suspects in the rapid and efficient bulk acceleration of electrons. The proposed MPEX mission will provide, for the first time, 1 ms measurements of electrons capable of resolving the acceleration process due to these small-scale structures. These structures include Time Domain Structures (TDS) which are often organized into wave trains of hundreds of discrete structures propagating along magnetic fields lines. Recent measurements in the near Earth tail on auroral field lines indicate these wave trains are associated with electron acceleration in layers of strong energy flow in the form of particle energy flux and Poynting flux. Also coincident are kinetic Alfven waves which may be capable of driving the time domain structures or directly accelerating electrons. Other waves that may be important include lower hybrid wave packets, electron cyclotron waves, and large amplitude whistler waves. High time resolution field measurements show that such structures occur within dayside and tail reconnection regions, at the bow shock, at interplanetary shocks, and at other structures in the solar wind. The MPEX mission will be a multiphase mission with apogee boosts, which will explore all these regions. An array of electron ESAs will provide a 1 millisecond measurement of electron flux variations with nearly complete pitch angle coverage over a programmable array of selected energy channels. The electric field detector will provide measurement a fully 3-D measurement of the electric field with the benefit of an extremely large ratio of boom length to spacecraft radius and an improved sensor design. 2-D ion distribution functions will be provided by ion mass spectrometer and energetic electrons will be measured by a solid-state telescope.

Quark cluster model for deep-inelastic lepton-deuteron scattering

NASA Astrophysics Data System (ADS)

Yen, G.; Vary, J. P.; Harindranath, A.; Pirner, H. J.

1990-10-01

We evaluate the contribution of quasifree nucleon knockout and of inelastic lepton-nucleon scattering in inclusive electron-deuteron reactions at large momentum transfer. We examine the degree of quantitative agreement with deuteron wave functions from the Reid soft-core and Bonn realistic nucleon-nucleon interactions. For the range of data available there is strong sensitivity to the tensor correlations which are distinctively different in these two deuteron models. At this stage of the analyses the Reid soft-core wave function provides a reasonable description of the data while the Bonn wave function does not. We then include a six-quark cluster component whose relative contribution is based on an overlap criterion and obtain a good description of all the data with both interactions. The critical separation at which overlap occurs (formation of six-quark clusters) is taken to be 1.0 fm and the six-quark cluster probability is 4.7% for Reid and 5.4% for Bonn. As a consequence the quark cluster model with either Reid or Bonn wave function describe the SLAC inclusive electron-deuteron scattering data equally well. We then show how additional data would be decisive in resolving which model is ultimately more correct.

Localization and mobility edges in one-dimensional deterministic potentials

NASA Astrophysics Data System (ADS)

Tong, Peiqing

1994-10-01

In this paper, we study the localization properties of the wave function of a one-dimensional tight-binding electron moving in an asymptotic periodic potential, Vn=λ cos(2πQn+παnν), where n is the site index and 0<ν<1. For Q rational, the electronic energy band consists of many subbands, and the number of subbands is determined by Q. For λ<2, there are two mobility edges where the eigenstates at the subband center are all extended, whereas the subband-edge states are all localized in every subband. We develop some heuristic arguments to calculate exactly the mobility edges for this model and carry out numerical work to study the localization properties of the model. Our theoretical results are essentially in exact agreement with the numerical results. We calculate the critical exponents δ and β at mobility edges. We also study the nature of the localized, extended eigenstates and mobility edges of this system as a function of λ, α, and ν.

Addendum to foundations of multidimensional wave field signal theory: Gaussian source function

NASA Astrophysics Data System (ADS)

Baddour, Natalie

2018-02-01

Many important physical phenomena are described by wave or diffusion-wave type equations. Recent work has shown that a transform domain signal description from linear system theory can give meaningful insight to multi-dimensional wave fields. In N. Baddour [AIP Adv. 1, 022120 (2011)], certain results were derived that are mathematically useful for the inversion of multi-dimensional Fourier transforms, but more importantly provide useful insight into how source functions are related to the resulting wave field. In this short addendum to that work, it is shown that these results can be applied with a Gaussian source function, which is often useful for modelling various physical phenomena.

Space-Charge Waves and Instabilities in Intense Beams

NASA Astrophysics Data System (ADS)

Wang, J. G.

1997-11-01

Advancced accelerator applications, such as drivers for heavy ion inertial fusion, high-intensity synchrotrons for spallation neutron sources, high energy boosters, free electron lasers, high-power microwave generators, etc., require ever-increasing beam intensity. An important beam dynamics issue in such beams is the collective behavior of charged particles due to their space charge effects. This includes the phenomena of space-charge waves and instabilities excited on beams by external perturbations. It is very crucial to fully understand these phenomena in order to develop advanced accelerators for various applications. At the University of Maryland we have been conducting experimental programs to study space-charge waves and longitudinal instabilities by employing low-energy, high-current, space-charge dominated electron beams. Localized perturbations on the beams are generated from a gridded electron gun. In a conducting transport channel focused by short solenoids, these perturbations evolve into space-charge waves propagating on the beams. The wave speed is measured and many beam parameters are determined with this technique. The reflection of space-charge waves at the shoulder of an initially rectangular beam bunch is also observed. In a resistive-wall channel focused by a uniform long solenoid, the space-charge waves suffer longitudinal instability. The properties of the instabilities are studied in detail in the long wavelength range. In this talk we review our experimental results on the waves and instabilities and compare with theory.

A diagnostic for determining the quality of single-reference electron correlation methods

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Taylor, Peter R.

1989-01-01

It was recently proposed that the Euclidian norm of the t(sub 1) vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appopriate. This diagnostic, T(sub 1) is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T(sub 1) is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of non-dynamical electron correlation and is far superior to C(sub 0) from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T(sub 1) (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

A diagnostic for determining the quality of single-reference electron correlation methods

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Taylor, Peter R.

1989-01-01

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

The fractal geometry of Hartree-Fock

NASA Astrophysics Data System (ADS)

Theel, Friethjof; Karamatskou, Antonia; Santra, Robin

2017-12-01

The Hartree-Fock method is an important approximation for the ground-state electronic wave function of atoms and molecules so that its usage is widespread in computational chemistry and physics. The Hartree-Fock method is an iterative procedure in which the electronic wave functions of the occupied orbitals are determined. The set of functions found in one step builds the basis for the next iteration step. In this work, we interpret the Hartree-Fock method as a dynamical system since dynamical systems are iterations where iteration steps represent the time development of the system, as encountered in the theory of fractals. The focus is put on the convergence behavior of the dynamical system as a function of a suitable control parameter. In our case, a complex parameter λ controls the strength of the electron-electron interaction. An investigation of the convergence behavior depending on the parameter λ is performed for helium, neon, and argon. We observe fractal structures in the complex λ-plane, which resemble the well-known Mandelbrot set, determine their fractal dimension, and find that with increasing nuclear charge, the fragmentation increases as well.

Upstream electron oscillations and ion overshoot at an interplanetary shock wave

NASA Technical Reports Server (NTRS)

Potter, D. W.; Parks, G. K.

1983-01-01

During the passage of a large interplanetary shock on Oct. 13, 1981, the ISEE-1 and -2 spacecraft were in the solar wind outside of the upstream region of the bow shock. The high time resolution data of the University of California particle instruments allow pinpointing the expected electron spike as occurring just before the magnetic ramp. In addition, two features that occur at this shock have not been observed before: electron oscillations associated with low frequency waves upstream of the shock and sharp 'overshoot' (about 1 sec) in the ion fluxes that occur right after the magnetic ramp. This interplanetary shock exhibits many of the same characteristics that are observed at the earth's bow shock.

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.

PubMed

Hartman, Joshua D; Beran, Gregory J O

2014-11-11

First-principles chemical shielding tensor predictions play a critical role in studying molecular crystal structures using nuclear magnetic resonance. Fragment-based electronic structure methods have dramatically improved the ability to model molecular crystal structures and energetics using high-level electronic structure methods. Here, a many-body expansion fragment approach is applied to the calculation of chemical shielding tensors in molecular crystals. First, the impact of truncating the many-body expansion at different orders and the role of electrostatic embedding are examined on a series of molecular clusters extracted from molecular crystals. Second, the ability of these techniques to assign three polymorphic forms of the drug sulfanilamide to the corresponding experimental (13)C spectra is assessed. This challenging example requires discriminating among spectra whose (13)C chemical shifts differ by only a few parts per million (ppm) across the different polymorphs. Fragment-based PBE0/6-311+G(2d,p) level chemical shielding predictions correctly assign these three polymorphs and reproduce the sulfanilamide experimental (13)C chemical shifts with 1 ppm accuracy. The results demonstrate that fragment approaches are competitive with the widely used gauge-invariant projector augmented wave (GIPAW) periodic density functional theory calculations.

The electron distribution function downstream of the solar-wind termination shock: Where are the hot electrons?

NASA Astrophysics Data System (ADS)

Fahr, Hans J.; Richardson, John D.; Verscharen, Daniel

2015-07-01

In the majority of the literature on plasma shock waves, electrons play the role of "ghost particles", since their contribution to mass and momentum flows is negligible, and they have been treated as only taking care of the electric plasma neutrality. In some more recent papers, however, electrons play a new important role in the shock dynamics and thermodynamics, especially at the solar-wind termination shock. They react on the shock electric field in a very specific way, leading to suprathermal nonequilibrium distributions of the downstream electrons, which can be represented by a kappa distribution function. In this paper, we discuss why this anticipated hot electron population has not been seen by the plasma detectors of the Voyager spacecraft downstream of the solar-wind termination shock. We show that hot nonequilibrium electrons induce a strong negative electric charge-up of any spacecraft cruising through this downstream plasma environment. This charge reduces electron fluxes at the spacecraft detectors to nondetectable intensities. Furthermore, we show that the Debye length λDκ grows to values of about λDκ/λD ≃ 106 compared to the classical value λD in this hot-electron environment. This unusual condition allows for the propagation of a certain type of electrostatic plasma waves that, at very large wavelengths, allow us to determine the effective temperature of the suprathermal electrons directly by means of the phase velocity of these waves. At moderate wavelengths, the electron-acoustic dispersion relation leads to nonpropagating oscillations with the ion-plasma frequency ωp, instead of the traditional electron plasma frequency.

Plasma Physics Challenges of MM-to-THz and High Power Microwave Generation

NASA Astrophysics Data System (ADS)

Booske, John

2007-11-01

Homeland security and military defense technology considerations have stimulated intense interest in mobile, high power sources of millimeter-wave to terahertz regime electromagnetic radiation, from 0.1 to 10 THz. While sources at the low frequency end, i.e., the gyrotron, have been deployed or are being tested for diverse applications such as WARLOC radar and active denial systems, the challenges for higher frequency sources have yet to be completely met for applications including noninvasive sensing of concealed weapons and dangerous agents, high-data-rate communications, and high resolution spectroscopy and atmospheric sensing. The compact size requirements for many of these high frequency sources requires miniscule, micro-fabricated slow wave circuits with high rf ohmic losses. This necessitates electron beams with not only very small transverse dimensions but also very high current density for adequate gain. Thus, the emerging family of mm-to-THz e-beam-driven vacuum electronics devices share many of the same plasma physics challenges that currently confront ``classic'' high power microwave (HPM) generators [1] including bright electron sources, intense beam transport, energetic electron interaction with surfaces and rf air breakdown at output windows. Multidimensional theoretical and computational models are especially important for understanding and addressing these challenges. The contemporary plasma physics issues, recent achievements, as well as the opportunities and outlook on THz and HPM will be addressed. [1] R.J. Barker, J.H. Booske, N.C. Luhmann, and G.S. Nusinovich, Modern Microwave and Millimeter-Wave Power Electronics (IEEE/Wiley, 2005).

Variational treatment of electron-polyatomic-molecule scattering calculations using adaptive overset grids

NASA Astrophysics Data System (ADS)

Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William

2017-11-01

The complex Kohn variational method for electron-polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential Ĝ0+V ̂ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. An efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

Convoluted Quasi Sturmian basis for the two-electron continuum

NASA Astrophysics Data System (ADS)

Ancarani, Lorenzo Ugo; Zaytsev, A. S.; Zaytsev, S. A.

2016-09-01

In the construction of solutions for the Coulomb three-body scattering problem one encounters a series of mathematical and numerical difficulties, one of which are the cumbersome boundary conditions the wave function should obey. We propose to describe a Coulomb three-body system continuum with a set of two-particle functions, named Convoluted Quasi Sturmian (CQS) in. They are built using recently introduced Quasi Sturmian (QS) functions which have the merit of possessing a closed form. Unlike a simple product of two one-particle functions, by construction, the CQS functions look asymptotically like a six-dimensional outgoing spherical wave. The proposed CQS basis is tested through the study of the double ionization of helium by high-energy electron impact in the framework of the Temkin-Poet model. An adequate logarithmic-like phase factor is further included in order to take into account the Coulomb interelectronic interaction and formally build the correct asymptotic behavior when all interparticle distances are large. With such a phase-factor (that can be easily extended to take into account higher partial waves) rapid convergence of the expansion can be obtained.

The Effects of Wave Escape on Fast Magnetosonic Wave Turbulence in Solar Flares

NASA Technical Reports Server (NTRS)

Pongkitiwanichakul, Peera; Chandran, Benjamin D. G.; Karpen, Judith T.; DeVore, C. Richard

2012-01-01

One of the leading models for electron acceleration in solar flares is stochastic acceleration by weakly turbulent fast magnetosonic waves ("fast waves"). In this model, large-scale flows triggered by magnetic reconnection excite large-wavelength fast waves, and fast-wave energy then cascades from large wavelengths to small wavelengths. Electron acceleration by large-wavelength fast-waves is weak, and so the model relies on the small-wavelength waves produced by the turbulent cascade. In order for the model to work, the energy cascade time for large-wavelength fast waves must be shorter than the time required for the waves to propagate out of the solar-flare acceleration region. To investigate the effects of wave escape, we solve the wave kinetic equation for fast waves in weak turbulence theory, supplemented with a homogeneous wave-loss term.We find that the amplitude of large-wavelength fast waves must exceed a minimum threshold in order for a significant fraction of the wave energy to cascade to small wavelengths before the waves leave the acceleration region.We evaluate this threshold as a function of the dominant wavelength of the fast waves that are initially excited by reconnection outflows.

Many-body instabilities and mass generation in slow Dirac materials

NASA Astrophysics Data System (ADS)

Triola, Christopher; Zhu, Jian-Xin; Migliori, Albert; Balatsky, Alexander V.

2015-07-01

Some Kondo insulators are expected to possess topologically protected surface states with linear Dirac spectrum: the topological Kondo insulators. Because the bulk states of these systems typically have heavy effective electron masses, the surface states may exhibit extraordinarily small Fermi velocities that could force the effective fine structure constant of the surface states into the strong coupling regime. Using a tight-binding model, we study the many-body instabilities of these systems and identify regions of parameter space in which the system exhibits spin density wave and charge density wave order.

Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

NASA Astrophysics Data System (ADS)

Sato, Shunsuke A.; Kelly, Aaron; Rubio, Angel

2018-04-01

We introduce a simple ansatz for the wave function of a many-body system based on coupled forward and backward propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in electron-phonon systems. The time evolution of the system is obtained from the Euler-Lagrange variational principle, and we show that this ansatz yields Ehrenfest mean-field theory in the limit that the forward and backward trajectories are orthogonal, and in the limit that they coalesce. We investigate accuracy and performance of this method by simulating electronic relaxation in the spin-boson model and the Holstein model. Although this method involves only pairs of semiclassical trajectories, it shows a substantial improvement over mean-field theory, capturing quantum coherence of nuclear dynamics as well as electron-nuclear correlations. This improvement is particularly evident in nonadiabatic systems, where the accuracy of this coupled trajectory method extends well beyond the perturbative electron-phonon coupling regime. This approach thus provides an attractive route forward to the ab initio description of relaxation processes, such as thermalization, in condensed phase systems.

Electron- and positron-impact atomic scattering calculations using propagating exterior complex scaling

NASA Astrophysics Data System (ADS)

Bartlett, P. L.; Stelbovics, A. T.; Rescigno, T. N.; McCurdy, C. W.

2007-11-01

Calculations are reported for four-body electron-helium collisions and positron-hydrogen collisions, in the S-wave model, using the time-independent propagating exterior complex scaling (PECS) method. The PECS S-wave calculations for three-body processes in electron-helium collisions compare favourably with previous convergent close-coupling (CCC) and time-dependent exterior complex scaling (ECS) calculations, and exhibit smooth cross section profiles. The PECS four-body double-excitation cross sections are significantly different from CCC calculations and highlight the need for an accurate representation of the resonant helium final-state wave functions when undertaking these calculations. Results are also presented for positron-hydrogen collisions in an S-wave model using an electron-positron potential of V12 = - (8 + (r1 - r2)2)-1/2. This model is representative of the full problem, and the results demonstrate that ECS-based methods can accurately calculate scattering, ionization and positronium formation cross sections in this three-body rearrangement collision.

Design and Implementation of an Electronic Front-End Based on Square Wave Excitation for Ultrasonic Torsional Guided Wave Viscosity Sensor

PubMed Central

Rabani, Amir

2016-01-01

The market for process instruments generally requires low cost devices that are robust, small in size, portable, and usable in-plant. Ultrasonic torsional guided wave sensors have received much attention by researchers for measurement of viscosity and/or density of fluids in recent years. The supporting electronic systems for these sensors providing many different settings of sine-wave signals are bulky and expensive. In contrast, a system based on bursts of square waves instead of sine waves would have a considerable advantage in that respect and could be built using simple integrated circuits at a cost that is orders of magnitude lower than for a windowed sine wave device. This paper explores the possibility of using square wave bursts as the driving signal source for the ultrasonic torsional guided wave viscosity sensor. A simple design of a compact and fully automatic analogue square wave front-end for the sensor is also proposed. The successful operation of the system is demonstrated by using the sensor for measuring the viscosity in a representative fluid. This work provides the basis for design and manufacture of low cost compact standalone ultrasonic guided wave sensors and enlightens the possibility of using coded excitation techniques utilising square wave sequences in such applications. PMID:27754324

Design and Implementation of an Electronic Front-End Based on Square Wave Excitation for Ultrasonic Torsional Guided Wave Viscosity Sensor.

PubMed

Rabani, Amir

2016-10-12

The market for process instruments generally requires low cost devices that are robust, small in size, portable, and usable in-plant. Ultrasonic torsional guided wave sensors have received much attention by researchers for measurement of viscosity and/or density of fluids in recent years. The supporting electronic systems for these sensors providing many different settings of sine-wave signals are bulky and expensive. In contrast, a system based on bursts of square waves instead of sine waves would have a considerable advantage in that respect and could be built using simple integrated circuits at a cost that is orders of magnitude lower than for a windowed sine wave device. This paper explores the possibility of using square wave bursts as the driving signal source for the ultrasonic torsional guided wave viscosity sensor. A simple design of a compact and fully automatic analogue square wave front-end for the sensor is also proposed. The successful operation of the system is demonstrated by using the sensor for measuring the viscosity in a representative fluid. This work provides the basis for design and manufacture of low cost compact standalone ultrasonic guided wave sensors and enlightens the possibility of using coded excitation techniques utilising square wave sequences in such applications.

Nonlinear Network Description for Many-Body Quantum Systems in Continuous Space

NASA Astrophysics Data System (ADS)

Ruggeri, Michele; Moroni, Saverio; Holzmann, Markus

2018-05-01

We show that the recently introduced iterative backflow wave function can be interpreted as a general neural network in continuum space with nonlinear functions in the hidden units. Using this wave function in variational Monte Carlo simulations of liquid 4He in two and three dimensions, we typically find a tenfold increase in accuracy over currently used wave functions. Furthermore, subsequent stages of the iteration procedure define a set of increasingly good wave functions, each with its own variational energy and variance of the local energy: extrapolation to zero variance gives energies in close agreement with the exact values. For two dimensional 4He, we also show that the iterative backflow wave function can describe both the liquid and the solid phase with the same functional form—a feature shared with the shadow wave function, but now joined by much higher accuracy. We also achieve significant progress for liquid 3He in three dimensions, improving previous variational and fixed-node energies.

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

PubMed

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.

Extracting electron transfer coupling elements from constrained density functional theory

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

Wu Qin; Van Voorhis, Troy

2006-10-28

Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (H{sub ab}) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculationsmore » on the Zn{sub 2}{sup +} and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives H{sub ab}{approx_equal}17 kcal/mol, which qualitatively disagrees with experimental results, the H{sub ab} calculated from constrained DFT is about 3 kcal/mol and the generated ground state has a barrier height of 1.70 kcal/mol, successfully predicting (Q-TTF-Q){sup -} to be a class II mixed-valence compound.« less

Influence of electron correlation on the cross section and linear polarization of radiation emitted by electron-impact excitation of Ca+ and Ba+ ions

NASA Astrophysics Data System (ADS)

Chen, Zhan-Bin

2018-04-01

Calculations of the electron-impact excitation (EIE) of singly charged Ca+ and Ba+ ions and subsequent de-excitation process are performed using a fully relativistic distorted wave (RDW) method. To resolve the discrepancy between previous theory and experiment, careful consideration is given to the generation of the target state wave-functions through the systematic inclusion of electron correlations. It is found that the electron correlation effects play a significant role on the cross section, while the effects on the linear polarization of the emitted radiation are relatively small. Good agreement between our result and experiment is obtained.

A Study of Regional Wave Source Time Functions of Central Asian Earthquakes

NASA Astrophysics Data System (ADS)

Xie, J.; Perry, M. R.; Schult, F. R.; Wood, J.

2014-12-01

Despite the extensive use of seismic regional waves in seismic event identification and attenuation tomography, very little is known on how seismic sources radiate energy into these waves. For example, whether regional Lg wave has the same source spectrum as that of the local S has been questioned by Harr et al. and Frenkel et al. three decades ago; many current investigators assume source spectra in Lg, Sn, Pg, Pn and Lg coda waves have either the same or very similar corner frequencies, in contrast to local P and S spectra whose corner frequencies differ. The most complete information on how the finite source ruptures radiate energy into regional waves is contained in the time domain source time functions (STFs). To estimate the STFs of regional waves using the empirical Green's function (EGF) method, we have been substantially modifying a semi-automotive computer procedure to cope with the increasingly diverse and inconsistent naming patterns of new data files from the IRIS DMC. We are applying the modified procedure to many earthquakes in central Asia to study the STFs of various regional waves to see whether they have the same durations and pulse shapes, and how frequently source directivity occur. When applicable, we also examine the differences between STFs of local P and S waves and those of regional waves. The result of these analyses will be presented at the meeting.

Nonlinear Dust Acoustic Waves in a Magnetized Dusty Plasma with Trapped and Superthermal Electrons

NASA Astrophysics Data System (ADS)

Ahmadi, Abrishami S.; Nouri, Kadijani M.

2014-06-01

In this work, the effects of superthermal and trapped electrons on the oblique propagation of nonlinear dust-acoustic waves in a magnetized dusty (complex) plasma are investigated. The dynamic of electrons is simulated by the generalized Lorentzian (κ) distribution function (DF). The dust grains are cold and their dynamics are simulated by hydrodynamic equations. Using the standard reductive perturbation technique (RPT) a nonlinear modified Korteweg-de Vries (mKdV) equation is derived. Two types of solitary waves; fast and slow dust acoustic solitons, exist in this plasma. Calculations reveal that compressive solitary structures are likely to propagate in this plasma where dust grains are negatively (or positively) charged. The properties of dust acoustic solitons (DASs) are also investigated numerically.

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

Propagation of electromagnetic waves parallel to the magnetic field in the nightside Venus ionosphere

NASA Technical Reports Server (NTRS)

Huba, J. D.; Rowland, H. L.

1993-01-01

The propagation of electromagnetic waves parallel to the magnetic field in the nightside Venus ionosphere is presented in a theoretical and numerical analysis. The model assumes a source of electromagnetic radiation in the Venus atmosphere, such as that produced by lightning. Specifically addressed is wave propagation in the altitude range z = 130-160 km at the four frequencies detectable by the Pioneer Venus Orbiter Electric Field Detector: 100 Hz, 730 Hz, 5.4 kHz, and 30 kHz. Parameterizations of the wave intensities, peak electron density, and Poynting flux as a function of magnetic field are presented. The waves are found to propagate most easily in conditions of low electron density and high magnetic field. The results of the model are consistent with observational data.

Analysis of the dependence of surfatron acceleration of electrons by an electromagnetic wave in space plasma on the particle momentum along the wave front

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

Erokhin, A. N., E-mail: nerokhin@mx.iki.rssi.ru; Zol’nikova, N. N.; Erokhin, N. S.

Based on the numerical solution of the nonlinear nonstationary second-order equation for the wave phase on the particle trajectory, the dynamics of surfatron acceleration of electrons by an electromagnetic wave propagating across the external magnetic field in space plasma is analyzed as a function of the electron momentum along the wave front. Numerical calculations show that, for strongly relativistic initial values of the electron momentum component along the wave front g{sub y}(0) (the other parameters of the problem being the same), electrons are trapped into the regime of ultrarelativistic surfatron acceleration within a certain interval of the initial wave phasemore » Ψ(0) on the particle trajectory. It is assumed in the calculations that vertical bar Ψ(0) vertical bar ≤ π. For strongly relativistic values of g{sub y}(0), electrons are immediately trapped by the wave for 19% of the initial values of the phase Ψ(0) (favorable phases). For the rest of the values of Ψ(0), trapping does not occur even at long times. This circumstance substantially simplifies estimations of the wave damping due to particle acceleration in subsequent calculations. The dynamics of the relativistic factor and the components of the electron velocity and momentum under surfatron acceleration is also analyzed. The obtained results are of interest for the development of modern concepts of possible mechanisms of generation of ultrarelativistic particle fluxes in relatively calm space plasma, as well as for correct interpretation of observational data on the fluxes of such particles and explanation of possible reasons for the deviation of ultrarelativistic particle spectra detected in the heliosphere from the standard power-law scalings and the relation of these variations to space weather and large-scale atmospheric processes similar to tropical cyclones.« less

Shock Wave Propagation in Functionally Graded Mineralized Tissue

NASA Astrophysics Data System (ADS)

Nelms, Matthew; Hodo, Wayne; Livi, Ken; Browning, Alyssa; Crawford, Bryan; Rajendran, A. M.

2017-06-01

In this investigation, the effects of shock wave propagation in bone-like biomineralized tissue was investigated. The Alligator gar (Atractosteus spatula) exoskeleton is comprised of many disparate scales that provide a biological analog for potential design of flexible protective material systems. The gar scale is identified as a two-phase, (1) hydroxyapatite mineral and (2) collagen protein, biological composite with two distinct layers where a stiff, ceramic-like ganoine overlays a soft, highly ductile ganoid bone. Previous experimentations has shown significant softening under compressive loading and an asymmetrical stress-strain response for analogous mineralized tissues. The structural features, porosity, and elastic modulus were determined from high-resolution scanning electron microscopy, 3D micro-tomography, and dynamic nanoindentation experiments to develop an idealized computational model for FE simulations. The numerical analysis employed Gurson's yield criterion to determine the influence of porosity and pressure on material strength. Functional gradation of elastic moduli and certain structural features, such as the sawtooth interface, are explicitly modeled to study the plate impact shock profile for a full 3-D analysis using ABAQUS finite element software.

sp-d Exchange Interactions in Wave Function Engineered Colloidal CdSe/Mn:CdS Hetero-Nanoplatelets.

PubMed

Muckel, Franziska; Delikanli, Savas; Hernández-Martínez, Pedro Ludwig; Priesner, Tamara; Lorenz, Severin; Ackermann, Julia; Sharma, Manoj; Demir, Hilmi Volkan; Bacher, Gerd

2018-03-14

In two-dimensional (2D) colloidal semiconductor nanoplatelets, which are atomically flat nanocrystals, the precise control of thickness and composition on the atomic scale allows for the synthesis of heterostructures with well-defined electron and hole wave function distributions. Introducing transition metal dopants with a monolayer precision enables tailored magnetic exchange interactions between dopants and band states. Here, we use the absorption based technique of magnetic circular dichroism (MCD) to directly prove the exchange coupling of magnetic dopants with the band charge carriers in hetero-nanoplatelets with CdSe core and manganese-doped CdS shell (CdSe/Mn:CdS). We show that the strength of both the electron as well as the hole exchange interactions with the dopants can be tuned by varying the nanoplatelets architecture with monolayer accuracy. As MCD is highly sensitive for excitonic resonances, excited level spectroscopy allows us to resolve and identify, in combination with wave function calculations, several excited state transitions including spin-orbit split-off excitonic contributions. Thus, our study not only demonstrates the possibility to expand the extraordinary physical properties of colloidal nanoplatelets toward magneto-optical functionality by transition metal doping but also provides an insight into the excited state electronic structure in this novel two-dimensional material.

Toward a general theory of conical intersections in systems of identical nuclei

NASA Astrophysics Data System (ADS)

Keating, Sean P.; Mead, C. Alden

1987-02-01

It has been shown previously that the Herzberg-Longuet-Higgins sign change produced in Born-Oppenheimer electronic wave functions when the nuclei traverse a closed path around a conical intersection has implications for the symmetry of wave functions under permutations of identical nuclei. For systems of three or four identical nuclei, there are special features present which have facilitated the detailed analysis. The present paper reports progress toward a general theory for systems of n nuclei. For n=3 or 4, the two key functions which locate conical intersections and define compensating phase factors can conveniently be defined so as to transform under permutations according to a two-dimensional irreducible representation of the permutation group. Since such representations do not exist for n>4, we have chosen to develop a formalism in terms of lab-fixed electronic basis functions, and we show how to define the two key functions in principle. The functions so defined both turn out to be totally symmetric under permutations. We show how they can be used to define compensating phase factors so that all modified electronic wave functions are either totally symmetric or totally antisymmetric under permutations. A detailed analysis is made to cyclic permutations in the neighborhood of Dnh symmetry, which can be extended by continuity arguments to more general configurations, and criteria are obtained for sign changes. There is a qualitative discussion of the treatment of more general permutations.

Nonextensive statistics and skin depth of transverse wave in collisional plasma

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

Hashemzadeh, M., E-mail: hashemzade@gmail.com

Skin depth of transverse wave in a collisional plasma is studied taking into account the nonextensive electron distribution function. Considering the kinetic theory for charge particles and using the Bhatnagar-Gross-Krook collision model, a generalized transverse dielectric permittivity is obtained. The transverse dispersion relation in different frequency ranges is investigated. Obtaining the imaginary part of the wave vector from the dispersion relation, the skin depth for these frequency ranges is also achieved. Profiles of the skin depth show that by increasing the q parameter, the penetration depth decreases. In addition, the skin depth increases by increasing the electron temperature. Finally, itmore » is found that in the high frequency range and high electron temperature, the penetration depth decreases by increasing the collision frequency. In contrast, by increasing the collision frequency in a highly collisional frequency range, the skin depth of transverse wave increases.« less

Study of electromagnetic wave scattering from an inhomogeneous plasma layer using Green's function volume integral equation method

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

Soltanmoradi, Elmira; Shokri, Babak, E-mail: b-shokri@sbu.ac.ir; Laser and Plasma Research Institute, Shahid Beheshti University, G. C., Evin, Tehran 19839-63113

Gigahertz electromagnetic wave scattering from an inhomogeneous collisional plasma layer with bell-like and Epstein electron density distributions is studied by the Green's function volume integral equation method to find the reflectance, transmittance, and absorbance coefficients of this inhomogeneous plasma. Also, the effects of the frequency of the electromagnetic wave, plasma parameters, such as collision frequency, electron density, and plasma thickness, and the effects of the profile of the electron density on the electromagnetic wave scattering from this plasma slab are investigated. According to the results, when the electron density, collision frequency, and plasma thickness are increased, collisional absorbance is enhanced,more » and as a result, the absorbance bandwidth of plasma is broadened. Moreover, this broadening is more evident for plasma with bell-like electron density profile. Also, the bandwidth of the frequency and the range of pressure in which plasma behaves as a good reflector are determined in this article. According to the results, the bandwidth of the frequency is decreased for thicker plasma with bell-like profile, while it does not vary for a different plasma thickness with Epstein profile. Moreover, the range of the pressure is decreased for bell-like profile in comparison with Epstein profile. Furthermore, due to the sharp inhomogeneity of the Epstein profile, the coefficients of plasma that are uniform for plasma with bell-like profile are changed for plasma with Epstein profile, and some perturbations are seen.« less

Electronically-Controlled Beam-Steering through Vanadium Dioxide Metasurfaces

PubMed Central

Hashemi, Mohammed Reza M.; Yang, Shang-Hua; Wang, Tongyu; Sepúlveda, Nelson; Jarrahi, Mona

2016-01-01

Engineered metamaterials offer unique functionalities for manipulating the spectral and spatial properties of electromagnetic waves in unconventional ways. Here, we report a novel approach for making reconfigurable metasurfaces capable of deflecting electromagnetic waves in an electronically controllable fashion. This is accomplished by tilting the phase front of waves through a two-dimensional array of resonant metasurface unit-cells with electronically-controlled phase-change materials embedded inside. Such metasurfaces can be placed at the output facet of any electromagnetic radiation source to deflect electromagnetic waves at a desired frequency, ranging from millimeter-wave to far-infrared frequencies. Our design does not use any mechanical elements, external light sources, or reflectarrays, creating, for the first time, a highly robust and fully-integrated beam-steering device solution. We demonstrate a proof-of-concept beam-steering metasurface optimized for operation at 100 GHz, offering up to 44° beam deflection in both horizontal and vertical directions. Dynamic control of electromagnetic wave propagation direction through this unique platform could be transformative for various imaging, sensing, and communication applications, among others. PMID:27739471

Positronium collisions with molecular nitrogen

NASA Astrophysics Data System (ADS)

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

2018-05-01

For many atomic and molecular targets positronium (Ps) scattering looks very similar to electron scattering if total scattering cross sections are plotted as functions of the projectile velocity. Recently this similarity was observed for the resonant scattering by the N2 molecule. For correct treatment of Ps-molecule scattering incorporation of the exchange interaction and short-range correlations is of paramount importance. In the present work we have used a free-electron-gas model to describe these interactions in collisions of Ps with the N2 molecule. The results agree reasonably well with the experiment, but the position of the resonance is somewhat shifted towards lower energies, probably due to the fixed-nuclei approximation employed in the calculations. The partial-wave analysis of the resonant peak shows that its composition is more complex than in the case of e -N2 scattering.

Plasma-screening effects on the electron-impact excitation of hydrogenic ions in dense plasmas

NASA Technical Reports Server (NTRS)

Jung, Young-Dae

1993-01-01

Plasma-screening effects are investigated on electron-impact excitation of hydrogenic ions in dense plasmas. Scaled cross sections Z(exp 4) sigma for 1s yields 2s and 1s yields 2p are obtained for a Debye-Hueckel model of the screened Coulomb interaction. Ground and excited bound wave functions are modified in the screened Coulomb potential (Debye-Hueckel model) using the Ritz variation method. The resulting atomic wave functions and their eigenenergies agree well with the numerical and high-order perturbation theory calculations for the interesting domain of the Debye length not less than 10. The Born approximation is used to describe the continuum states of the projectile electron. Plasma screening effects on the atomic electrons cannot be neglected in the high-density cases. Including these effects, the cross sections are appreciably increased for 1s yields 2s transitions and decreased for 1s yields 2p transitions.

Spectral properties of Langmuir and beam-mode waves observed inside terrestrial foreshock by Cluster spacecraf

NASA Astrophysics Data System (ADS)

Pisa, D.; Soucek, J.; Santolik, O.

2016-12-01

Electrostatic plasma waves are commonly observed in the upstream regions of planetary shocks. Solar wind electrons accelerated at the shock front are reflected back into the solar wind and form electron beams. The electron distribution becomes unstable and electrostatic waves are generated inside the foreshock region. The processes of generation and evolution of electrostatic waves significantly depend on the solar wind plasma conditions and generally exhibit complex behavior. Langmuir waves can be identified as intense narrowband emission at the local plasma frequency and weaker broadband beam-mode waves below and above the plasma frequency deeper in the downstream region. We present a long-term survey of Langmuir and beam-mode waves in the vicinity of the plasma frequency observed upstream of the terrestrial bow shock by the Cluster spacecraft. Using solar wind data and bow shock positions from OMNI, as well as in-situ measurements of interplanetary magnetic field, we have mapped all available spacecraft positions into foreshock coordinates. For a study of plasma waves, we have used spectra and local plasma frequencies obtained from a passive and active mode of the WHISPER instrument. We show a spatial distribution of wave frequencies and spectral widths as a function of foreshock positions and solar wind conditions.

Role of Multiple Atmospheric Reflections in Formation of Electron Distribution Function in the Diffuse Aurora Region. Chapter 9

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Himwich, Elizabeth W.; Glocer, Alex; Sibeck, David G.

2015-01-01

The precipitation of high-energy magnetospheric electrons (E greater than 500-600 electronvolts) in the diffuse aurora contributes significant energy flux into Earth's ionosphere. In the diffuse aurora, precipitating electrons initially injected from the plasmasheet via wave-particle interaction processes degrade in the atmosphere toward lower energies and produce secondary electrons via impact ionization of the neutral atmosphere. These initially precipitating electrons of magnetospheric origin can be additionally reflected back into the magnetosphere by the two magnetically conjugated atmospheres, leading to a series of multiple reflections that can greatly influence the initially precipitating flux at the upper ionospheric boundary (700-800 kilometers) and the resultant population of secondary electrons and electrons cascading toward lower energies. We present the solution of the Boltzmann.Landau kinetic equation that uniformly describes the entire electron distribution function in the diffuse aurora, including the affiliated production of secondary electrons (E is less than or equal to 600 electronvolts) and their energy interplay in the magnetosphere and two conjugated ionospheres. This solution takes into account the role of multiple atmospheric reflections of the precipitated electrons that were initially moved into the loss cone via wave.particle interaction processes in Earth's plasmasheet.

Observational evidence of competing source, loss, and transport processes for relativistic electrons in Earth's outer radiation belt

NASA Astrophysics Data System (ADS)

Turner, Drew; Mann, Ian; Usanova, Maria; Rodriguez, Juan; Henderson, Mike; Angelopoulos, Vassilis; Morley, Steven; Claudepierre, Seth; Li, Wen; Kellerman, Adam; Boyd, Alexander; Kim, Kyung-Chan

Earth’s outer electron radiation belt is a region of extreme variability, with relativistic electron intensities changing by orders of magnitude over time scales ranging from minutes to years. Extreme variations of outer belt electrons ultimately result from the relative impacts of various competing source (and acceleration), loss, and transport processes. Most of these processes involve wave-particle interactions between outer belt electrons and different types of plasma waves in the inner magnetosphere, and in turn, the activity of these waves depends on different solar wind and magnetospheric driving conditions and thus can vary drastically from event to event. Using multipoint analysis with data from NASA’s Van Allen Probes, THEMIS, and SAMPEX missions, NOAA’s GOES and POES constellations, and ground-based observatories, we present results from case studies revealing how different source/acceleration and loss mechanisms compete during active periods to result in drastically different distributions of outer belt electrons. By using a combination of low-Earth orbiting and high-altitude-equatorial orbiting satellites, we briefly review how it is possible to get a much more complete picture of certain wave activity and electron losses over the full range of MLTs and L-shells throughout the radiation belt. We then show example cases highlighting the importance of particular mechanisms, including: substorm injections and whistler-mode chorus waves for the source and acceleration of relativistic electrons; magnetopause shadowing and wave-particle interactions with EMIC waves for sudden losses; and ULF wave activity for driving radial transport, a process which is important for redistributing relativistic electrons, contributing both to acceleration and loss processes. We show how relativistic electron enhancement events involve local acceleration that is consistent with wave-particle interactions between a seed population of 10s to 100s of keV electrons, with a source in the plasma sheet, and chorus waves. We show how sudden losses during outer belt dropout events are dominated at higher L-shells (L>~4) by magnetopause shadowing and outward radial transport, which is effective over the full ranges of energy and equatorial pitch angle of outer belt electrons, but at lower L-shells near the plasmapause, energy and pitch angle dependent losses can also occur and are consistent with rapid scattering by interactions between relativistic electrons and EMIC waves. We show cases demonstrating how these different processes occur simultaneously during active periods, with relative effects that vary as a function of L-shell and electron energy and pitch angle. Ultimately, our results highlight the complexity of competing source/acceleration, loss, and transport processes in Earth’s outer radiation belt and the necessity of using multipoint observations to disambiguate between them for future studies.

Application of the dual-kinetic-balance sets in the relativistic many-body problem of atomic structure

NASA Astrophysics Data System (ADS)

Beloy, Kyle; Derevianko, Andrei

2008-09-01

The dual-kinetic-balance (DKB) finite basis set method for solving the Dirac equation for hydrogen-like ions [V.M. Shabaev et al., Phys. Rev. Lett. 93 (2004) 130405] is extended to problems with a non-local spherically-symmetric Dirac-Hartree-Fock potential. We implement the DKB method using B-spline basis sets and compare its performance with the widely-employed approach of Notre Dame (ND) group [W.R. Johnson, S.A. Blundell, J. Sapirstein, Phys. Rev. A 37 (1988) 307-315]. We compare the performance of the ND and DKB methods by computing various properties of Cs atom: energies, hyperfine integrals, the parity-non-conserving amplitude of the 6s-7s transition, and the second-order many-body correction to the removal energy of the valence electrons. We find that for a comparable size of the basis set the accuracy of both methods is similar for matrix elements accumulated far from the nuclear region. However, for atomic properties determined by small distances, the DKB method outperforms the ND approach. In addition, we present a strategy for optimizing the size of the basis sets by choosing progressively smaller number of basis functions for increasingly higher partial waves. This strategy exploits suppression of contributions of high partial waves to typical many-body correlation corrections.

Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations. M.S. Thesis

NASA Technical Reports Server (NTRS)

Simsic, P. L.

1974-01-01

Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

Generation of anomalously energetic suprathermal electrons by an electron beam interacting with a nonuniform plasma

NASA Astrophysics Data System (ADS)

Sydorenko, Dmytro

2015-11-01

Electrons emitted by electrodes surrounding or immersed in the plasma are accelerated by the sheath electric field and become electron beams penetrating the plasma. In plasma applications where controlling the electron velocity distribution function (EVDF) is crucial, these beams are an important factor capable of modifying the EVDF and affecting the discharge properties. Recently, it was reported that an EVDF measured in a dc-rf discharge with 800 V dc voltage has not only a peak of 800 eV electrons emitted from the dc-biased electrode, but also a peak of suprathermal electrons with energy up to several hundred eV. Initial explanation of the suprathermal peak suggested that the fast long plasma waves excited by the beam decay parametrically into ion acoustic waves and short plasma waves with much lower phase velocity which accelerate bulk electrons to suprathermal energies. Particle-in-cell simulation of a dc beam-plasma system, however, reveals that the short waves appear not due to the parametric instability, but due to the plasma nonuniformity. Moreover, the acceleration may occur in two stages. Plasma waves excited by the beam in the middle of the system propagate towards the anode and enter the density gradient area where their wavelength and phase speed rapidly decrease. Acceleration of thermal electrons by these waves is the first stage. Some of the accelerated electrons reflect from the anode sheath, travel through the plasma, reflect near the cathode, and enter the accelerating area again but with the energy higher than before. The acceleration that occurs now is the second stage. The energy of a particle after the second acceleration exceeds the initial thermal energy by an order of magnitude. This two-stage mechanism plays a role in explaining previous observations of energetic suprathermal electrons in similar discharges. The study is performed in collaboration with I. D. Kaganovich (PPPL), P. L. G. Ventzek and L. Chen (Tokyo Electron America).

Numerical Investigation of Shock Wave Propagation in Bone-Like Tissue

NASA Astrophysics Data System (ADS)

Nelms, Matt; Rajendran, Arunachalam

In this investigation, the effects of shock wave propagation in bone-like biomineralized tissue was investigated. The Alligator gar (Atractosteus spatula) exoskeleton is comprised of many disparate scales that provide a biological analog for potential design of flexible protective material systems. The penetration resistant fish scale was modeled by simulating a plate impact test configuration using ABAQUS®finite element (FE) software. The gar scale is identified as a two-phase, (1) hydroxyapatite mineral and (2) collagen protein, biological composite with two distinct layers where a stiff, ceramic-like ganoine overlays a soft, highly ductile bone. The geometry and variation of elastic modulus were determined from high-resolution scanning electron microscopy and dynamic nanoindentation experimentation to develop an idealized computational model for RVE-based FE simulations. The numerical analysis shows the effects of different functional material property variations on the stress histories and energy dissipation generated by wave propagation. Given the constitutive behaviors of the two layers are distinctly different, a brittle tensile damage model was employed to describe the ganoine and Drucker-Prager plasticity was used for the nonlinear response of the bone.

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

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

Pan Xiaoyin; Sahni, Viraht; Graduate School of the City University of New York, 360 Fifth Avenue, New York, New York 10016

2003-01-01

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

Self consistent solution of Schrödinger Poisson equations and some electronic properties of ZnMgO/ZnO hetero structures

NASA Astrophysics Data System (ADS)

Uslu, Salih; Yarar, Zeki

2017-02-01

The epitaxial growth of quantum wells composed of high quality allows the production and application to their device of new structures in low dimensions. The potential profile at the junction is determined by free carriers and by the level of doping. Therefore, the shape of potential is obtained by the electron density. Energy level determines the number of electrons that can be occupied at every level. Energy levels and electron density values of each level must be calculated self consistently. Starting with V(z) test potential, wave functions and electron densities for each energy levels can be calculated to solve Schrödinger equation. If Poisson's equation is solved with the calculated electron density, the electrostatic potential can be obtained. The new V(z) potential can be calculated with using electrostatic potential found beforehand. Thus, the obtained values are calculated self consistently to a certain error criterion. In this study, the energy levels formed in the interfacial potential, electron density in each level and the wave function dependence of material parameters were investigated self consistently.

Ray-tracing studies and path-integrated gains of ELF unducted whistler mode waves in the earth's magnetosphere

NASA Technical Reports Server (NTRS)

Huang, C. Y.; Goertz, C. K.

1983-01-01

Gyroresonance and Landau resonance interactions between unducted low-frequency whistler waves and trapped electrons in the earth's plasmasphere have been studied. Ray paths for waves launched near the plasmapause have been traced. In agreement with recent findings by Thorne et al. (1979), waves have been found which return through the equatorial zone with field-aligned wave normal angles. However, when the growth along the ray path is calculated for such waves, assuming an electron distribution function of the form E exp -n sin exp m alpha, it is found that for all the waves considered, the local growth rate becomes negative before plasmapause reflection, limiting the total gain to small values. Most waves reach zero gain before reflection. This is the result of Landau damping at oblique propagation angles, which necessarily occurs before reflection can take place. It is concluded that the concept of cyclic ray paths does not provide an explanation for the generation of unguided plasmaspheric hiss.

Amplification of a high-frequency electromagnetic wave by a relativistic plasma

NASA Technical Reports Server (NTRS)

Yoon, Peter H.

1990-01-01

The amplification of a high-frequency transverse electromagnetic wave by a relativistic plasma component, via the synchrotron maser process, is studied. The background plasma that supports the transverse wave is considered to be cold, and the energetic component whose density is much smaller than that of the background component has a loss-cone feature in the perpendicular momentum space and a finite field-aligned drift speed. The ratio of the background plasma frequency squared to the electron gyrofrequency squared is taken to be sufficiently larger than unity. Such a parameter regime is relevant to many space and astrophysical situations. A detailed study of the amplification process is carried out over a wide range of physical parameters including the loss-cone index, the ratio of the electron mass energy to the temperature of the energetic component, the field-aligned drift speed, the normalized density, and the wave propagation angle.

The perspectives of femtosecond imaging and spectroscopy of complex materials using electrons

NASA Astrophysics Data System (ADS)

Ruan, Chong-Yu; Duxbury, Phiilp M.; Berz, Martin

2014-09-01

The coexistence of various electronic and structural phases that are close in free-energy is a hallmark in strongly correlated electron systems with emergent properties, such as metal-insulator transition, colossal magnetoresistance, and high-temperature superconductivity. The cooperative phase transitions from one functional state to another can involve entanglements between the electronically and structurally ordered states, hence deciphering the fundamental mechanisms is generally difficult and remains very active in condensed matter physics and functional materials research. We outline the recent ultrafast characterizations of 2D charge-density wave materials, including the nonequilibrium electron dynamics unveiled by ultrafast optical spectroscopy-based techniques sensitive to the electronic order parameter. We also describe the most recent findings from ultrafast electron crystallography, which provide structural aspects to correlate lattice dynamics with electronic evolutions to address the two sides of a coin in the ultrafast switching of a cooperative state. Combining these results brings forth new perspectives and a fuller picture in understanding lightmatter interactions and various switching mechanisms in cooperative systems with many potential applications. We also discuss the prospects of implementing new ultrafast electron imaging as a local probe incorporated with femtosecond select-area diffraction, imaging and spectroscopy to provide a full scope of resolution to tackle the more challenging complex phase transitions on the femtosecond-nanometer scale all at once based on a recent understanding of the spacespace- charge-driven emittance limitation on the ultimate performance of these devices. The projection shows promising parameter space for conducting ultrafast electron micordiffraction at close to single-shot level, which is supported by the latest experimental characterization of such a system.

Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.

PubMed

Ismail-Beigi, Sohrab

2017-09-27

The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.

An Alternative Derivation of the Energy Levels of the "Particle on a Ring" System

NASA Astrophysics Data System (ADS)

Vincent, Alan

1996-10-01

All acceptable wave functions must be continuous mathematical functions. This criterion limits the acceptable functions for a particle in a linear 1-dimensional box to sine functions. If, however, the linear box is bent round into a ring, acceptable wave functions are those which are continuous at the 'join'. On this model some acceptable linear functions become unacceptable for the ring and some unacceptable cosine functions become acceptable. This approach can be used to produce a straightforward derivation of the energy levels and wave functions of the particle on a ring. These simple wave mechanical systems can be used as models of linear and cyclic delocalised systems such as conjugated hydrocarbons or the benzene ring. The promotion energy of an electron can then be used to calculate the wavelength of absorption of uv light. The simple model gives results of the correct order of magnitude and shows that, as the chain length increases, the uv maximum moves to longer wavelengths, as found experimentally.

Delta function excitation of waves in the earth's ionosphere

NASA Technical Reports Server (NTRS)

Vidmar, R. J.; Crawford, F. W.; Harker, K. J.

1983-01-01

Excitation of the earth's ionosphere by delta function current sheets is considered, and the temporal and spatial evolution of wave packets is analyzed for a two-component collisional F2 layer. Approximations of an inverse Fourier-Laplace transform via saddle point methods provide plots of typical wave packets. These illustrate cold plasma wave theory and may be used as a diagnostic tool since it is possible to relate specific features, e.g., the frequency of a modulation envelope, to plasma parameters such as the electron cyclotron frequency. It is also possible to deduce the propagation path length and orientation of a remote radio beacon.

Vlasov Simulation of the Effects of Collisions on the Damping of Electron Plasma Waves

NASA Astrophysics Data System (ADS)

Banks, Jeff; Berger, Richard; Chapman, Thomas; Brunner, Stephan; Tran, T.

2015-11-01

Kinetic simulation of two dimensional plasma waves through direct discretization of the Vlasov equation may be particularly attractive for situations where minimal numerical fluctuation levels are desired, such as when measuring growth rates of plasma wave instabilities. In many cases collisional effects can be important to the evolution of plasma waves because they both set a minimum damping rate for plasma waves and can scatter particles out of resonance through pitch angle scattering. Here we present Vlasov simulations of evolving electron plasma waves (EPWs) in plasmas of varying collisionality. We consider first the effects of electron-ion pitch angle collisions on the frequency and damping, Landau and collisional, of small-amplitude EPWs for a range of collision rates. In addition, the wave phase velocities are extracted from the simulation results and compared with theory. For this study we use the Eulerian-based kinetic code LOKI that evolves the Vlasov-Poisson system in 2+2-dimensional phase space. We then discuss extensions of the collision operator to include thermalization. Discretization of these collision operators using 4th order accurate conservative finite-differencing will be discussed. 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 LDRD program at LLNL under project tracking code 15-ERD-038.

Emergent Phenomena at Oxide Interfaces

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

Hwang, H.Y.

2012-02-16

Transition metal oxides (TMOs) are an ideal arena for the study of electronic correlations because the s-electrons of the transition metal ions are removed and transferred to oxygen ions, and hence the strongly correlated d-electrons determine their physical properties such as electrical transport, magnetism, optical response, thermal conductivity, and superconductivity. These electron correlations prohibit the double occupancy of metal sites and induce a local entanglement of charge, spin, and orbital degrees of freedom. This gives rise to a variety of phenomena, e.g., Mott insulators, various charge/spin/orbital orderings, metal-insulator transitions, multiferroics, and superconductivity. In recent years, there has been a burstmore » of activity to manipulate these phenomena, as well as create new ones, using oxide heterostructures. Most fundamental to understanding the physical properties of TMOs is the concept of symmetry of the order parameter. As Landau recognized, the essence of phase transitions is the change of the symmetry. For example, ferromagnetic ordering breaks the rotational symmetry in spin space, i.e., the ordered phase has lower symmetry than the Hamiltonian of the system. There are three most important symmetries to be considered here. (i) Spatial inversion (I), defined as r {yields} -r. In the case of an insulator, breaking this symmetry can lead to spontaneous electric polarization, i.e. ferroelectricity, or pyroelectricity once the point group belongs to polar group symmetry. (ii) Time-reversal symmetry (T) defined as t {yields} -t. In quantum mechanics, the time-evolution of the wave-function {Psi} is given by the phase factor e{sup -iEt/{h_bar}} with E being the energy, and hence time-reversal basically corresponds to taking the complex conjugate of the wave-function. Also the spin, which is induced by the 'spinning' of the particle, is reversed by time-reversal. Broken T-symmetry is most naturally associated with magnetism, since the spin operator changes sign with T-operation. (iii) Gauge symmetry (G), which is associated with a change in the phase of the wave-function as {Psi} {yields} e{sup i{theta}}{Psi}. Gauge symmetry is connected to the law of charge conservation, and broken G-symmetry corresponds to superconductivity/superfluidity. To summarize, the interplay among these electronic degrees of freedom produces various forms of symmetry breaking patterns of I, T, and G, leading to novel emergent phenomena, which can appear only by the collective behavior of electrons and cannot be expected from individual electrons. Figure 1 shows this schematically by means of several representative phenomena. From this viewpoint, the interfaces of TMOs offer a unique and important laboratory because I is already broken by the structure itself, and the detailed form of broken I-symmetry can often be designed. Also, two-dimensionality usually enhances the effects of electron correlations by reducing their kinetic energy. These two features of oxide interfaces produce many novel effects and functions that cannot be attained in bulk form. Given that the electromagnetic responses are a major source of the physical properties of solids, and new gauge structures often appear in correlated electronic systems, we put 'emergent electromagnetism' at the center of Fig. 1.« less

Many-Body Theory of Proton-Generated Point Defects for Losses of Electron Energy and Photons in Quantum Wells

NASA Astrophysics Data System (ADS)

Huang, Danhong; Iurov, Andrii; Gao, Fei; Gumbs, Godfrey; Cardimona, D. A.

2018-02-01

The effects of point defects on the loss of either energies of ballistic electron beams or incident photons are studied by using a many-body theory in a multi-quantum-well system. This theory includes the defect-induced vertex correction to a bare polarization function of electrons within the ladder approximation, and the intralayer and interlayer screening of defect-electron interactions is also taken into account in the random-phase approximation. The numerical results of defect effects on both energy-loss and optical-absorption spectra are presented and analyzed for various defect densities, numbers of quantum wells, and wave vectors. The diffusion-reaction equation is employed for calculating distributions of point defects in a layered structure. For completeness, the production rate for Frenkel-pair defects and their initial concentration are obtained based on atomic-level molecular-dynamics simulations. By combining the defect-effect, diffusion-reaction, and molecular-dynamics models with an available space-weather-forecast model, it will be possible in the future to enable specific designing for electronic and optoelectronic quantum devices that will be operated in space with radiation-hardening protection and, therefore, effectively extend the lifetime of these satellite onboard electronic and optoelectronic devices. Specifically, this theory can lead to a better characterization of quantum-well photodetectors not only for high quantum efficiency and low dark current density but also for radiation tolerance or mitigating the effects of the radiation.

A TWT upgrade to study wave-particle interactions in plasma

NASA Astrophysics Data System (ADS)

Doveil, Fabrice; Caetano de Sousa, Meirielen; Guyomarc'h, Didier; Kahli, Aissa; Elskens, Yves

2015-11-01

Beside industrial applications, Traveling Wave Tubes (TWT) are useful to mimic and study wave-particle interaction in plasma. We upgraded a TWT, whose slow wave structure is a 4 m long helix (diameter 3.4 cm, pitch 1 mm) of Be-Cu wire (diameter 0.6 mm) wrapped in insulating tape. The helix is inserted in a vacuum glass tube. At one end, an electron gun produces a beam propagating along the helix, radially confined by a constant axial magnetic field. Movable probes, capacitively coupled to the helix through the glass tube, launch and monitor waves generated by an arbitrary waveform generator at a few tens of MHz. At the other end of the helix, a trochoidal analyzer allows to reconstruct the electron distribution functions of the beam after its self-consistent interaction with the waves. Linear properties of the new device will be reported. The measured coupling coefficients of each probe with the helix are used to reconstruct the growth and saturation of a launched wave as it interacts with the electron beam. J-B. Faure and V. Long are thanked for their efficient help in designing and using a new way to build the helix.

Acoustic Disturbances in Galaxy Clusters

NASA Astrophysics Data System (ADS)

Zweibel, Ellen G.; Mirnov, Vladimir V.; Ruszkowski, Mateusz; Reynolds, Christopher S.; Yang, H.-Y. Karen; Fabian, Andrew C.

2018-05-01

Galaxy cluster cores are pervaded by hot gas which radiates at far too high a rate to maintain any semblance of a steady state; this is referred to as the cooling flow problem. Of the many heating mechanisms that have been proposed to balance radiative cooling, one of the most attractive is the dissipation of acoustic waves generated by active galactic nuclei. Fabian et al. showed that if the waves are nearly adiabatic, wave damping due to heat conduction and viscosity must be well below standard Coulomb rates in order to allow the waves to propagate throughout the core. Because of the importance of this result, we have revisited wave dissipation under galaxy cluster conditions in a way that accounts for the self-limiting nature of dissipation by electron thermal conduction, allows the electron and ion temperature perturbations in the waves to evolve separately, and estimates kinetic effects by comparing to a semicollisionless theory. While these effects considerably enlarge the toolkit for analyzing observations of wavelike structures and developing a quantitative theory for wave heating, the drastic reduction of transport coefficients proposed in Fabian et al. remains the most viable path to acoustic wave heating of galaxy cluster cores.

A generalized plasma dispersion function for electron damping in tokamak plasmas

DOE PAGES

Berry, L. A.; Jaeger, E. F.; Phillips, C. K.; ...

2016-10-14

Radio frequency wave propagation in finite temperature, magnetized plasmas exhibits a wide range of physics phenomena. The plasma response is nonlocal in space and time, and numerous modes are possible with the potential for mode conversions and transformations. Additionally, diffraction effects are important due to finite wavelength and finite-size wave launchers. Multidimensional simulations are required to describe these phenomena, but even with this complexity, the fundamental plasma response is assumed to be the uniform plasma response with the assumption that the local plasma current for a Fourier mode can be described by the Stix conductivity. But, for plasmas with non-uniformmore » magnetic fields, the wave vector itself is nonlocal. When resolved into components perpendicular (k ) and parallel (k ||) to the magnetic field, locality of the parallel component can easily be violated when the wavelength is large. The impact of this inconsistency is that estimates of the wave damping can be incorrect (typically low) due to unresolved resonances. For the case of ion cyclotron damping, this issue has already been addressed by including the effect of parallel magnetic field gradients. In this case, a modified plasma response (Z function) allows resonance broadening even when k || = 0, and this improves the convergence and accuracy of wave simulations. In our paper, we extend this formalism to include electron damping and find improved convergence and accuracy for parameters where electron damping is dominant, such as high harmonic fast wave heating in the NSTX-U tokamak, and helicon wave launch for off-axis current drive in the DIII-D tokamak.« less

Lower Hybrid Oscillations in Multicomponent Space Plasmas Subjected to Ion Cyclotron Waves

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Krivorutsky, E. N.; Moore, T. E.; Liemohn, M. W.; Horwitz, J. L.

1997-01-01

It is found that in multicomponent plasmas subjected to Alfven or fast magnetosonic waves, such as are observed in regions of the outer plasmasphere and ring current-plasmapause overlap, lower hybrid oscillations are generated. The addition of a minor heavy ion component to a proton-electron plasma significantly lowers the low-frequency electric wave amplitude needed for lower hybrid wave excitation. It is found that the lower hybrid wave energy density level is determined by the nonlinear process of induced scattering by ions and electrons; hydrogen ions in the region of resonant velocities are accelerated; and nonresonant particles are weakly heated due to the induced scattering. For a given example, the light resonant ions have an energy gain factor of 20, leading to the development of a high-energy tail in the H(+) distribution function due to low-frequency waves.

Beam-plasma coupling physics in support of active experiments

NASA Astrophysics Data System (ADS)

Yakymenko, K.; Delzanno, G. L.; Roytershteyn, V.

2017-12-01

The recent development of compact relativistic accelerators might open up a new era of active experiments in space, driven by important scientific and national security applications. Examples include using electron beams to trace magnetic field lines and establish causality between physical processes occurring in the magnetosphere and those in the ionosphere. Another example is the use of electron beams to trigger waves in the near-Earth environment. Waves could induce pitch-angle scattering and precipitation of energetic electrons, acting as an effective radiation belt remediation scheme. In this work, we revisit the coupling between an electron beam and a magnetized plasma in the framework of linear cold-plasma theory. We show that coupling can occur through two different regimes. In the first, a non-relativistic beam radiates through whistler waves. This is well known, and was in fact the focus of many rockets and space-shuttle campaigns aimed at demonstrating whistler emissions in the eighties. In the second regime, the beam radiates through extraordinary (R-X) modes. Nonlinear simulations with a highly-accurate Vlasov code support the theoretical results qualitatively and demonstrate that the radiated power through R-X modes can be much larger than in the whistler regime. Test-particle simulations in the wave electromagnetic field will also be presented to assess the efficiency of these waves in inducing pitch-angle scattering via wave-particle interactions. Finally, the implications of these results for a rocket active experiment in the ionosphere and for a radiation belt remediation scheme will be discussed.

Free-Free Transitions in the Presence of Laser Fields at Very Low Incident Electron Energy

NASA Technical Reports Server (NTRS)

Bhatia, Anand K.; Sinha, Chandana

2009-01-01

We study the free-free transition in electron-hydrogenic systems in ground state in presence of an external laser field at very low incident energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen to be monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser in a nonperturbative manner by choosing a Volkov wave function for it The scattering wave function for the electron is solved numerically by taking into account the effect of the electron exchange, short-range as well as of the long-range interactions to get the S and P wave phase shifts while for the higher angular momentum phase shifts, the exchange approximation has only been considered. We calculate the laser-assisted differential cross sections (LADCS) for the aforesaid free-free transition process for single photon absorption/emission. The laser intensity is chosen to be much less than the atomic field intensity. A strong suppression is noted in the LADCS as compared to the field free (FF) cross sections. Unlike the FF ones, the LADCS exhibit some oscillations having a distinct maximum at a low value of the scattering angle depending on the laser parameters as well as on the incident energies.

Superoscillating electron wave functions with subdiffraction spots

NASA Astrophysics Data System (ADS)

Remez, Roei; Tsur, Yuval; Lu, Peng-Han; Tavabi, Amir H.; Dunin-Borkowski, Rafal E.; Arie, Ady

2017-03-01

Almost one and a half centuries ago, Abbe [Arch. Mikrosk. Anat. 9, 413 (1873), 10.1007/BF02956173] and shortly after Lord Rayleigh [Philos. Mag. Ser. 5 8, 261 (1879), 10.1080/14786447908639684] showed that, when an optical lens is illuminated by a plane wave, a diffraction-limited spot with radius 0.61 λ /sinα is obtained, where λ is the wavelength and α is the semiangle of the beam's convergence cone. However, spots with much smaller features can be obtained at the focal plane when the lens is illuminated by an appropriately structured beam. Whereas this concept is known for light beams, here, we show how to realize it for a massive-particle wave function, namely, a free electron. We experimentally demonstrate an electron central spot of radius 106 pm, which is more than two times smaller than the diffraction limit of the experimental setup used. In addition, we demonstrate that this central spot can be structured by adding orbital angular momentum to it. The resulting superoscillating vortex beam has a smaller dark core with respect to a regular vortex beam. This family of electron beams having hot spots with arbitrarily small features and tailored structures could be useful for studying electron-matter interactions with subatomic resolution.

Radiation from long pulse train electron beams in space plasmas

NASA Technical Reports Server (NTRS)

Harker, K. J.; Banks, P. M.

1985-01-01

A previous study of electromagnetic radiation from a finite train of electron pulses is extended to an infinite train of such pulses. The electrons are assumed to follow an idealized helical path through a space plasma in such a manner as to retain their respective position within the beam. This leads to radiation by coherent spontaneous emission. The waves of interest in this region are the whistler slow (compressional) and fast (torsional) Alfven waves. Although a general theory is developed, analysis is then restricted to two approximations, the short and long electron beam. Formulas for the radiation per unit solid angle from the short beam are presented as a function of both propagation and ray angles, electron beam pulse width and separation and beam current, voltage, and pitch angle. Similar formulas for the total power radiated from the long beam are derived as a function of frequency, propagation angle, and ray angle. Predictions of the power radiated are presented for representative examples as determined by the long beam theory.

Electron Source based on Superconducting RF

NASA Astrophysics Data System (ADS)

Xin, Tianmu

High-bunch-charge photoemission electron-sources operating in a Continuous Wave (CW) mode can provide high peak current as well as the high average current which are required for many advanced applications of accelerators facilities, for example, electron coolers for hadron beams, electron-ion colliders, and Free-Electron Lasers (FELs). Superconducting Radio Frequency (SRF) has many advantages over other electron-injector technologies, especially when it is working in CW mode as it offers higher repetition rate. An 112 MHz SRF electron photo-injector (gun) was developed at Brookhaven National Laboratory (BNL) to produce high-brightness and high-bunch-charge bunches for electron cooling experiments. The gun utilizes a Quarter-Wave Resonator (QWR) geometry for a compact structure and improved electron beam dynamics. The detailed RF design of the cavity, fundamental coupler and cathode stalk are presented in this work. A GPU accelerated code was written to improve the speed of simulation of multipacting, an important hurdle the SRF structure has to overcome in various locations. The injector utilizes high Quantum Efficiency (QE) multi-alkali photocathodes (K2CsSb) for generating electrons. The cathode fabrication system and procedure are also included in the thesis. Beam dynamic simulation of the injector was done with the code ASTRA. To find the optimized parameters of the cavities and beam optics, the author wrote a genetic algorithm Python script to search for the best solution in this high-dimensional parameter space. The gun was successfully commissioned and produced world record bunch charge and average current in an SRF photo-injector.

Attosecond-resolved photoionization of chiral molecules.

PubMed

Beaulieu, S; Comby, A; Clergerie, A; Caillat, J; Descamps, D; Dudovich, N; Fabre, B; Géneaux, R; Légaré, F; Petit, S; Pons, B; Porat, G; Ruchon, T; Taïeb, R; Blanchet, V; Mairesse, Y

2017-12-08

Chiral light-matter interactions have been investigated for two centuries, leading to the discovery of many chiroptical processes used for discrimination of enantiomers. Whereas most chiroptical effects result from a response of bound electrons, photoionization can produce much stronger chiral signals that manifest as asymmetries in the angular distribution of the photoelectrons along the light-propagation axis. We implemented self-referenced attosecond photoelectron interferometry to measure the temporal profile of the forward and backward electron wave packets emitted upon photoionization of camphor by circularly polarized laser pulses. We measured a delay between electrons ejected forward and backward, which depends on the ejection angle and reaches 24 attoseconds. The asymmetric temporal shape of electron wave packets emitted through an autoionizing state further reveals the chiral character of strongly correlated electronic dynamics. Copyright © 2017 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Density matrix embedding in an antisymmetrized geminal power bath

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

Tsuchimochi, Takashi; Welborn, Matthew; Van Voorhis, Troy, E-mail: tvan@mit.edu

2015-07-14

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlationmore » energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation.« less

The Strange (Hi)story of Particles and Waves

NASA Astrophysics Data System (ADS)

Zeh, H. Dieter

2016-03-01

This is an attempt of a non-technical but conceptually consistent presentation of quantum theory in a historical context. While the first part is written for a general readership, Section 5 may appear a bit provocative to some quantum physicists. I argue that the single-particle wave functions of quantum mechanics have to be correctly interpreted as field modes that are "occupied once" (i.e. first excited states of the corresponding quantum oscillators in the case of boson fields). Multiple excitations lead to apparent many-particle wave functions, while the quantum states proper are defined by wave function(al)s on the "configuration" space of fundamental fields, or on another, as yet elusive, fundamental local basis.

Kinetic-scale fluctuations resolved with the Fast Plasma Investigation on NASA's Magnetospheric Multiscale mission.

NASA Astrophysics Data System (ADS)

Gershman, D. J.; Figueroa-Vinas, A.; Dorelli, J.; Goldstein, M. L.; Shuster, J. R.; Avanov, L. A.; Boardsen, S. A.; Stawarz, J. E.; Schwartz, S. J.; Schiff, C.; Lavraud, B.; Saito, Y.; Paterson, W. R.; Giles, B. L.; Pollock, C. J.; Strangeway, R. J.; Russell, C. T.; Torbert, R. B.; Moore, T. E.; Burch, J. L.

2017-12-01

Measurements from the Fast Plasma Investigation (FPI) on NASA's Magnetospheric Multiscale (MMS) mission have enabled unprecedented analyses of kinetic-scale plasma physics. FPI regularly provides estimates of current density and pressure gradients of sufficient accuracy to evaluate the relative contribution of terms in plasma equations of motion. In addition, high-resolution three-dimensional velocity distribution functions of both ions and electrons provide new insights into kinetic-scale processes. As an example, for a monochromatic kinetic Alfven wave (KAW) we find non-zero, but out-of-phase parallel current density and electric field fluctuations, providing direct confirmation of the conservative energy exchange between the wave field and particles. In addition, we use fluctuations in current density and magnetic field to calculate the perpendicular and parallel wavelengths of the KAW. Furthermore, examination of the electron velocity distribution inside the KAW reveals a population of electrons non-linearly trapped in the kinetic-scale magnetic mirror formed between successive wave peaks. These electrons not only contribute to the wave's parallel electric field but also account for over half of the density fluctuations within the wave, supplying an unexpected mechanism for maintaining quasi-neutrality in a KAW. Finally, we demonstrate that the employed wave vector determination technique is also applicable to broadband fluctuations found in Earth's turbulent magnetosheath.

Trial wave functions for a composite Fermi liquid on a torus

NASA Astrophysics Data System (ADS)

Fremling, M.; Moran, N.; Slingerland, J. K.; Simon, S. H.

2018-01-01

We study the two-dimensional electron gas in a magnetic field at filling fraction ν =1/2 . At this filling the system is in a gapless state which can be interpreted as a Fermi liquid of composite fermions. We construct trial wave functions for the system on a torus, based on this idea, and numerically compare these to exact wave functions for small systems found by exact diagonalization. We find that the trial wave functions give an excellent description of the ground state of the system, as well as its charged excitations, in all momentum sectors. We analyze the dispersion of the composite fermions and the Berry phase associated with dragging a single fermion around the Fermi surface and comment on the implications of our results for the current debate on whether composite fermions are Dirac fermions.

A single-sided representation for the homogeneous Green's function of a unified scalar wave equation.

PubMed

Wapenaar, Kees

2017-06-01

A unified scalar wave equation is formulated, which covers three-dimensional (3D) acoustic waves, 2D horizontally-polarised shear waves, 2D transverse-electric EM waves, 2D transverse-magnetic EM waves, 3D quantum-mechanical waves and 2D flexural waves. The homogeneous Green's function of this wave equation is a combination of the causal Green's function and its time-reversal, such that their singularities at the source position cancel each other. A classical representation expresses this homogeneous Green's function as a closed boundary integral. This representation finds applications in holographic imaging, time-reversed wave propagation and Green's function retrieval by cross correlation. The main drawback of the classical representation in those applications is that it requires access to a closed boundary around the medium of interest, whereas in many practical situations the medium can be accessed from one side only. Therefore, a single-sided representation is derived for the homogeneous Green's function of the unified scalar wave equation. Like the classical representation, this single-sided representation fully accounts for multiple scattering. The single-sided representation has the same applications as the classical representation, but unlike the classical representation it is applicable in situations where the medium of interest is accessible from one side only.

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

NASA Astrophysics Data System (ADS)

Schamel, Hans; Eliasson, Bengt

2016-05-01

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

Ultra-Flexibility and Unusual Electronic, Magnetic and Chemical Properties of Waved Graphenes and Nanoribbons

PubMed Central

Pan, Hui; Chen, Bin

2014-01-01

Two-dimensional materials have attracted increasing attention because of their particular properties and potential applications in next-generation nanodevices. In this work, we investigate the physical and chemical properties of waved graphenes/nanoribbons based on first-principles calculations. We show that waved graphenes are compressible up to a strain of 50% and ultra-flexible because of the vanishing in-plane stiffness. The conductivity of waved graphenes is reduced due to charge decoupling under high compression. Our analysis of pyramidalization angles predicts that the chemistry of waved graphenes can be easily controlled by modulating local curvatures. We further demonstrate that band gaps of armchair waved graphene nanoribbons decrease with the increase of compression if they are asymmetrical in geometry, while increase if symmetrical. For waved zigzag nanoribbons, their anti-ferromagnetic states are strongly enhanced by increasing compression. The versatile functions of waved graphenes enable their applications in multi-functional nanodevices and sensors. PMID:24569444

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules

NASA Astrophysics Data System (ADS)

Meena, Deep Raj; Gadre, Shridhar R.; Balanarayan, P.

2018-03-01

The present work describes a code for evaluating the electron momentum density (EMD), its moments and the associated Shannon information entropy for a multi-electron molecular system. The code works specifically for electronic wave functions obtained from traditional electronic structure packages such as GAMESS and GAUSSIAN. For the momentum space orbitals, the general expression for Gaussian basis sets in position space is analytically Fourier transformed to momentum space Gaussian basis functions. The molecular orbital coefficients of the wave function are taken as an input from the output file of the electronic structure calculation. The analytic expressions of EMD are evaluated over a fine grid and the accuracy of the code is verified by a normalization check and a numerical kinetic energy evaluation which is compared with the analytic kinetic energy given by the electronic structure package. Apart from electron momentum density, electron density in position space has also been integrated into this package. The program is written in C++ and is executed through a Shell script. It is also tuned for multicore machines with shared memory through OpenMP. The program has been tested for a variety of molecules and correlated methods such as CISD, Møller-Plesset second order (MP2) theory and density functional methods. For correlated methods, the PAREMD program uses natural spin orbitals as an input. The program has been benchmarked for a variety of Gaussian basis sets for different molecules showing a linear speedup on a parallel architecture.

Simulation of emission and propagation of coherent synchrotron radiation wave fronts using the methods of wave optics

NASA Astrophysics Data System (ADS)

Chubar, O.

2006-09-01

The paper describes methods of efficient calculation of spontaneous synchrotron radiation (SR) by relativistic electrons in storage rings, and propagation of this radiation through optical elements and drift spaces of beamlines, using the principles of wave optics. In addition to the SR from one electron, incoherent and coherent synchrotron radiation (CSR) emitted by electron bunches is treated. CPU-efficient CSR calculation method taking into account 6D phase space distribution of electrons in a bunch is proposed. The properties of CSR emitted by electron bunches with small longitudinal and large transverse size are studied numerically (such situation can be realized in storage rings e.g. by transverse deflection of the electron bunches in special RF cavities). It is shown that if the transverse size of a bunch is much larger than the diffraction limit for single-electron SR at a given wavelength - it affects the angular distribution of the CSR at this wavelength and reduces the coherent flux. Nevertheless, for transverse bunch dimensions up to several millimeters and the longitudinal bunch size smaller than hundred micrometers, the resulting CSR flux in the far infrared spectral range is still many orders of magnitude higher than the flux of incoherent SR.

Ionospheric modification by radio waves: An overview and novel applications

NASA Astrophysics Data System (ADS)

Kosch, M. J.

2008-12-01

High-power high-frequency radio waves, when beamed into the Earth's ionosphere, can heat the plasma by particle collisions in the D-layer or generate wave-plasma resonances in the F-layer. These basic phenomena have been used in many research applications. In the D-layer, ionospheric currents can be modulated through conductance modification to produce artificial ULF and VLF waves, which propagate allowing magnetospheric research. In the mesopause, PMSE can be modified allowing dusty plasma research. In the F-layer, wave-plasma interactions generate a variety of artificially stimulated phenomena, such as (1) magnetic field-aligned plasma irregularities linked to anomalous radio wave absorption, (2) stimulated electromagnetic emissions linked to upper-hybrid resonance, (3) optical emissions linked to electron acceleration and collisions with neutrals, and (4) Langmuir turbulence linked to enhanced radar backscatter. These phenomena are reviewed. In addition, some novel applications of ionospheric heaters will be presented, including HF radar sounding of the magnetosphere, the production of E-region optical emissions, and measurements of D-region electron temperature for controlled PMSE research.

A new single-particle basis for nuclear many-body calculations

NASA Astrophysics Data System (ADS)

Puddu, G.

2017-10-01

Predominantly, harmonic oscillator single-particle wave functions are the preferred choice for a basis in ab initio nuclear many-body calculations. These wave-functions, although very convenient in order to evaluate the matrix elements of the interaction in the laboratory frame, have too fast a fall-off at large distances. In the past, as an alternative to the harmonic oscillator, other single-particle wave functions have been proposed. In this work, we propose a new single-particle basis, directly linked to nucleon-nucleon interaction. This new basis is orthonormal and complete, has the proper asymptotic behavior at large distances and does not contain the continuum which would pose severe convergence problems in nuclear many body calculations. We consider the newly proposed NNLO-opt nucleon-nucleon interaction, without any renormalization. We show that, unlike other bases, this single-particle representation has a computational cost similar to the harmonic oscillator basis with the same space truncation and it gives lower energies for 6He and 6Li.

The Peoples Republic of China High-Frequency Gravitational Wave Research Program

NASA Astrophysics Data System (ADS)

Baker, Robert M. L.

2009-03-01

For the past decade the Peoples Republic of China has been increasingly active in the pursuit of High-Frequency Gravitational Wave (HFGW) research. Much of their progress has been during 2008. An epochal achievement was the publication of the theoretical analysis of the Li-Baker HFGW detector in the European Physical Journal C (Li, et al., 2008), "Perturbative Photon Fluxes Generated by High-Frequency Gravitational Waves and Their Physical Effects"). Many Chinese scientists and graduate students have participated in these HFGW studies and their contributions are briefly discussed. Some of the key scientists and their institutions are as follows: first from Chongqing University: Zhenyun Fang, Director of the Institute of Theoretical Physics, Xing gang Wu, The Institute of Theoretical Physics, Nan Yang, The Institute of Gravitational Physics; Jun Luo, Huazhong University of Science and Technology (HUST), Wuhan, China, the Head of Gravitational Laboratory, Yang Zhang, University of Science and Technology of China, Associate Dean of the College of Sciences, Biao Li, Institute of Electronic Engineering of China Academy of Engineering Physics (CAEP), Chief of Microwave Antenna Division, Chuan-Ming Zhou, Technology Committee of Institute of Electronic Engineering of the CAEP, Jie Zhou, Institute of Electronic Engineering of the CAEP, Chief of the Signal Processing Division; Weijia Wen, Department of Physics, The Hong Kong University of Science and Technology. This Chinese HFGW team includes two parts: (1) Theoretical study and (2) Experimental investigation. These two parts have closed relations, and many cross projects, including cooperation between the American GravWave and Chinese HFGW teams. Referring to financial support, The Institute of Electronic Engineering (i.e., Microwave Laboratory) has already (June 2008) provided support more than three million Yuan for the HFGW detection project and this activity is discussed.

Influence of Non-Maxwellian Particles on Dust Acoustic Waves in a Dusty Magnetized Plasma

NASA Astrophysics Data System (ADS)

M. Nouri, Kadijani; Zareamoghaddam, H.

2013-11-01

In this paper an investigation into dust acoustic solitary waves (DASWs) in the presence of superthermal electrons and ions in a magnetized plasma with cold dust grains and trapped electrons is discussed. The dynamic of both electrons and ions is simulated by the generalized Lorentzian (κ) distribution function (DF). The dust grains are cold and their dynamics are studied by hydrodynamic equations. The basic set of fluid equations is reduced to modified Korteweg-de Vries (mKdV) equation using Reductive Perturbation Theory (RPT). Two types of solitary waves, fast and slow dust acoustic soliton (DAS) exist in this plasma. Calculations reveal that compressive solitary structures are possibly propagated in the plasma where dust grains are negatively (or positively) charged. The properties of DASs are also investigated numerically.

First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anion

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

Noguchi, Yoshifumi, E-mail: y.noguchi@issp.u-tokyo.ac.jp; Hiyama, Miyabi; Akiyama, Hidefumi

2014-07-28

The optical properties of an isolated firefly luciferin anion are investigated by using first-principles calculations, employing the many-body perturbation theory to take into account the excitonic effect. The calculated photoabsorption spectra are compared with the results obtained using the time-dependent density functional theory (TDDFT) employing the localized atomic orbital (AO) basis sets and a recent experiment in vacuum. The present method well reproduces the line shape at the photon energy corresponding to the Rydberg and resonance excitations but overestimates the peak positions by about 0.5 eV. However, the TDDFT-calculated positions of some peaks are closer to those of the experiment.more » We also investigate the basis set dependency in describing the free electron states above vacuum level and the excitons involving the transitions to the free electron states and conclude that AO-only basis sets are inaccurate for free electron states and the use of a plane wave basis set is required.« less

Laser-Excited Electronic and Thermal Elastic Vibrations in a Semiconductor Rectangular Plate

NASA Astrophysics Data System (ADS)

Todorović, D. M.; Cretin, B.; Vairac, P.; Song, Y. Q.; Rabasović, M. D.; Markushev, D. D.

2013-09-01

Photoacoustic and photothermal effects can be important as driven mechanisms for micro-(opto)-electro-mechanical structures (MOEMS). A new approach for a producing a compact, lightweight, highly sensitive detector is provided by MOEMS technology, which is based on the elastic bending of microstructure generated by absorption of modulated optical power. The electronic and thermal elastic vibrations (the electronic deformation and thermoelastic mechanisms of elastic wave generation) in a semiconductor rectangular simply supported plate (3D geometry), photogenerated by a focused and intensity-modulated laser beam, were studied. The theoretical model for the elastic displacements space and frequency distribution by using the Green function method was given. The amplitude of the elastic bending in the rectangular plate was calculated and analyzed, including the thermalization and surface and volume recombination heat sources. The theoretical results were compared with the experimental data. These investigations are important for many practical experimental situations (atomic force microscopy, thermal microscopy, thermoelastic microscopy, etc.) and sensors and actuators.

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition. 2; Inclusion of Exchange

NASA Technical Reports Server (NTRS)

Shertzer, Janine; Temkin, Aaron

2004-01-01

The development of a practical method of accurately calculating the full scattering amplitude, without making a partial wave decomposition is continued. The method is developed in the context of electron-hydrogen scattering, and here exchange is dealt with by considering e-H scattering in the static exchange approximation. The Schroedinger equation in this approximation can be simplified to a set of coupled integro-differential equations. The equations are solved numerically for the full scattering wave function. The scattering amplitude can most accurately be calculated from an integral expression for the amplitude; that integral can be formally simplified, and then evaluated using the numerically determined wave function. The results are essentially identical to converged partial wave results.

A new generation of effective core potentials for correlated calculations

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

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less

A new generation of effective core potentials for correlated calculations

DOE PAGES

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; ...

2017-12-12

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less

Undamped electrostatic plasma waves

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

Valentini, F.; Perrone, D.; Veltri, P.

2012-09-15

Electrostatic waves in a collision-free unmagnetized plasma of electrons with fixed ions are investigated for electron equilibrium velocity distribution functions that deviate slightly from Maxwellian. Of interest are undamped waves that are the small amplitude limit of nonlinear excitations, such as electron acoustic waves (EAWs). A deviation consisting of a small plateau, a region with zero velocity derivative over a width that is a very small fraction of the electron thermal speed, is shown to give rise to new undamped modes, which here are named corner modes. The presence of the plateau turns off Landau damping and allows oscillations withmore » phase speeds within the plateau. These undamped waves are obtained in a wide region of the (k,{omega}{sub R}) plane ({omega}{sub R} being the real part of the wave frequency and k the wavenumber), away from the well-known 'thumb curve' for Langmuir waves and EAWs based on the Maxwellian. Results of nonlinear Vlasov-Poisson simulations that corroborate the existence of these modes are described. It is also shown that deviations caused by fattening the tail of the distribution shift roots off of the thumb curve toward lower k-values and chopping the tail shifts them toward higher k-values. In addition, a rule of thumb is obtained for assessing how the existence of a plateau shifts roots off of the thumb curve. Suggestions are made for interpreting experimental observations of electrostatic waves, such as recent ones in nonneutral plasmas.« less

Coherent control of plasma dynamics

NASA Astrophysics Data System (ADS)

He, Zhaohan

2014-10-01

The concept of coherent control - precise measurement or determination of a process through control of the phase of an applied oscillating field - has been applied to numerous systems with great success. Here, we demonstrate the use of coherent control on plasma dynamics in a laser wakefield electron acceleration experiment. A tightly focused femtosecond laser pulse (10 mJ, 35 fs) was used to generate electron beams by plasma wakefield acceleration in the density down ramp. The technique is based on optimization of the electron beam using a deformable mirror adaptive optical system with an iterative evolutionary genetic algorithm. The image of the electrons on a scintillator screen was processed and used in a fitness function as direct feedback for the optimization algorithm. This coherent manipulation of the laser wavefront leads to orders of magnitude improvement to the electron beam properties such as the peak charge and beam divergence. The laser beam optimized to generate the best electron beam was not the one with the ``best'' focal spot. When a particular wavefront of laser light interacts with plasma, it can affect the plasma wave structures and trapping conditions of the electrons in a complex way. For example, Raman forward scattering, envelope self-modulation, relativistic self-focusing, and relativistic self-phase modulation and many other nonlinear interactions modify both the pulse envelope and phase as the pulse propagates, in a way that cannot be easily predicted and that subsequently dictates the formation of plasma waves. The optimal wavefront could be successfully determined via the heuristic search under laser-plasma conditions that were not known a priori. Control and shaping of the electron energy distribution was found to be less effective, but was still possible. Particle-in-cell simulations were performed to show that the mode structure of the laser beam can affect the plasma wave structure and trapping conditions of electrons, which subsequently produces electron beams with a different divergence. The proof-of-principle demonstration of coherent control for plasmas opens new possibilities for future laser-based accelerators and their applications. This study should also enable a significantly improved understanding of the complex dynamics of laser plasma interactions. This work was supported by DARPA under Contract No. N66001-11-1-4208, the NSF under Contract No. 0935197 and MCubed at the University of Michigan.

Elucidating the role of surface passivating ligand structural parameters in hole wave function delocalization in semiconductor cluster molecules.

PubMed

Teunis, Meghan B; Nagaraju, Mulpuri; Dutta, Poulami; Pu, Jingzhi; Muhoberac, Barry B; Sardar, Rajesh; Agarwal, Mangilal

2017-09-28

This article describes the mechanisms underlying electronic interactions between surface passivating ligands and (CdSe) 34 semiconductor cluster molecules (SCMs) that facilitate band-gap engineering through the delocalization of hole wave functions without altering their inorganic core. We show here both experimentally and through density functional theory calculations that the expansion of the hole wave function beyond the SCM boundary into the ligand monolayer depends not only on the pre-binding energetic alignment of interfacial orbitals between the SCM and surface passivating ligands but is also strongly influenced by definable ligand structural parameters such as the extent of their π-conjugation [π-delocalization energy; pyrene (Py), anthracene (Anth), naphthalene (Naph), and phenyl (Ph)], binding mode [dithiocarbamate (DTC, -NH-CS 2 - ), carboxylate (-COO - ), and amine (-NH 2 )], and binding head group [-SH, -SeH, and -TeH]. We observe an unprecedentedly large ∼650 meV red-shift in the lowest energy optical absorption band of (CdSe) 34 SCMs upon passivating their surface with Py-DTC ligands and the trend is found to be Ph- < Naph- < Anth- < Py-DTC. This shift is reversible upon removal of Py-DTC by triethylphosphine gold(i) chloride treatment at room temperature. Furthermore, we performed temperature-dependent (80-300 K) photoluminescence lifetime measurements, which show longer lifetime at lower temperature, suggesting a strong influence of hole wave function delocalization rather than carrier trapping and/or phonon-mediated relaxation. Taken together, knowledge of how ligands electronically interact with the SCM surface is crucial to semiconductor nanomaterial research in general because it allows the tuning of electronic properties of nanomaterials for better charge separation and enhanced charge transfer, which in turn will increase optoelectronic device and photocatalytic efficiencies.

New trial wave function for the nuclear cluster structure of nuclei

NASA Astrophysics Data System (ADS)

Zhou, Bo

2018-04-01

A new trial wave function is proposed for nuclear cluster physics, in which an exact solution to the long-standing center-of-mass problem is given. In the new approach, the widths of the single-nucleon Gaussian wave packets and the widths of the relative Gaussian wave functions describing correlations of nucleons or clusters are treated as variables in the explicit intrinsic wave function of the nuclear system. As an example, this new wave function was applied to study the typical {^{20}Ne} (α+{{^{16}}O}) cluster system. By removing exactly the spurious center-of-mass effect in a very simple way, the energy curve of {^{20}Ne} was obtained by variational calculations with the width of the α cluster, the width of the {{^{16}}O} cluster, and the size parameter of the nucleus. These are considered the three crucial variational variables in describing the {^{20}Ne} (α+{{^{16}}O}) cluster system. This shows that the new wave function can be a very interesting new tool for studying many-body and cluster effects in nuclear physics.

Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Tubman, Norm M.; Whaley, K. Birgitta; Head-Gordon, Martin

2017-10-01

Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size, thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI calculation is a weighted set of electronic configurations, which can also be expressed in terms of excitations from a reference configuration. The excitation amplitudes contain information on the complexity of the electronic wave function, but this information is contaminated by contributions from disconnected excitations, i.e., those excitations that are just products of independent lower-level excitations. The unwanted contributions can be removed via a cluster decomposition procedure, making it possible to examine the importance of connected excitations in complicated multireference molecules which are outside the reach of conventional algorithms. We present an implementation of the cluster decomposition analysis and apply it to both true FCI wave functions, as well as wave functions generated from the adaptive sampling CI algorithm. The cluster decomposition is useful for interpreting calculations in chemical studies, as a diagnostic for the convergence of various excitation manifolds, as well as as a guidepost for polynomially scaling electronic structure models. Applications are presented for (i) the double dissociation of water, (ii) the carbon dimer, (iii) the π space of polyacenes, and (iv) the chromium dimer. While the cluster amplitudes exhibit rapid decay with an increasing rank for the first three systems, even connected octuple excitations still appear important in Cr2, suggesting that spin-restricted single-reference coupled-cluster approaches may not be tractable for some problems in transition metal chemistry.

Retina as Reciprocal Spatial Fourier Transform Space Implies ``Wave-transformation'' Functions, String Theory, the Inappropriate Uncertainty Principle, and Predicts ``Quarked'' Protons.

NASA Astrophysics Data System (ADS)

Mc Leod, Roger David; Mc Leod, David M.

2007-10-01

Vision, via transform space: ``Nature behaves in a reciprocal way;' also, Rect x pressure-input sense-reports as Sinc p, indicating brain interprets reciprocal ``p'' space as object space. Use Mott's and Sneddon's Wave Mechanics and Its Applications. Wave transformation functions are strings of positron, electron, proton, and neutron; uncertainty is a semantic artifact. Neutrino-string de Broglie-Schr"odinger wave-function models for electron, positron, suggest three-quark models for protons, neutrons. Variably vibrating neutrino-quills of this model, with appropriate mass-energy, can be a vertical proton string, quills leftward; thread string circumferentially, forming three interlinked circles with ``overpasses''. Diameters are 2:1:2, center circle has quills radially outward; call it a down quark, charge --1/3, charge 2/3 for outward quills, the up quarks of outer circles. String overlap summations are nodes; nodes also far left and right. Strong nuclear forces may be --px. ``Dislodging" positron with neutrino switches quark-circle configuration to 1:2:1, `downers' outside. Unstable neutron charge is 0. Atoms build. With scale factors, retinal/vision's, and quantum mechanics,' spatial Fourier transforms/inverses are equivalent.

Scex 3 and Electron Echo 7, a Comparison of Data from Two Rocket Experiments.

NASA Astrophysics Data System (ADS)

Bale, Stuart Douglas

Results from two separate active sounding rocket experiments are presented and discussed. The SCEX III sounding rocket (NASA 39.002 UE) and Electron Echo 7 (NASA 36.015) were both launched from the Poker Flat Research Range (65.1^circ N, 147.5^circ W) near Fairbanks, Alaska, on 1 February, 1990 and 9 February, 1988, respectively. Each payload was equipped with an electron accelerator to study both natural and beam-related plasma phenomena. Data from the SCEX III retarding potential analyzer (RPA) and 3805 A and 3914 A photometers show evidence of a plasma discharge process occurring concomitant with operation of the electron gun. This appears as an enhanced electron current, nonlinear with gun injection current, in the RPA. The photometers register a sharp increase in luminosity during full current electron injection. This luminosity is an indicator of the ionizing electron-neutral collisions which liberate electrons and lead to the cascade-type discharge process. These observations are used to attempt to infer the mechanism of electron acceleration which leads to the discharge process. Before the electron gun was activated, the SCEX III payload flew through a region of auroral activity as evidenced by ground-based all-sky TV and energetic particle flux in the forward payload RPA. During this time, low frequency (10 Hz) electrostatic waves were observed in the DC receivers and Langmuir probe instrument. This data is analyzed, with a cross-spectral technique, and an approximate wave number is inferred. Comparison with theory suggests that the observed wave is the electrostatic ion cyclotron mode (EIC) operating on a heavy ion species (NO or O _2). The Echo 7 nose payload, carrying a plasma wave receiver, was ejected upfield of the main electron gun -equipped payload. Data from the swept frequency analyzer experiment provide wave amplitudes, at frequencies up to 15 MHz, as a function of separation of the main and nose payloads. These observations, and the wave modes inferred, shed light on the wave generation region upfield from a beam-emitting ionospheric payload.

Entanglement entropies and fermion signs of critical metals

NASA Astrophysics Data System (ADS)

Kaplis, N.; Krüger, F.; Zaanen, J.

2017-04-01

The fermion sign problem is often viewed as a sheer inconvenience that plagues numerical studies of strongly interacting electron systems. Only recently has it been suggested that fermion signs are fundamental for the universal behavior of critical metallic systems and crucially enhance their degree of quantum entanglement. In this work we explore potential connections between emergent scale invariance of fermion sign structures and scaling properties of bipartite entanglement entropies. Our analysis is based on a wave-function Ansatz that incorporates collective, long-range backflow correlations into fermionic Slater determinants. Such wave functions mimic the collapse of a Fermi liquid at a quantum critical point. Their nodal surfaces, a representation of the fermion sign structure in many-particle configurations space, show fractal behavior up to a length scale ξ that diverges at a critical backflow strength. We show that the Hausdorff dimension of the fractal nodal surface depends on ξ , the number of fermions and the exponent of the backflow. For the same wave functions we numerically calculate the second Rényi entanglement entropy S2. Our results show a crossover from volume scaling, S2˜ℓθ (θ =2 in d =2 dimensions), to the characteristic Fermi-liquid behavior S2˜ℓ lnℓ on scales larger than ξ . We find that volume scaling of the entanglement entropy is a robust feature of critical backflow fermions, independent of the backflow exponent and hence the fractal dimension of the scale invariant sign structure.

High-order harmonic generation by atoms in a few-cycle laser pulse: Carrier-envelope phase and many-electron effects

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

Frolov, M. V.; Manakov, N. L.; Silaev, A. A.

2011-02-15

Analytic formulas describing high-order harmonic generation (HHG) by atoms in a short laser pulse are obtained quantum mechanically in the tunneling limit. These results provide analytic expressions of the three-step HHG scenario, as well as of the returning electron wave packet, in a few-cycle pulse. Our results agree well with those of numerical solutions of the time-dependent Schroedinger equation for the H atom, while for Xe they predict many-electron atomic dynamics features in few-cycle HHG spectra and significant dependence of these features on the carrier-envelope phase of a laser pulse.

Interlayer excitons in a bulk van der Waals semiconductor.

PubMed

Arora, Ashish; Drüppel, Matthias; Schmidt, Robert; Deilmann, Thorsten; Schneider, Robert; Molas, Maciej R; Marauhn, Philipp; Michaelis de Vasconcellos, Steffen; Potemski, Marek; Rohlfing, Michael; Bratschitsch, Rudolf

2017-09-21

Bound electron-hole pairs called excitons govern the electronic and optical response of many organic and inorganic semiconductors. Excitons with spatially displaced wave functions of electrons and holes (interlayer excitons) are important for Bose-Einstein condensation, superfluidity, dissipationless current flow, and the light-induced exciton spin Hall effect. Here we report on the discovery of interlayer excitons in a bulk van der Waals semiconductor. They form due to strong localization and spin-valley coupling of charge carriers. By combining high-field magneto-reflectance experiments and ab initio calculations for 2H-MoTe 2 , we explain their salient features: the positive sign of the g-factor and the large diamagnetic shift. Our investigations solve the long-standing puzzle of positive g-factors in transition metal dichalcogenides, and pave the way for studying collective phenomena in these materials at elevated temperatures.Excitons, quasi-particles of bound electron-hole pairs, are at the core of the optoelectronic properties of layered transition metal dichalcogenides. Here, the authors unveil the presence of interlayer excitons in bulk van der Waals semiconductors, arising from strong localization and spin-valley coupling of charge carriers.

Novel Quantum Criticality in Two Dimensional Topological Phase transitions

PubMed Central

Cho, Gil Young; Moon, Eun-Gook

2016-01-01

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

Excitation of high-frequency electromagnetic waves by energetic electrons with a loss cone distribution in a field-aligned potential drop

NASA Technical Reports Server (NTRS)

Fung, Shing F.; Vinas, Adolfo F.

1994-01-01

The electron cyclotron maser instability (CMI) driven by momentum space anisotropy (df/dp (sub perpendicular) greater than 0) has been invoked to explain many aspects, such as the modes of propagation, harmonic emissions, and the source characteristics of the auroral kilometric radiation (AKR). Recent satellite observations of AKR sources indicate that the source regions are often imbedded within the auroral acceleration region characterized by the presence of a field-aligned potential drop. In this paper we investigate the excitation of the fundamental extraordinary mode radiation due to the accelerated electrons. The momentum space distribution of these energetic electrons is modeled by a realistic upward loss cone as modified by the presence of a parallel potential drop below the observation point. On the basis of linear growth rate calculations we present the emission characteristics, such as the frequency spectrum and the emission angular distribution as functions of the plasma parameters. We will discuss the implication of our results on the generation of the AKR from the edges of the auroral density cavities.

Contributions to the Fourth Solar Wind Conference. [interplanetary magnetic fields and medium

NASA Technical Reports Server (NTRS)

Acuna, M. H.; Behannon, K. W.; Burlaga, L. F.; Lepping, R.; Ness, N.; Ogilvie, K.; Pizzo, J.

1979-01-01

Recent results in interplanetary physics are examined. These include observations of shock waves and post-shock magnetic fields made by Voyager 1, 2; observations of the electron temperature as a function of distance between 1.36 AU and 2.25 AU; and observations of the structure of sector boundaries observed by Helios 1. A theory of electron energy transport in the collisionless solar wind is presented, and compared with observations. Alfven waves and Alvenic fluctuations in the solar wind are also discussed.

Numerical investigation of electron localization in polymer chains

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Stafström, Sven

1998-01-01

Using finite-size scaling, we have calculated the localization-delocalization phase diagrams for electronic wave functions in different disordered polymeric systems. The disorder considered here simulates finite polymer chain lengths, breaks in the conjugation, and disorder in an external potential. It is shown that a system of interacting chains, even at rather weak interchain interactions, allows for enough flexibility for the scattered waves to avoid dephasing and localization. Localization and the metal-insulator transition in highly conducting polymers are discussed in view of these results.

Photoionization of furan from the ground and excited electronic states.

PubMed

Ponzi, Aurora; Sapunar, Marin; Angeli, Celestino; Cimiraglia, Renzo; Došlić, Nađa; Decleva, Piero

2016-02-28

Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of the computational methods currently employed for treating bound and continuum states in photoionization. For the ionization from the ground electronic state, we show that the Dyson orbital approach combined with an accurate solution of the continuum one particle wave functions in a multicenter B-spline basis, at the density functional theory (DFT) level, provides cross sections and asymmetry parameters in excellent agreement with experimental data. On the contrary, when the Dyson orbitals approach is combined with the Coulomb and orthogonalized Coulomb treatments of the continuum, the results are qualitatively different. In excited electronic states, three electronic structure methods, TDDFT, ADC(2), and CASSCF, have been used for the computation of the Dyson orbitals, while the continuum was treated at the B-spline/DFT level. We show that photoionization observables are sensitive probes of the nature of the excited states as well as of the quality of excited state wave functions. This paves the way for applications in more complex situations such as time resolved photoionization spectroscopy.

The role of Upper Hybrid Turbulence on HF Artificial Ionization

NASA Astrophysics Data System (ADS)

Papadopoulos, Konstantinos Dennis; Najmi, Amir; Eliasson, Bengt; Milikh, Gennady

2016-07-01

One of the most fascinating and scientifically interesting phenomena of active space experiments is the discovery of artificial ionization by Todd Pedersen when the HAARP ERP reached the GW level. The phenomenon has been well documented experimentally. A theoretical model based on ionization by energetic electrons accelerated by 50-100 V/m localized electric fields due to Strong Langmuir Turbulence (SLT) near the reflection surface of the HF pump wave, reproduced the observed dynamics of the descending plasma layer quite accurately. A major defect of the model was that the electron temperature in the SLT region was a free parameter. When taken as the 2000 K representing the ambient electron temperature the SLT driven electron flux was insufficient to produce ionization. An equivalent electron temperature of 5000 K or higher was necessary to reproduce the observations. The needed electron heating was attributed to the interaction of the HF at the Upper Hybrid (UH) resonant layer, approximately 5 Km below the reflection region where the HF electric field is perpendicular to the ambient magnetic field. The heated electrons expanded upwards along the magnetic field line and interacted with SLT fields near the resonance region. A consequence of this defect was that the theory could not explain the puzzling double resonance effect. Namely the observation that the ionization level was much stronger when the HF frequency and the UH resonance were a multiple of the electron cyclotron frequency. To remedy this we used a series of Vlasov simulations to explore the HF-plasma interaction in the vicinity of the UH resonance. The simulations followed the evolution of the spectral density of the electric field over a 7.5 MHz frequency band and cm scale lengths and of the electron distribution function over one millisecond for both double resonant and non-resonant cases. Many new features were revealed by the analysis of the simulations such as: 1. Broadening of the wave-number spectral region at the at the UH frequency 2. Excitation of all Bernstein modes associated with cyclotron frequency harmonics both below and above the UH frequency for both the resonant and non0resonant cases. 3. Moderate electron heating, in the form of bulk heating caused by first Bernstein mode, although its wave intensity is more than 20 dB lower than the intensity of the UH branch for all non-resonant cases. 4. Strong generation of non-thermal tails for the resonant cases, by the UH waves downshifted by the lower hybrid frequency when the downshifted frequency was equal to an harmonic of the electron gyro-frequency. The new UH turbulence resolves several f the mysteries associated with artificial ionization and suggests several new observations. Acknowledgment:Work supported by AFOSR MURI grant FA95501410019.

Giant titanium electron wave function in gallium oxide: A potential electron-nuclear spin system for quantum information processing

NASA Astrophysics Data System (ADS)

Mentink-Vigier, Frédéric; Binet, Laurent; Vignoles, Gerard; Gourier, Didier; Vezin, Hervé

2010-11-01

The hyperfine interactions of the unpaired electron with eight surrounding G69a and G71a nuclei in Ti-doped β-Ga2O3 were analyzed by electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) spectroscopies. They are dominated by strong isotropic hyperfine couplings due to a direct Fermi contact interaction with Ga nuclei in octahedral sites of rutile-type chains oriented along b axis, revealing a large anisotropic spatial extension of the electron wave function. Titanium in β-Ga2O3 is thus best described as a diffuse (Ti4+-e-) pair rather than as a localized Ti3+ . Both electron and G69a nuclear spin Rabi oscillations could be observed by pulsed EPR and pulsed ENDOR, respectively. The electron spin decoherence time is about 1μs (at 4 K) and an upper bound of 520μs (at 8 K) is estimated for the nuclear decoherence time. Thus, β-Ga2O3:Ti appears to be a potential spin-bus system for quantum information processing with a large nuclear spin quantum register.

Photon scattering cross sections of H2 and He measured with synchrotron radiation

NASA Technical Reports Server (NTRS)

Ice, G. E.

1977-01-01

Total (elastic + inelastic) differential photon scattering cross sections have been measured for H2 gas and He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than one percent with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than one percent with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules.

Wave functions of symmetry-protected topological phases from conformal field theories

NASA Astrophysics Data System (ADS)

Scaffidi, Thomas; Ringel, Zohar

2016-03-01

We propose a method for analyzing two-dimensional symmetry-protected topological (SPT) wave functions using a correspondence with conformal field theories (CFTs) and integrable lattice models. This method generalizes the CFT approach for the fractional quantum Hall effect wherein the wave-function amplitude is written as a many-operator correlator in the CFT. Adopting a bottom-up approach, we start from various known microscopic wave functions of SPTs with discrete symmetries and show how the CFT description emerges at large scale, thereby revealing a deep connection between group cocycles and critical, sometimes integrable, models. We show that the CFT describing the bulk wave function is often also the one describing the entanglement spectrum, but not always. Using a plasma analogy, we also prove the existence of hidden quasi-long-range order for a large class of SPTs. Finally, we show how response to symmetry fluxes is easily described in terms of the CFT.

Modeling of Inner Magnetosphere Coupling Processes

NASA Technical Reports Server (NTRS)

Khazanov, George V.

2011-01-01

The Ring Current (RC) is the biggest energy player in the inner magnetosphere. It is the source of free energy for Electromagnetic Ion Cyclotron (EMIC) wave excitation provided by a temperature anisotropy of RC ions, which develops naturally during inward E B convection from the plasmasheet. The cold plasmasphere, which is under the strong influence of the magnetospheric electric field, strongly mediates the RC-EMIC wave-particle-coupling process and ultimately becomes part of the particle and energy interplay. On the other hand, there is a strong influence of the RC on the inner magnetospheric electric and magnetic field configurations and these configurations, in turn, are important to RC dynamics. Therefore, one of the biggest needs for inner magnetospheric research is the continued progression toward a coupled, interconnected system with the inclusion of nonlinear feedback mechanisms between the plasma populations, the electric and magnetic fields, and plasma waves. As we clearly demonstrated in our studies, EMIC waves strongly interact with electrons and ions of energies ranging from approx.1 eV to approx.10 MeV, and that these waves strongly affect the dynamics of resonant RC ions, thermal electrons and ions, and the outer RB relativistic electrons. As we found, the rate of ion and electron scattering/heating in the Earth's magnetosphere is not only controlled by the wave intensity-spatial-temporal distribution but also strongly depends on the spectral distribution of the wave power. The latter is also a function of the plasmaspheric heavy ion content, and the plasma density and temperature distributions along the magnetic field lines. The above discussion places RC-EMIC wave coupling dynamics in context with inner magnetospheric coupling processes and, ultimately, relates RC studies with plasmaspheric and Superthermal Electrons formation processes as well as with outer RB physics.

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

NASA Astrophysics Data System (ADS)

Moradi, Afshin

2018-01-01

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

Diagonal Born-Oppenheimer correction for coupled-cluster wave-functions

NASA Astrophysics Data System (ADS)

Shamasundar, K. R.

2018-06-01

We examine how geometry-dependent normalisation freedom of electronic wave-functions affects extraction of a meaningful diagonal Born-Oppenheimer correction (DBOC) to the ground-state Born-Oppenheimer potential energy surface (PES). By viewing this freedom as a kind of gauge-freedom, it is shown that DBOC and the resulting associated mass-dependent adiabatic PES are gauge-invariant quantities. A sum-over-states (SOS) formula for DBOC which explicitly exhibits this invariance is derived. A biorthogonal formulation suitable for DBOC computations using standard unnormalised coupled-cluster (CC) wave-functions is presented. This is shown to lead to a biorthogonal version of SOS formula with similar properties. On this basis, different computational schemes for evaluating DBOC using approximate CC wave-functions are derived. One of this agrees with the formula used in the current literature. The connection to adiabatic-to-diabatic transformations in non-adiabatic dynamics is explored and complications arising from biorthogonal nature of CC theory are identified.

Observations of electron gyroharmonic waves and the structure of the Io torus. [jupiter 1 spacecraft radio astronomy experiment

NASA Technical Reports Server (NTRS)

Birmingham, T. J.; Alexander, J. K.; Desch, M. D.; Hubbard, R. F.; Pedersen, B. M.

1980-01-01

Narrow-banded emissions were observed by the Planetary Radio Astronomy experiment on the Voyager 1 spacecraft as it traversed the Io plasma torus. These waves occur between harmonics of the electron gyrofrequency and are the Jovian analogue of electrostatic emissions observed and theoretically studied for the terrestrial magnetosphere. The observed frequencies always include the component near the upper hybrid resonant frequency, (fuhr) but the distribution of the other observed emissions varies in a systematic way with position in the torus. A refined model of the electron density variation, based on identification of the fuhr line, is included. Spectra of the observed waves are analyzed in terms of the linear instability of an electron distribution function consisting of isotropic cold electrons and hot losscone electrons. The positioning of the observed auxiliary harmonics with respect to fuhr is shown to be an indicator of the cold to hot temperature ratio. It is concluded that this ratio increases systematically by an overall factor of perhaps 4 or 5 between the inner and outer portions of the torus.

Global Simulation of Electromagnetic Ion Cyclotron Waves

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Gallagher, D. L.; Kozyra, J. U.

2007-01-01

It is very well known that the effects of electromagnetic ion cyclotron (EMIC) waves on ring current (RC) ion and radiation belt (RB) electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. The consequence is that accurate modeling of EMIC waves and RC particles requires robust inclusion of the interdependent dynamics of wave growth/damping, wave propagation, and particles. Such a self-consistent model is being progressively developed by Khazanov et al. This model is based on a system of coupled kinetic equations for the RC and EMIC wave power spectral density along with the ray tracing equations. We will discuss the recent progress in understanding EMIC waves formation mechanisms in the inner magnetosphere. This problem remains unsettled in spite of many years of experimental and theoretical studies. Modern satellite observations by CRRES, Polar and Cluster still do not reveal the whole picture experimentally since they do not stay long enough in the generation region to give a full account of all the spatio-temporal structure of EMIC waves. The complete self-consistent theory taking into account all factors significant for EMIC waves generation remains to be developed. Several mechanisms are discussed with respect to formation of EMIC waves, among them are nonlinear modification of the ionospheric reflection by precipitating energetic protons, modulation of ion-cyclotron instability by long-period (Pc3/4) pulsations, reflection of waves from layers of heavy-ion gyroresonances, and nonlinearities of wave generation process. We show that each of these mechanisms have their attractive features and explains certain part experimental data but any of them, if taken alone, meets some difficulties when compared to observations. We conclude that development of a refined nonlinear theory and further correlated analysis of modern satellite and ground-based data is needed to solve this very intriguing problem.

Global Simulation of Electromagnetic Ion Cyclotron Waves

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K.; Gallagher, D. L.; Kozyra, J. U.

2007-01-01

It is well known that the effects of electromagnetic ion cyclotron (EMIC) waves on ring current (RC) ion and radiation belt (RB) electron dynamics strongly depend on such particle/wave characteristics as the phase-space distribution function, frequency, wave-normal angle, wave energy, and the form of wave spectral energy density. The consequence is that accurate modeling of EMIC waves and RC particles requires robust inclusion of the interdependent dynamics of wave growth/damping, wave propagation, and particles. Such a self-consistent model is being progressively developed by Khazanov et al. [2002 - 2007]. This model is based on a system of coupled kinetic equations for the RC and EMIC wave power spectral density along with the ray tracing equations. We will discuss the recent progress in understanding EMIC waves formation mechanisms in the inner magnetosphere. This problem remains unsettled in spite of many years of experimental and theoretical studies. Modern satellite observations by CRRES, Polar and Cluster still do not reveal the whole picture experimentally since they do not stay long enough in the generation region to give a full account of all the spatio-temporal structure of EMIC waves. The complete self-consistent theory taking into account all factors significant for EMIC waves generation remains to be developed. Several mechanisms are discussed with respect to formation of EMIC waves, among them are nonlinear modification of the ionospheric reflection by precipitating energetic protons, modulation of ion-cyclotron instability by long-period (Pc3/4) pulsations, reflection of waves from layers of heavy-ion gyroresonances, and nonlinearities of wave generation process. We show that each of these mechanisms have their attractive features and explains certain part experimental data but any of them, if taken alone, meets some difficulties when compared to observations. We conclude that development of a refined nonlinear theory and further correlated analysis of modern satellite and ground-based data is needed to solve this very intriguing problem.

Coherent Generation of Photo-Thermo-Acoustic Wave from Graphene Sheets

NASA Astrophysics Data System (ADS)

Tian, Yichao; Tian, He; Wu, Yanling; Zhu, Leilei; Tao, Luqi; Zhang, Wei; Shu, Yi; Xie, Dan; Yang, Yi; Wei, Zhiyi; Lu, Xinghua; Ren, Tian-Ling; Shih, Chih-Kang; Zhao, Jimin

Many remarkable properties of graphene are derived from its large energy window for Dirac-like electronic states and have been explored for applications in electronics and photonics. In addition, strong electron-phonon interaction in graphene has led to efficient photo-thermo energy conversions, which has been harnessed for energy applications. By combining the wavelength independent absorption property and the efficient photo-thermo energy conversion, here we report a new type of applications in sound wave generation underlined by a photo-thermo-acoustic energy conversion mechanism. Most significantly, by utilizing ultrafast optical pulses, we demonstrate the ability to control the phase of sound waves generated by the photo-thermal-acoustic process. Our finding paves the way for new types of applications for graphene, such as remote non-contact speakers, optical-switching acoustic devices, etc. National Basic Research Program of China MOST (2012CB821402), External Cooperation Program of Chinese Academy of Sciences (GJHZ1403), and National Natural Science Foundation of China (11274372).

Study of Equatorial Ionospheric irregularities and Mapping of Electron Density Profiles and Ionograms

DTIC Science & Technology

2012-03-09

equation is a product of a complex basis vector in Jackson and a linear combination of plane wave functions. We convert both the amplitudes and the...wave function arguments from complex scalars to complex vectors . This conversion allows us to separate the electric field vector and the imaginary...magnetic field vector , because exponentials of imaginary scalars convert vectors to imaginary vectors and vice versa, while ex- ponentials of imaginary

Landau damping in space plasmas

NASA Technical Reports Server (NTRS)

Thorne, Richard M.; Summers, Danny

1991-01-01

The Landau damping of electrostatic Langmuir waves and ion-acoustic waves in a hot, isotropic, nonmagnetized, generalized Lorentzian plasma is analyzed using the modified plasma dispersion function. Numerical solutions for the real and imaginary parts of the wave frequency omega sub 0 - (i)(gamma) have been obtained as a function of the normalized wave number (k)(lambda sub D), where lambda sub D is the electron Debye length. For both particle distributions the electrostatic modes are found to be strongly damped at short wavelengths. At long wavelengths, this damping becomes less severe, but the attenuation of Langmuir waves is much stronger for a generalized Lorentzian plasma than for a Maxwellian plasma. It is concluded that Landau damping of ion-acoustic waves is only slightly affected by the presence of a high energy tail, but is strongly dependent on the ion temperature.

ARPES study of the evolution of band structure and charge density wave properties in RTe3 ( R=Y , La, Ce, Sm, Gd, Tb, and Dy)

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

Hussain, Zahid; Brouet, Veronique; Yang, Wanli

2008-01-16

We present a detailed angle-resolved photoemission spectroscopy (ARPES) investigation of the RTe3 family, which sets this system as an ideal"textbook" example for the formation of a nesting driven charge density wave (CDW). This family indeed exhibits the full range of phenomena that can be associated to CDWinstabilities, from the opening of large gaps on the best nested parts of Fermi surface (up to 0.4 eV), to the existence of residual metallic pockets. ARPES is the best suited technique to characterize these features, thanks to its unique ability to resolve the electronic structure in k space. An additional advantage of RTe3more » is that theband structure can be very accurately described by a simple two dimensional tight-binding (TB) model, which allows one to understand and easily reproduce many characteristics of the CDW. In this paper, we first establish the main features of the electronic structure by comparing our ARPES measurements with the linear muffin-tinorbital band calculations. We use this to define the validity and limits of the TB model. We then present a complete description of the CDW properties and of their strong evolution as a function of R. Using simple models, we are able to reproduce perfectly the evolution of gaps in k space, the evolution of the CDW wave vector with R, and the shape of the residual metallic pockets. Finally, we give an estimation of the CDWinteraction parameters and find that the change in the electronic density of states n (EF), due to lattice expansion when different R ions are inserted, has the correct order of magnitude to explain the evolution of the CDW properties.« less

Quasi Sturmian basis for the two-electon continuum

NASA Astrophysics Data System (ADS)

Zaytsev, A. S.; Ancarani, L. U.; Zaytsev, S. A.

2016-02-01

A new type of basis functions is proposed to describe a two-electron continuum which arises as a final state in electron-impact ionization and double photoionization of atomic systems. We name these functions, which are calculated in terms of the recently introduced quasi Sturmian functions, Convoluted Quasi Sturmian functions (CQS); by construction, they look asymptotically like a six-dimensional spherical wave. The driven equation describing an ( e, 3 e) process on helium in the framework of the Temkin-Poet model is solved numerically in the entire space (rather than in a finite region of space) using expansions on CQS basis functions. We show that quite rapid convergence of the solution expansion can be achieved by multiplying the basis functions by the logarithmic phase factor corresponding to the Coulomb electron-electron interaction.

The Properties of Lion Roars and Electron Dynamics in Mirror Mode Waves Observed by the Magnetospheric MultiScale Mission

NASA Astrophysics Data System (ADS)

Breuillard, H.; Le Contel, O.; Chust, T.; Berthomier, M.; Retino, A.; Turner, D. L.; Nakamura, R.; Baumjohann, W.; Cozzani, G.; Catapano, F.; Alexandrova, A.; Mirioni, L.; Graham, D. B.; Argall, M. R.; Fischer, D.; Wilder, F. D.; Gershman, D. J.; Varsani, A.; Lindqvist, P.-A.; Khotyaintsev, Yu. V.; Marklund, G.; Ergun, R. E.; Goodrich, K. A.; Ahmadi, N.; Burch, J. L.; Torbert, R. B.; Needell, G.; Chutter, M.; Rau, D.; Dors, I.; Russell, C. T.; Magnes, W.; Strangeway, R. J.; Bromund, K. R.; Wei, H.; Plaschke, F.; Anderson, B. J.; Le, G.; Moore, T. E.; Giles, B. L.; Paterson, W. R.; Pollock, C. J.; Dorelli, J. C.; Avanov, L. A.; Saito, Y.; Lavraud, B.; Fuselier, S. A.; Mauk, B. H.; Cohen, I. J.; Fennell, J. F.

2018-01-01

Mirror mode waves are ubiquitous in the Earth's magnetosheath, in particular behind the quasi-perpendicular shock. Embedded in these nonlinear structures, intense lion roars are often observed. Lion roars are characterized by whistler wave packets at a frequency ˜100 Hz, which are thought to be generated in the magnetic field minima. In this study, we make use of the high time resolution instruments on board the Magnetospheric MultiScale mission to investigate these waves and the associated electron dynamics in the quasi-perpendicular magnetosheath on 22 January 2016. We show that despite a core electron parallel anisotropy, lion roars can be generated locally in the range 0.05-0.2fce by the perpendicular anisotropy of electrons in a particular energy range. We also show that intense lion roars can be observed up to higher frequencies due to the sharp nonlinear peaks of the signal, which appear as sharp spikes in the dynamic spectra. As a result, a high sampling rate is needed to estimate correctly their amplitude, and the latter might have been underestimated in previous studies using lower time resolution instruments. We also present for the first-time 3-D high time resolution electron velocity distribution functions in mirror modes. We demonstrate that the dynamics of electrons trapped in the mirror mode structures are consistent with the Kivelson and Southwood (1996) model. However, these electrons can also interact with the embedded lion roars: first signatures of electron quasi-linear pitch angle diffusion and possible signatures of nonlinear interaction with high-amplitude wave packets are presented. These processes can lead to electron untrapping from mirror modes.

ISIS Topside-Sounder Plasma-Wave Investigations as Guides to Desired Virtual Wave Observatory (VWO) Data Search Capabilities

NASA Technical Reports Server (NTRS)

Benson, Robert F.; Fung, Shing F.

2008-01-01

Many plasma-wave phenomena, observed by space-borne radio sounders, cannot be properly explained in terms of wave propagation in a cold plasma consisting of mobile electrons and infinitely massive positive ions. These phenomena include signals known as plasma resonances. The principal resonances at the harmonics of the electron cyclotron frequency, the plasma frequency, and the upper-hybrid frequency are well explained by the warm-plasma propagation of sounder-generated electrostatic waves, Other resonances have been attributed to sounder-stimulated plasma instability and non-linear effects, eigenmodes of cylindrical electromagnetic plasma oscillations, and plasma memory processes. Data from the topside sounders of the International Satellites for Ionospheric Studies (ISIS) program played a major role in these interpretations. A data transformation and preservation effort at the Goddard Space Flight Center has produced digital ISIS topside ionograms and a metadata search program that has enabled some recent discoveries pertaining to the physics of these plasma resonances. For example, data records were obtained that enabled the long-standing question (several decades) of the origin of the plasma resonance at the fundamental electron cyclotron frequency to be explained [Muldrew, Radio Sci., 2006]. These data-search capabilities, and the science enabled by them, will be presented as a guide to desired data search capabilities to be included in the Virtual Wave Observatory (VWO).

Hall viscosity of hierarchical quantum Hall states

NASA Astrophysics Data System (ADS)

Fremling, M.; Hansson, T. H.; Suorsa, J.

2014-03-01

Using methods based on conformal field theory, we construct model wave functions on a torus with arbitrary flat metric for all chiral states in the abelian quantum Hall hierarchy. These functions have no variational parameters, and they transform under the modular group in the same way as the multicomponent generalizations of the Laughlin wave functions. Assuming the absence of Berry phases upon adiabatic variations of the modular parameter τ, we calculate the quantum Hall viscosity and find it to be in agreement with the formula, given by Read, which relates the viscosity to the average orbital spin of the electrons. For the filling factor ν =2/5 Jain state, which is at the second level in the hierarchy, we compare our model wave function with the numerically obtained ground state of the Coulomb interaction Hamiltonian in the lowest Landau level, and find very good agreement in a large region of the complex τ plane. For the same example, we also numerically compute the Hall viscosity and find good agreement with the analytical result for both the model wave function and the numerically obtained Coulomb wave function. We argue that this supports the notion of a generalized plasma analogy that would ensure that wave functions obtained using the conformal field theory methods do not acquire Berry phases upon adiabatic evolution.

Gutzwiller wave-function solution for Anderson lattice model: Emerging universal regimes of heavy quasiparticle states

NASA Astrophysics Data System (ADS)

Wysokiński, Marcin M.; Kaczmarczyk, Jan; Spałek, Jozef

2015-09-01

The recently proposed diagrammatic expansion (DE) technique for the full Gutzwiller wave function (GWF) is applied to the Anderson lattice model. This approach allows for a systematic evaluation of the expectation values with full Gutzwiller wave function in finite-dimensional systems. It introduces results extending in an essential manner those obtained by means of the standard Gutzwiller approximation (GA), which is variationally exact only in infinite dimensions. Within the DE-GWF approach we discuss the principal paramagnetic properties and their relevance to heavy-fermion systems. We demonstrate the formation of an effective, narrow f band originating from atomic f -electron states and subsequently interpret this behavior as a direct itineracy of f electrons; it represents a combined effect of both the hybridization and the correlations induced by the Coulomb repulsive interaction. Such a feature is absent on the level of GA, which is equivalent to the zeroth order of our expansion. Formation of the hybridization- and electron-concentration-dependent narrow f band rationalizes the common assumption of such dispersion of f levels in the phenomenological modeling of the band structure of CeCoIn5. Moreover, it is shown that the emerging f -electron direct itineracy leads in a natural manner to three physically distinct regimes within a single model that are frequently discussed for 4 f - or 5 f -electron compounds as separate model situations. We identify these regimes as (i) the mixed-valence regime, (ii) Kondo/almost-Kondo insulating regime, and (iii) the Kondo-lattice limit when the f -electron occupancy is very close to the f -state half filling, →1 . The nonstandard features of the emerging correlated quantum liquid state are stressed.

Systematic approach to cutoff frequency selection in continuous-wave electron paramagnetic resonance imaging

NASA Astrophysics Data System (ADS)

Hirata, Hiroshi; Itoh, Toshiharu; Hosokawa, Kouichi; Deng, Yuanmu; Susaki, Hitoshi

2005-08-01

This article describes a systematic method for determining the cutoff frequency of the low-pass window function that is used for deconvolution in two-dimensional continuous-wave electron paramagnetic resonance (EPR) imaging. An evaluation function for the criterion used to select the cutoff frequency is proposed, and is the product of the effective width of the point spread function for a localized point signal and the noise amplitude of a resultant EPR image. The present method was applied to EPR imaging for a phantom, and the result of cutoff frequency selection was compared with that based on a previously reported method for the same projection data set. The evaluation function has a global minimum point that gives the appropriate cutoff frequency. Images with reasonably good resolution and noise suppression can be obtained from projections with an automatically selected cutoff frequency based on the present method.

Directly tailoring photon-electron coupling for sensitive photoconductance

NASA Astrophysics Data System (ADS)

Huang, Zhiming; Zhou, Wei; Huang, Jingguo; Wu, Jing; Gao, Yanqing; Qu, Yue; Chu, Junhao

2016-03-01

The coupling between photons and electrons is at the heart of many fundamental phenomena in nature. Despite tremendous advances in controlling electrons by photons in engineered energy-band systems, control over their coupling is still widely lacking. Here we demonstrate an unprecedented ability to couple photon-electron interactions in real space, in which the incident electromagnetic wave directly tailors energy bands of solid to generate carriers for sensitive photoconductance. By spatially coherent manipulation of metal-wrapped material system through anti-symmetric electric field of the irradiated electromagnetic wave, electrons in the metals are injected and accumulated in the induced potential well (EIW) produced in the solid. Respective positive and negative electric conductances are easily observed in n-type and p-type semiconductors into which electrons flow down from the two metallic sides under light irradiation. The photoconductivity is further confirmed by sweeping the injected electrons out of the semiconductor before recombination applied by sufficiently strong electric fields. Our work opens up new perspectives for tailoring energy bands of solids and is especially relevant to develop high effective photon detection, spin injection, and energy harvesting in optoelectronics and electronics.

Generation of Suprathermal Electrons by Collective Processes in Collisional Plasma

NASA Astrophysics Data System (ADS)

Tigik, S. F.; Ziebell, L. F.; Yoon, P. H.

2017-11-01

The ubiquity of high-energy tails in the charged particle velocity distribution functions (VDFs) observed in space plasmas suggests the existence of an underlying process responsible for taking a fraction of the charged particle population out of thermal equilibrium and redistributing it to suprathermal velocity and energy ranges. The present Letter focuses on a new and fundamental physical explanation for the origin of suprathermal electron velocity distribution function (EVDF) in a collisional plasma. This process involves a newly discovered electrostatic bremsstrahlung (EB) emission that is effective in a plasma in which binary collisions are present. The steady-state EVDF dictated by such a process corresponds to a Maxwellian core plus a quasi-inverse power-law tail, which is a feature commonly observed in many space plasma environments. In order to demonstrate this, the system of self-consistent particle- and wave-kinetic equations are numerically solved with an initially Maxwellian EVDF and Langmuir wave spectral intensity, which is a state that does not reflect the presence of EB process, and hence not in force balance. The EB term subsequently drives the system to a new force-balanced steady state. After a long integration period it is demonstrated that the initial Langmuir fluctuation spectrum is modified, which in turn distorts the initial Maxwellian EVDF into a VDF that resembles the said core-suprathermal VDF. Such a mechanism may thus be operative at the coronal source region, which is characterized by high collisionality.

Perpendicular momentum input of lower hybrid waves and its influence on driving plasma rotation.

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

Guan, Xiaoyin

The mechanism of perpendicular momentum input of lower hybrid waves and its influence on plasma rotation are studied. Discussion for parallel momentum input of lower hybrid waves is presented for comparison. It is found out that both toroidal and poloidal projections of perpendicular momentum input of lower hybrid waves are stronger than those of parallel momentum input. The perpendicular momentum input of lower hybrid waves therefore plays a dominant role in forcing the changes of rotation velocity observed during lower hybrid current drive. Lower hybrid waves convert perpendicular momentum carried by the waves into the momentum of dc electromagnetic fieldmore » by inducing a resonant-electron flow across flux surfaces therefore charge separation and a radial dc electric field. The dc field releases its momentum into plasma through the Lorentz force acting on the radial return current driven by the radial electric field. Plasma is spun up by the Lorentz force. An improved quasilinear theory with gyro-phase dependent distribution function is developed to calculate the radial flux of resonant electrons. Rotations are determined by a set of fluid equations for bulk electrons and ions, which are solved numerically by applying a finite-difference method. Analytical expressions for toroidal and poloidal rotations are derived using the same hydrodynamic model.« less

-X Mixing in T- and V-Shaped Quantum Wires

NASA Astrophysics Data System (ADS)

di Carlo, A.; Pescetelli, S.; Kavokin, A.; Vladimirova, M.; Lugli, P.

1997-11-01

We have applied both tight-binding (TB) and multivalley envelope function (MEF) techniques to calculate the electronic states in T- and V-shaped realistic quantum wires taking into account -X mixing in the conduction band. Strong reduction of the electron quantization energy due to the off-resonant -X mixing has been found in all types of quantum wires. This effect appears to be tied to the localization of the electron wave function and to its overlap with atomic layers next to interfaces.

The journey from forensic to predictive materials science using density functional theory

DOE PAGES

Schultz, Peter A.

2017-09-12

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

The journey from forensic to predictive materials science using density functional theory

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

Schultz, Peter A.

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

Origami acoustics: using principles of folding structural acoustics for simple and large focusing of sound energy

NASA Astrophysics Data System (ADS)

Harne, Ryan L.; Lynd, Danielle T.

2016-08-01

Fixed in spatial distribution, arrays of planar, electromechanical acoustic transducers cannot adapt their wave energy focusing abilities unless each transducer is externally controlled, creating challenges for the implementation and portability of such beamforming systems. Recently, planar, origami-based structural tessellations are found to facilitate great versatility in system function and properties through kinematic folding. In this research we bridge the physics of acoustics and origami-based design to discover that the simple topological reconfigurations of a Miura-ori-based acoustic array yield many orders of magnitude worth of reversible change in wave energy focusing: a potential for acoustic field morphing easily obtained through deployable, tessellated architectures. Our experimental and theoretical studies directly translate the roles of folding the tessellated array to the adaptations in spectral and spatial wave propagation sensitivities for far field energy transmission. It is shown that kinematic folding rules and flat-foldable tessellated arrays collectively provide novel solutions to the long-standing challenges of conventional, electronically-steered acoustic beamformers. While our examples consider sound radiation from the foldable array in air, linear acoustic reciprocity dictates that the findings may inspire new innovations for acoustic receivers, e.g. adaptive sound absorbers and microphone arrays, as well as concepts that include water-borne waves.

Using AORSA to simulate helicon waves in DIIID and ITER

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

Lau, Cornwall H; Jaeger, E. F.; Berry, Lee Alan

2014-01-01

Recent efforts by Vdovin [1] and Prater [2] have shown that helicon waves (fast waves at ~30 ion cyclotron frequency harmonic) may be an attractive option for driving efficient off-axis current drive during non-inductive tokamak operation for DIIID, ITER and DEMO. For DIIID scenarios, the ray tracing code GENRAY has been extensively used to study helicon current drive efficiency and location as a function many plasma parameters. has some limitations on absorption at high cyclotron harmonics, so the full wave code AORSA, which is applicable to arbitrary Larmor radius and can therefore resolve high ion cyclotron harmonics, has been recentlymore » used to validate the GENRAY model. It will be shown that the GENRAY and AORSA driven current drive profiles are comparable for the envisioned high temperature and density advanced scenarios for DIIID, where there is high single pass absorption due to electron Landau damping. AORSA results will be shown for various plasma parameters for DIIID and for ITER. Computational difficulties in achieving these AORSA results will also be discussed. * Work supported by USDOE Contract No. DE-AC05-00OR22725 [1] V. L. Vdovin, Plasma Physics Reports, V.39, No.2, 2013 [2] R. Prater et al, Nucl. Fusion, 52, 083024, 2014« less

Control Mechanisms of the Electron Heat Flux in the Solar Wind: Observations in Comparison to Numerical Simulations

NASA Astrophysics Data System (ADS)

Stverak, S.; Hellinger, P.; Landi, S.; Travnicek, P. M.; Maksimovic, M.

2017-12-01

Recent understanding of the heat transport and dissipation in the expanding solar wind propose number of complex control mechanisms down to the electron kinetic scales. We investigate the evolution of electron heat flux properties and constraints along the expansion using in situ observations from Helios spacecraft in comparison to numerical kinetic simulations. In particular we focus on the roles of Coulomb collisions and wave-particle interactions in shaping the electron velocity distribution functions and thus controlling the heat transported by the electron heat flux. We show the general evolution of the electron heat flux to be driven namely by the Coulomb collisions. Locally we demonstrate the wave-particle interactions related to the kinetic plasma instabilities to be providing effective constraints in case of extreme heat flux levels.

Application of relativistic coupled-cluster theory to electron impact excitation of Mg+ in the plasma environment

NASA Astrophysics Data System (ADS)

Sharma, Lalita; Sahoo, Bijaya Kumar; Malkar, Pooja; Srivastava, Rajesh

2018-01-01

A relativistic coupled-cluster theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the 3 s 2 S 1/2-3 p 2 P 1/2;3/2 resonance transitions are investigated in the singly charged magnesium (Mg+) ion using this theory. Accuracies of wave functions of Mg+ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg+. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye-Hückel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the 3 p 2 P 3/2-3 s 2 S 1/2 transition is investigated for different incident electron energies.

Copper plasmonics and catalysis: role of electron-phonon interactions in dephasing localized surface plasmons

NASA Astrophysics Data System (ADS)

Sun, Qi-C.; Ding, Yuchen; Goodman, Samuel M.; H. Funke, Hans; Nagpal, Prashant

2014-10-01

Copper metal can provide an important alternative for the development of efficient, low-cost and low-loss plasmonic nanoparticles, and selective nanocatalysts. However, poor chemical stability and lack of insight into photophysics and plasmon decay mechanisms has impeded study. Here, we use smooth conformal ALD coating on copper nanoparticles to prevent surface oxidation, and study dephasing time for localized surface plasmons on different sized copper nanoparticles. Using dephasing time as a figure of merit, we elucidate the role of electron-electron, electron-phonon, impurity, surface and grain boundary scattering on the decay of localized surface plasmon waves. Using our quantitative analysis and different temperature dependent measurements, we show that electron-phonon interactions dominate over other scattering mechanisms in dephasing plasmon waves. While interband transitions in copper metal contributes substantially to plasmon losses, tuning surface plasmon modes to infrared frequencies leads to a five-fold enhancement in the quality factor. These findings demonstrate that conformal ALD coatings can improve the chemical stability for copper nanoparticles, even at high temperatures (>300 °C) in ambient atmosphere, and nanoscaled copper is a good alternative material for many potential applications in nanophotonics, plasmonics, catalysis and nanoscale electronics.Copper metal can provide an important alternative for the development of efficient, low-cost and low-loss plasmonic nanoparticles, and selective nanocatalysts. However, poor chemical stability and lack of insight into photophysics and plasmon decay mechanisms has impeded study. Here, we use smooth conformal ALD coating on copper nanoparticles to prevent surface oxidation, and study dephasing time for localized surface plasmons on different sized copper nanoparticles. Using dephasing time as a figure of merit, we elucidate the role of electron-electron, electron-phonon, impurity, surface and grain boundary scattering on the decay of localized surface plasmon waves. Using our quantitative analysis and different temperature dependent measurements, we show that electron-phonon interactions dominate over other scattering mechanisms in dephasing plasmon waves. While interband transitions in copper metal contributes substantially to plasmon losses, tuning surface plasmon modes to infrared frequencies leads to a five-fold enhancement in the quality factor. These findings demonstrate that conformal ALD coatings can improve the chemical stability for copper nanoparticles, even at high temperatures (>300 °C) in ambient atmosphere, and nanoscaled copper is a good alternative material for many potential applications in nanophotonics, plasmonics, catalysis and nanoscale electronics. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr04719b

Calculated gadolinium atomic electron energy levels and Auger electron emission probability as a function of atomic number Z

NASA Astrophysics Data System (ADS)

Miloshevsky, G. V.; Tolkach, V. I.; Shani, Gad; Rozin, Semion

2002-06-01

Auger electron interaction with matter is gaining importance in particular in medical application of radiation. The production probability and energy spectrum is therefore of great importance. A good source of Auger electrons is the 157Gd(n,γ) 158Gd reaction. The present article describes calculations of electron levels in Gd atoms and provides missing data of outer electron energy levels. The energy of these electron levels missing in published tables, was found to be in the 23-24 and 6-7 eV energy ranges respectively. The probability of Auger emission was calculated as an interaction of wave function of the initial and final electron states. The wave functions were calculated using the Hartree-Fock-Slater approximation with relativistic correction. The equations were solved using a spherical symmetry potential. The error for inner shell level is less than 10%, it is increased to the order of 10-15% for the outer shells. The width of the Auger process changes from 0.1 to 1.2 eV for atomic number Z from 5 to 70. The fluorescence yield width changes five orders of magnitude in this range. Auger electron emission width from the K shell changes from 10 -2 to ˜1 eV with Z changing from 10 to 64, depending on the final state. For the L shell it changes from 0 to 0.25 when it Z changes from 20 to 64.

Predictive of the quantum capacitance effect on the excitation of plasma waves in graphene transistors with scaling limit

NASA Astrophysics Data System (ADS)

Wang, Lin; Chen, Xiaoshuang; Hu, Yibin; Wang, Shao-Wei; Lu, Wei

2015-04-01

Plasma waves in graphene field-effect transistors (FETs) and nano-patterned graphene sheets have emerged as very promising candidates for potential terahertz and infrared applications in myriad areas including remote sensing, biomedical science, military, and many other fields with their electrical tunability and strong interaction with light. In this work, we study the excitations and propagation properties of plasma waves in nanometric graphene FETs down to the scaling limit. Due to the quantum-capacitance effect, the plasma wave exhibits strong correlation with the distribution of density of states (DOS). It is indicated that the electrically tunable plasma resonance has a power-dependent V0.8TG relation on the gate voltage, which originates from the linear dependence of density of states (DOS) on the energy in pristine graphene, in striking difference to those dominated by classical capacitance with only V0.5TG dependence. The results of different transistor sizes indicate the potential application of nanometric graphene FETs in highly-efficient electro-optic modulation or detection of terahertz or infrared radiation. In addition, we highlight the perspectives of plasma resonance excitation in probing the many-body interaction and quantum matter state in strong correlation electron systems. This study reveals the key feature of plasma waves in decorated/nanometric graphene FETs, and paves the way to tailor plasma band-engineering and expand its application in both terahertz and mid-infrared regions.Plasma waves in graphene field-effect transistors (FETs) and nano-patterned graphene sheets have emerged as very promising candidates for potential terahertz and infrared applications in myriad areas including remote sensing, biomedical science, military, and many other fields with their electrical tunability and strong interaction with light. In this work, we study the excitations and propagation properties of plasma waves in nanometric graphene FETs down to the scaling limit. Due to the quantum-capacitance effect, the plasma wave exhibits strong correlation with the distribution of density of states (DOS). It is indicated that the electrically tunable plasma resonance has a power-dependent V0.8TG relation on the gate voltage, which originates from the linear dependence of density of states (DOS) on the energy in pristine graphene, in striking difference to those dominated by classical capacitance with only V0.5TG dependence. The results of different transistor sizes indicate the potential application of nanometric graphene FETs in highly-efficient electro-optic modulation or detection of terahertz or infrared radiation. In addition, we highlight the perspectives of plasma resonance excitation in probing the many-body interaction and quantum matter state in strong correlation electron systems. This study reveals the key feature of plasma waves in decorated/nanometric graphene FETs, and paves the way to tailor plasma band-engineering and expand its application in both terahertz and mid-infrared regions. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr07689c

Semiconductor superlattice photodetectors

NASA Technical Reports Server (NTRS)

Chuang, S. L.; Hess, K.; Coleman, J. J.; Leburton, J. P.

1986-01-01

Superlattice photodetectors were investigated. A few major physical processes in the quantum-well heterostructures related to the photon detection and electron conduction mechanisms, the field effect on the wave functions and the energy levels of the electrons, and the optical absorption with and without the photon assistance were studied.

Size Reduction of Hamiltonian Matrix for Large-Scale Energy Band Calculations Using Plane Wave Bases

NASA Astrophysics Data System (ADS)

Morifuji, Masato

2018-01-01

We present a method of reducing the size of a Hamiltonian matrix used in calculations of electronic states. In the electronic states calculations using plane wave basis functions, a large number of plane waves are often required to obtain precise results. Even using state-of-the-art techniques, the Hamiltonian matrix often becomes very large. The large computational time and memory necessary for diagonalization limit the widespread use of band calculations. We show a procedure of deriving a reduced Hamiltonian constructed using a small number of low-energy bases by renormalizing high-energy bases. We demonstrate numerically that the significant speedup of eigenstates evaluation is achieved without losing accuracy.

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.

PubMed

Čársky, Petr; Čurík, Roman; Varga, Štefan

2012-03-21

The objective of this paper is to show that the density fitting (resolution of the identity approximation) can also be applied to Coulomb integrals of the type (k(1)(1)k(2)(1)|g(1)(2)g(2)(2)), where k and g symbols refer to plane-wave functions and gaussians, respectively. We have shown how to achieve the accuracy of these integrals that is needed in wave-function MO and density functional theory-type calculations using mixed Gaussian and plane-wave basis sets. The crucial issues for achieving such a high accuracy are application of constraints for conservation of the number electrons and components of the dipole moment, optimization of the auxiliary basis set, and elimination of round-off errors in the matrix inversion. © 2012 American Institute of Physics

Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

NASA Astrophysics Data System (ADS)

Srivastava, Santosh K.; Singh, Vipin B.

2013-11-01

Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

Exciton multiplication from first principles.

PubMed

Jaeger, Heather M; Hyeon-Deuk, Kim; Prezhdo, Oleg V

2013-06-18

Third-generation photovolatics require demanding cost and power conversion efficiency standards, which may be achieved through efficient exciton multiplication. Therefore, generating more than one electron-hole pair from the absorption of a single photon has vast ramifications on solar power conversion technology. Unlike their bulk counterparts, irradiated semiconductor quantum dots exhibit efficient exciton multiplication, due to confinement-enhanced Coulomb interactions and slower nonradiative losses. The exact characterization of the complicated photoexcited processes within quantum-dot photovoltaics is a work in progress. In this Account, we focus on the photophysics of nanocrystals and investigate three constituent processes of exciton multiplication, including photoexcitation, phonon-induced dephasing, and impact ionization. We quantify the role of each process in exciton multiplication through ab initio computation and analysis of many-electron wave functions. The probability of observing a multiple exciton in a photoexcited state is proportional to the magnitude of electron correlation, where correlated electrons can be simultaneously promoted across the band gap. Energies of multiple excitons are determined directly from the excited state wave functions, defining the threshold for multiple exciton generation. This threshold is strongly perturbed in the presence of surface defects, dopants, and ionization. Within a few femtoseconds following photoexcitation, the quantum state loses coherence through interactions with the vibrating atomic lattice. The phase relationship between single excitons and multiple excitons dissipates first, followed by multiple exciton fission. Single excitons are coupled to multiple excitons through Coulomb and electron-phonon interactions, and as a consequence, single excitons convert to multiple excitons and vice versa. Here, exciton multiplication depends on the initial energy and coupling magnitude and competes with electron-phonon energy relaxation. Multiple excitons are generated through impact ionization within picoseconds. The basis of exciton multiplication in quantum dots is the collective result of photoexcitation, dephasing, and nonadiabatic evolution. Each process is characterized by a distinct time-scale, and the overall multiple exciton generation dynamics is complete by about 10 ps. Without relying on semiempirical parameters, we computed quantum mechanical probabilities of multiple excitons for small model systems. Because exciton correlations and coherences are microscopic, quantum properties, results for small model systems can be extrapolated to larger, realistic quantum dots.

Acceleration of electrons and ions by strong lower-hybrid turbulence in solar flares

NASA Technical Reports Server (NTRS)

Spicer, D. S.; Bingham, R.; Su, J. J.; Shapiro, V. D.; Shevchenko, V.; Ma, S.; Dawson, J. M.; Mcclements, K. G.

1994-01-01

One of the outstanding problems in solar flare theory is how to explain the 10-20 keV and greater hard x-ray emissions by a thick target bremsstrahlung model. The model requires the acceleration mechanism to accelerate approximately 10(exp 35) electrons sec(exp -l) with comparable energies, without producing a large return current which persists for long time scales after the beam ceases to exist due to Lenz's law, thereby, producing a self-magnetic field of order a few mega-Gauss. In this paper, we investigate particle acceleration resulting from the relaxation of unstable ion ring distributions, producing strong wave activity at the lower hybrid frequency. It is shown that strong lower hybrid wave turbulence collapses in configuration space producing density cavities containing intense electrostatic lower hybrid wave activity. The collapse of these intense nonlinear wave packets saturate by particle acceleration producing energetic electron and ion tails. There are several mechanisms whereby unstable ion distributions could be formed in the solar atmosphere, including reflection at perpendicular shocks, tearing modes, and loss cone depletion. Numerical simulations of ion ring relaxation processes, obtained using a 2 1/2-D fully electromagnetic, relativistic particle in cell code are discussed. We apply the results to the problem of explaining energetic particle production in solar flares. The results show the simultaneous acceleration of both electrons and ions to very high energies: electrons are accelerated to energies in the range 10-500 keV, while ions are accelerated to energies of the order of MeVs, giving rise to x-ray emission and gamma-ray emission respectively. Our simulations also show wave generation at the electron cyclotron frequency. We suggest that these waves are the solar millisecond radio spikes. The strong turbulence collapse process leads to a highly filamented plasma producing many localized regions for particle acceleration and resulting in approximately 10(exp 17) electron 'beamlets' of width approximately equal to 10 lambda sub De which eliminates the production of large magnetic fields. In this paper, we demonstrate that the model produces an energetic electron spectrum with the right flux to account for the hard x-ray observations.

Existence domain of electrostatic solitary waves in the lunar wake

NASA Astrophysics Data System (ADS)

Rubia, R.; Singh, S. V.; Lakhina, G. S.

2018-03-01

Electrostatic solitary waves (ESWs) and double layers are explored in a four-component plasma consisting of hot protons, hot heavier ions (He++), electron beam, and suprathermal electrons having κ-distribution using the Sagdeev pseudopotential method. Three modes exist: slow and fast ion-acoustic modes and electron-acoustic mode. The occurrence of ESWs and their existence domain as a function of various plasma parameters, such as the number densities of ions and electron beam, the spectral index, κ, the electron beam velocity, the temperatures of ions, and electron beam, are analyzed. It is observed that both the slow and fast ion-acoustic modes support both positive and negative potential solitons as well as their coexistence. Further, they support a "forbidden gap," the region in which the soliton ceases to propagate. In addition, slow ion-acoustic solitons support the existence of both positive and negative potential double layers. The electron-acoustic mode is only found to support negative potential solitons for parameters relevant to the lunar wake plasma. Fast Fourier transform of a soliton electric field produces a broadband frequency spectrum. It is suggested that all three soliton types taken together can provide a good explanation for the observed electrostatic waves in the lunar wake.

STEADY-STATE MODEL OF SOLAR WIND ELECTRONS REVISITED

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

Yoon, Peter H.; Kim, Sunjung; Choe, G. S., E-mail: yoonp@umd.edu

2015-10-20

In a recent paper, Kim et al. put forth a steady-state model for the solar wind electrons. The model assumed local equilibrium between the halo electrons, characterized by an intermediate energy range, and the whistler-range fluctuations. The basic wave–particle interaction is assumed to be the cyclotron resonance. Similarly, it was assumed that a dynamical steady state is established between the highly energetic superhalo electrons and high-frequency Langmuir fluctuations. Comparisons with the measured solar wind electron velocity distribution function (VDF) during quiet times were also made, and reasonable agreements were obtained. In such a model, however, only the steady-state solution for themore » Fokker–Planck type of electron particle kinetic equation was considered. The present paper complements the previous analysis by considering both the steady-state particle and wave kinetic equations. It is shown that the model halo and superhalo electron VDFs, as well as the assumed wave intensity spectra for the whistler and Langmuir fluctuations, approximately satisfy the quasi-linear wave kinetic equations in an approximate sense, thus further validating the local equilibrium model constructed in the paper by Kim et al.« less

Three dimensional dust-acoustic solitary waves in an electron depleted dusty plasma with two-superthermal ion-temperature

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

Borhanian, J.; Shahmansouri, M.

2013-01-15

A theoretical investigation is carried out to study the existence and characteristics of propagation of dust-acoustic (DA) waves in an electron-depleted dusty plasma with two-temperature ions, which are modeled by kappa distribution functions. A three-dimensional cylindrical Kadomtsev-Petviashvili equation governing evolution of small but finite amplitude DA waves is derived by means of a reductive perturbation method. The influence of physical parameters on solitary wave structure is examined. Furthermore, the energy integral equation is used to study the existence domains of the localized structures. It is found that the present model can be employed to describe the existence of positive asmore » well as negative polarity DA solitary waves by selecting special values for parameters of the system, e.g., superthermal index of cold and/or hot ions, cold to hot ion density ratio, and hot to cold ion temperature ratio. This model may be useful to understand the excitation of nonlinear DA waves in astrophysical objects.« less

Anatomy of quantum critical wave functions in dissipative impurity problems

NASA Astrophysics Data System (ADS)

Blunden-Codd, Zach; Bera, Soumya; Bruognolo, Benedikt; Linden, Nils-Oliver; Chin, Alex W.; von Delft, Jan; Nazir, Ahsan; Florens, Serge

2017-02-01

Quantum phase transitions reflect singular changes taking place in a many-body ground state; however, computing and analyzing large-scale critical wave functions constitutes a formidable challenge. Physical insights into the sub-Ohmic spin-boson model are provided by the coherent-state expansion (CSE), which represents the wave function by a linear combination of classically displaced configurations. We find that the distribution of low-energy displacements displays an emergent symmetry in the absence of spontaneous symmetry breaking while experiencing strong fluctuations of the order parameter near the quantum critical point. Quantum criticality provides two strong fingerprints in critical low-energy modes: an algebraic decay of the average displacement and a constant universal average squeezing amplitude. These observations, confirmed by extensive variational matrix-product-state (VMPS) simulations and field theory arguments, offer precious clues into the microscopics of critical many-body states in quantum impurity models.

Theoretical treatment of the spin-orbit coupling in the rare gas oxides NeO, ArO, KrO, and XeO

NASA Technical Reports Server (NTRS)

Langhoff, S. R.

1980-01-01

Off-diagonal spin-orbit matrix elements are calculated as a function of internuclear distance for the rare gas oxides NeO, ArO, KrO, and XeO using the full microscopic spin-orbit Hamiltonian, including all one- and two-electron integrals, and POL-CI wave functions comparable to those of Dunning and Hay (1977). A good agreement was found when comparing these results in detail with the calculations of Cohen, Wadt and Hay (1979) that utilize an effective one-electron one-center spin-orbit operator. For the rare gas oxide molecules, it is suggested that the numerical results are a more sensitive test of the wave functions (particularly to the extent of charge transfer) than the exact evaluation of all terms in the full spin-orbit operator.

Wigner molecules in carbon-nanotube quantum dots

NASA Astrophysics Data System (ADS)

Rontani, Massimo; Secchi, Andrea

2010-03-01

The paradigm of few-electron complexes in quantum dots (QDs) relies on the ``particle-in-a-box'' idea that lowest-energy orbitals are filled according to Pauli's exclusion principle. If Coulomb repulsion is sufficiently strong to overcome the kinetic energy cost of localization, a different scenario is predicted: a ``Wigner'' molecule (WM) forms, made of electrons frozen in space according to a geometrical pattern. Despite considerable experimental effort, evidence of the WM in semiconductor QDs has been elusive so far. Here we demonstrate theoretically that WMs occur in gate-defined QDs embedded in typical semiconducting carbon nanotubes (CNTs). Their signatures must be searched ---and indeed have already been observed [Deshpande and Bockrath, Nature Phys. 4, 314 (2008)] --- in tunneling spectra. Through exact diagonalisation (ED) calculations, we unveil the inherent features of the electron molecular states. We show that, like nuclei in a usual molecule, electrons have localized wave functions and hence negligible exchange interactions. The molecular excitations are vibrations around the equilibrium positions of electrons. ED results are well reproduced by an ansatz vibrational wave function, which provides a simple theoretical model for transport experiments in ultraclean CNTs.

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory.

PubMed

Dereli, Büsra; Ortuño, Manuel A; Cramer, Christopher J

2018-04-17

Copper is ubiquitous and its one-electron redox chemistry is central to many catalytic processes. Modeling such chemistry requires electronic structure methods capable of the accurate prediction of ionization energies (IEs) for compounds including copper in different oxidation states and supported by various ligands. Herein, we estimate IEs for 12 mononuclear Cu species previously reported in the literature by using 21 modern density functionals and the DLPNO-CCSD(T) wave function theory model; we consider extrapolated values of the latter to provide reference values of acceptable accuracy. Our results reveal a considerable diversity in functional performance. Although there is nearly always at least one functional that performs well for any given species, there are none that do so for every member of the test set, and certain cases are particularly pathological. Over the entire test set, the SOGGA11-X functional performs best with a mean unsigned error (MUE) of 0.22 eV. PBE0, ωB97X-D, CAM-B3LYP, M11-L, B3LYP, and M11 exhibit MUEs ranging between 0.23 and 0.34 eV. When including relativistic effects with the zero-order regular approximation, ωB97X-D, CAM-B3LYP, and PBE0 are found to provide the best accuracy. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Orbital electron capture by the nucleus

NASA Technical Reports Server (NTRS)

Bambynek, W.; Behrens, H.; Chen, M. H.; Crasemann, B.; Fitzpatrick, M. L.; Ledingham, K. W. D.; Genz, H.; Mutterer, M.; Intemann, R. L.

1976-01-01

The theory of nuclear electron capture is reviewed in the light of current understanding of weak interactions. Experimental methods and results regarding capture probabilities, capture ratios, and EC/Beta(+) ratios are summarized. Radiative electron capture is discussed, including both theory and experiment. Atomic wave function overlap and electron exchange effects are covered, as are atomic transitions that accompany nuclear electron capture. Tables are provided to assist the reader in determining quantities of interest for specific cases.

(e, 2e) simple ionization of {{\\rm{H}}}_{3}^{+} by fast electron impact: use of triangular three-center continuum and bound state wave functions

NASA Astrophysics Data System (ADS)

Obeid, S.; Chuluunbaatar, O.; Joulakian, B. B.

2017-07-01

The variation of the multiply differential cross section of the (e, 2e) simple ionization of {{{H}}}3+, with the incident and ejection energy values, as well as the directions of the ejected and scattered electrons, is studied. The calculations have been performed in the frame of the perturbative first Born procedure, which has required the development of equilateral triangular three center bound and continuum state wave functions. The results explore the optimal conditions and the particularities of the triangular targets, such as the appearance of interference patterns in the variation of the four fold differential cross section (FDCS) with the scattering angle for a fixed orientation of the molecule. The comparison between the results obtained by two H3 + ground wave functions, with and without a correlation term r 12, shows that the effect of correlation on the magnitude of the triple differential cross section is not large, but it produces some modification in the structure of the FDCS.

Parametric dependence of ocean wave-radar modulation transfer functions

NASA Technical Reports Server (NTRS)

Plant, W. J.; Keller, W. C.; Cross, A.

1983-01-01

Microwave techniques at X and L band were used to determine the dependence of ocean-wave radar modulation transfer functions (MTFs) on various environmental and radar parameters during the Marine Remote Sensing experiment of 1979 (MARSEN 79). These MIF are presented, as are coherence functions between the AM and FM parts of the backscattered microwave signal. It is shown that they both depend on several of these parameters. Besides confirming many of the properties of transfer functions reported by previous authors, indications are found that MTFs decrease with increasing angle between wave propagation and antenna-look directions but are essentially independent of small changes in air-sea temperature difference. However, coherence functions are much smaller when the antennas are pointed perpendicular to long waves. It is found that X band transfer functions measured with horizontally polarized microwave radiation have larger magnitudes than those obtained by using vertical polarization.

Many-body calculations of low energy eigenstates in magnetic and periodic systems with self healing diffusion Monte Carlo: steps beyond the fixed-phase

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

Reboredo, Fernando A.

The self-healing diffusion Monte Carlo algorithm (SHDMC) [Reboredo, Hood and Kent, Phys. Rev. B {\\bf 79}, 195117 (2009), Reboredo, {\\it ibid.} {\\bf 80}, 125110 (2009)] is extended to study the ground and excited states of magnetic and periodic systems. A recursive optimization algorithm is derived from the time evolution of the mixed probability density. The mixed probability density is given by an ensemble of electronic configurations (walkers) with complex weight. This complex weigh allows the amplitude of the fix-node wave function to move away from the trial wave function phase. This novel approach is both a generalization of SHDMC andmore » the fixed-phase approximation [Ortiz, Ceperley and Martin Phys Rev. Lett. {\\bf 71}, 2777 (1993)]. When used recursively it improves simultaneously the node and phase. The algorithm is demonstrated to converge to the nearly exact solutions of model systems with periodic boundary conditions or applied magnetic fields. The method is also applied to obtain low energy excitations with magnetic field or periodic boundary conditions. The potential applications of this new method to study periodic, magnetic, and complex Hamiltonians are discussed.« less

Tight-binding analysis of Si and GaAs ultrathin bodies with subatomic wave-function resolution

NASA Astrophysics Data System (ADS)

Tan, Yaohua P.; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

2015-08-01

Empirical tight-binding (ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations based on existing parameters lead to unphysical results in ultrasmall structures like the As-terminated GaAs ultrathin bodies (UTBs). In this work, it is shown that more transferable ETB parameters with a short interaction range can be obtained by a process of mapping ab initio bands and wave functions to ETB models. This process enables the calibration of not only the ETB energy bands but also the ETB wave functions with corresponding ab initio calculations. Based on the mapping process, ETB models of Si and GaAs are parameterized with respect to hybrid functional calculations. Highly localized ETB basis functions are obtained. Both the ETB energy bands and wave functions with subatomic resolution of UTBs show good agreement with the corresponding hybrid functional calculations. The ETB methods can then be used to explain realistically extended devices in nonequilibrium that cannot be tackled with ab initio methods.

Characteristic electron variations across simple high-speed solar wind streams

NASA Technical Reports Server (NTRS)

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

1978-01-01

The paper deals with electron variations across simple high-speed streams. Comprehensive scans of the shapes of electron distributions measured at the highest bulk speeds confirm the results of Rosenbauer et al. (1976, 1977) and show that the electron velocity distributions can be broken down into a low-energy or core component and a high-energy strongly beamed component. The low-energy component displays many characteristics expected from a fluid: the internal particle coupling necessary to maintain this state must result from both binary Coulomb collisions and wave-particle interactions. The high-energy or halo component displays many characteristics expected to develop in the absence of collisions beyond a certain base radius. These electrons appear to evolve under the primary influence of static interplanetary magnetic and electric fields and, therefore, develop very anisotropic velocity distributions.

The solar probe and coronal dynamics

NASA Technical Reports Server (NTRS)

Belcher, J.; Heinemann, M.; Goodrich, C.

1978-01-01

The discovery of coronal holes led to basic changes in ideas about the structure of the low corona and its expansion into the solar wind. The nature of the energy flux is not understood. Current ideas include enhanced thermal conductivities, extended MHD wave heating, and wave momentum transfer, all in rapidly diverging geometries. There is little feel for the relative importance of these processes. The Solar Probe, with its penetration deep into the solar corona, could lead to observational constraints on their relative importance, and thus to an understanding of the origin of the solar wind. Observations from the Solar Probe will also bear on such questions as to whether small scale "intrastream" structure is common close to the Sun in open field-line regions, whether the properties of the wind are pronouncedly different over closed and open field-line regions at five solar radii, and many others. The resolution of these questions requires measurements of the magnetic field and of the proton and electron distribution functions.

Nonlinear collisionless electron cyclotron interaction in the pre-ionisation stage

NASA Astrophysics Data System (ADS)

Farina, D.

2018-06-01

Electron cyclotron (EC) wave-particle interaction is theoretically investigated in the pre-ionisation phase, much before collisions and other mechanisms can play a role. In the very first phase of a plasma discharge with EC-assisted breakdown, the motion of an electron at room temperature in a static magnetic field under the action of a localised microwave beam is nonlinear, and transition to states of larger energy can occur via wave trapping. Within a Hamiltonian adiabatic formalism, the conditions at which the particles gain energy in single beam crossing are derived in a rigorous way, and the energy variation is characterized quantitatively as a function of the wave frequency, harmonic number, polarisation and EC power and beam width. Estimates of interest for applications to tokamak start-up are obtained for the first, second and third cyclotron harmonic. The investigation confirms that electrons can easily gain energies well above the ionisation energy in most conditions at the first two harmonics, while not at the third harmonic, as observed in experiments.

Parametric decay of plasma waves near the upper-hybrid resonance

DOE PAGES

Dodin, I. Y.; Arefiev, A. V.

2017-03-28

An intense X wave propagating perpendicularly to dc magnetic field is unstable with respect to a parametric decay into an electron Bernstein wave and a lower-hybrid wave. A modified theory of this effect is proposed that extends to the high-intensity regime, where the instability rate γ ceases to be a linear function of the incident-wave amplitude. An explicit formula for γ is derived and expressed in terms of cold-plasma parameters. Here, theory predictions are in reasonable agreement with the results of the particle-in-cell simulations presented in a separate publication.

Chem Ed Compacts

ERIC Educational Resources Information Center

Wolf, Walter A., Ed.

1977-01-01

Discusses the determination of eutectic composition, the mathematics of chemical equilibrium, the wave functions of one-electron orbitals, and the use of pharmacological agents in introductory chemistry courses. (SL)

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

Which nanowire couples better electrically to a metal contact: Armchair or zigzag nanotube?

NASA Technical Reports Server (NTRS)

Anantram, M. P.; Biegel, Bryan (Technical Monitor)

2001-01-01

The fundamental question of how chirality affects tile electronic coupling of a nanotube to metal contacts is important for tile application of nanotubes as nanowires. We show that metallic-zigzag nanotubes are superior to armchair nanotubes as nanowires, by modeling the metal-nanotube interface. More specifically, we show that as a function of coupling strength, the total electron transmission of armchair nanotubes increases and tends to be pinned close to unity for a metal with Fermi wave vector close to that of gold. In contrast, the transmission probability of zigzag nanotubes increases to the maximum possible value of two. The origin of these effects lies in the details of the wave function, which is explained.

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

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

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

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

2015-01-01

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

On the Connection Between Microbursts and Nonlinear Electronic Structures in Planetary Radiation Belts

NASA Technical Reports Server (NTRS)

Osmane, Adnane; Wilson, Lynn B., III; Blum, Lauren; Pulkkinen, Tuija I.

2016-01-01

Using a dynamical-system approach, we have investigated the efficiency of large-amplitude whistler waves for causing microburst precipitation in planetary radiation belts by modeling the microburst energy and particle fluxes produced as a result of nonlinear wave-particle interactions. We show that wave parameters, consistent with large amplitude oblique whistlers, can commonly generate microbursts of electrons with hundreds of keV-energies as a result of Landau trapping. Relativistic microbursts (greater than 1 MeV) can also be generated by a similar mechanism, but require waves with large propagation angles Theta (sub k)B greater than 50 degrees and phase-speeds v(sub phi) greater than or equal to c/9. Using our result for precipitating density and energy fluxes, we argue that holes in the distribution function of electrons near the magnetic mirror point can result in the generation of double layers and electron solitary holes consistent in scales (of the order of Debye lengths) to nonlinear structures observed in the radiation belts by the Van Allen Probes. Our results indicate a relationship between nonlinear electrostatic and electromagnetic structures in the dynamics of planetary radiation belts and their role in the cyclical production of energetic electrons (E greater than or equal to 100 keV) on kinetic timescales, which is much faster than previously inferred.

Effect of quantum correction on nonlinear thermal wave of electrons driven by laser heating

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

Nafari, F.; Ghoranneviss, M., E-mail: ghoranneviss@gmail.com

2016-08-15

In thermal interaction of laser pulse with a deuterium-tritium (DT) plane, the thermal waves of electrons are generated instantly. Since the thermal conductivity of electron is a nonlinear function of temperature, a nonlinear heat conduction equation is used to investigate the propagation of waves in solid DT. This paper presents a self-similar analytic solution for the nonlinear heat conduction equation in a planar geometry. The thickness of the target material is finite in numerical computation, and it is assumed that the laser energy is deposited at a finite initial thickness at the initial time which results in a finite temperaturemore » for electrons at initial time. Since the required temperature range for solid DT ignition is higher than the critical temperature which equals 35.9 eV, the effects of quantum correction in thermal conductivity should be considered. This letter investigates the effects of quantum correction on characteristic features of nonlinear thermal wave, including temperature, penetration depth, velocity, heat flux, and heating and cooling domains. Although this effect increases electron temperature and thermal flux, penetration depth and propagation velocity are smaller. This effect is also applied to re-evaluate the side-on laser ignition of uncompressed DT.« less

Ion-acoustic and electron-acoustic type nonlinear waves in dusty plasmas

NASA Astrophysics Data System (ADS)

Volosevich, A.-V.; Meister, C.-V.

2003-04-01

In the present work, two three-dimensional nonlinear theoretical models of electrostatic solitary waves are investigated within the frame of magnetohydrodynamics. Both times, a multi-component plasma is considered, which consists of hot electrons with a rather flexible distribution function, hot ions with Boltzmann-type distribution, and (negatively as well as positively charged) dust. Additionally, cold ion beams are taken into account in the model to study ion-acoustic structures (IAS), and cold electron beams are included into the model to investigate electron-acoustic structures (EAS). The numerical results of the considered theoretical models allow to make the following conclusions: 1) Electrostatic structures with negative potential (of rarefaction type) are formed both in the IAS model and in the EAS model, but structures with negative potential (of compressional type) are formed in the IAS model only. 2) The intervals of various plasma parameters (velocities of ion and electron beams, temperatures, densities of the plasma components, ions' masses), for which the existence of IAS and EAS solitary waves and structures is possible, are calculated. 3) Further, the parameters of the electrostatic structures (wave amplitudes, scales along and perpendicular to the magnetic field, velocities) are estimated. 4) The application of the present numerical simulation for multi-component plasmas to various astrophysical systems under different physical conditions is discussed.

Medium-energy electrons and heavy ions in Jupiter's magnetosphere - Effects of lower hybrid wave-particle interactions

NASA Technical Reports Server (NTRS)

Barbosa, D. D.

1986-01-01

A theory of medium-energy (about keV) electrons and heavy ions in Jupiter's magnetosphere is presented. Lower hybrid waves are generated by the combined effects of a ring instability of neutral wind pickup ions and the modified two-stream instability associated with transport of cool Iogenic plasma. The quasi-linear energy diffusion coefficient for lower hybrid wave-particle interactions is evaluated, and several solutions to the diffusion equation are given. Calculations based on measured wave properties show that the noise substantially modifies the particle distribution functions. The effects are to accelerate superthermal ions and electrons to keV energies and to thermalize the pickup ions on time scales comparable to the particle residence time. The S(2+)/S(+) ratio at medium energies is a measure of the relative contribution from Iogenic thermal plasma and neutral wind ions, and this important quantity should be determined from future measurements. The theory also predicts a preferential acceleration of heavy ions with an accleration time that scales inversely with the root of the ion mass. Electrons accelerated by the process contribute to further reionization of the neutral wind by electron impact, thus providing a possible confirmation of Alfven's critical velocity effect in the Jovian magnetosphere.

Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method

NASA Astrophysics Data System (ADS)

Kunz, A. B.; Waber, J. T.

1981-08-01

Using a restricted Hartree-Fock formalism and suitably localized and symmetrized wave functions, both the positron and electron energy bands were calculated for NaF, MgO and NiO. The lowest positron state at Γ 1 lies above the vacuum level and negative work functions are predicted. Positron annihilation rates were calculated and found to be in good agreement with measured lifetimes.

Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

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

Stanke, Monika, E-mail: monika@fizyka.umk.pl; Palikot, Ewa, E-mail: epalikot@doktorant.umk.pl; Adamowicz, Ludwik, E-mail: ludwik@email.arizona.edu

2016-05-07

Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H{sub 2} and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

High current density sheet-like electron beam generator

NASA Astrophysics Data System (ADS)

Chow-Miller, Cora; Korevaar, Eric; Schuster, John

Sheet electron beams are very desirable for coupling to the evanescent waves in small millimeter wave slow-wave circuits to achieve higher powers. In particular, they are critical for operation of the free-electron-laser-like Orotron. The program was a systematic effort to establish a solid technology base for such a sheet-like electron emitter system that will facilitate the detailed studies of beam propagation stability. Specifically, the effort involved the design and test of a novel electron gun using Lanthanum hexaboride (LaB6) as the thermionic cathode material. Three sets of experiments were performed to measure beam propagation as a function of collector current, beam voltage, and heating power. The design demonstrated its reliability by delivering 386.5 hours of operation throughout the weeks of experimentation. In addition, the cathode survived two venting and pump down cycles without being poisoned or losing its emission characteristics. A current density of 10.7 A/sq cm. was measured while operating at 50 W of ohmic heating power. Preliminary results indicate that the nearby presence of a metal plate can stabilize the beam.

Superconductivity in engineered two-dimensional electron gases

NASA Astrophysics Data System (ADS)

Chubukov, Andrey V.; Kivelson, Steven A.

2017-11-01

We consider Kohn-Luttinger mechanism for superconductivity in a two-dimensional electron gas confined to a narrow well between two grounded metallic planes with two occupied subbands with Fermi momenta kF L>kF S . On the basis of a perturbative analysis, we conclude that non-s -wave superconductivity emerges even when the bands are parabolic. We analyze the conditions that maximize Tc as a function of the distance to the metallic planes, the ratio kF L/kF S , and rs, which measures the strength of Coulomb correlations. The largest attraction is in p -wave and d -wave channels, of which p wave is typically the strongest. For rs=O (1 ) we estimate that the dimensionless coupling λ ≈10-1 , but it likely continues increasing for larger rs (where we lose theoretical control).

THEMIS Observations of the Magnetopause Electron Diffusion Region: Large Amplitude Waves and Heated Electrons

NASA Technical Reports Server (NTRS)

Tang, Xiangwei; Cattell, Cynthia; Dombeck, John; Dai, Lei; Wilson, Lynn B. III; Breneman, Aaron; Hupack, Adam

2013-01-01

We present the first observations of large amplitude waves in a well-defined electron diffusion region based on the criteria described by Scudder et al at the subsolar magnetopause using data from one Time History of Events and Macroscale Interactions during Substorms (THEMIS) satellite. These waves identified as whistler mode waves, electrostatic solitary waves, lower hybrid waves, and electrostatic electron cyclotron waves, are observed in the same 12 s waveform capture and in association with signatures of active magnetic reconnection. The large amplitude waves in the electron diffusion region are coincident with abrupt increases in electron parallel temperature suggesting strong wave heating. The whistler mode waves, which are at the electron scale and which enable us to probe electron dynamics in the diffusion region were analyzed in detail. The energetic electrons (approx. 30 keV) within the electron diffusion region have anisotropic distributions with T(sub e(right angle))/T(sub e(parallel)) > 1 that may provide the free energy for the whistler mode waves. The energetic anisotropic electrons may be produced during the reconnection process. The whistler mode waves propagate away from the center of the "X-line" along magnetic field lines, suggesting that the electron diffusion region is a possible source region of the whistler mode waves.

Collisional entanglement fidelities in quantum plasmas including strong quantum recoil and oscillation effects

NASA Astrophysics Data System (ADS)

Lee, Myoung-Jae; Jung, Young-Dae

2017-10-01

The quantum recoil and oscillation effects on the entanglement fidelity and the electron-exchange function for the electron-ion collision are investigated in a semiconductor plasma by using the partial wave analysis and effective interaction potential in strong quantum recoil regime. The magnitude of the electron-exchange function is found to increase as the collision energy increases, but it decreases with an increase in the exchange parameter. It is also found that the collisional entanglement fidelity in strong quantum recoil plasmas is enhanced by the quantum-mechanical and shielding effects. The collisional entanglement fidelity in a semiconductor plasma is also enhanced by the collective plasmon oscillation and electron-exchange effect. However, the electron-exchange effect on the fidelity ratio function is reduced as the plasmon energy increases. Moreover, the electron-exchange influence on the fidelity ratio function is found to increase as the Fermi energy in the semiconductor plasma increases.

A note on the accuracy of KS-DFT densities

NASA Astrophysics Data System (ADS)

Ranasinghe, Duminda S.; Perera, Ajith; Bartlett, Rodney J.

2017-11-01

The accuracy of the density of wave function methods and Kohn-Sham (KS) density functionals is studied using moments of the density, ⟨rn ⟩ =∫ ρ (r )rnd τ =∫0∞4 π r2ρ (r ) rnd r ,where n =-1 ,-2,0,1,2 ,and 3 provides information about the short- and long-range behavior of the density. Coupled cluster (CC) singles, doubles, and perturbative triples (CCSD(T)) is considered as the reference density. Three test sets are considered: boron through neon neutral atoms, two and four electron cations, and 3d transition metals. The total density and valence only density are distinguished by dropping appropriate core orbitals. Among density functionals tested, CAMQTP00 and ωB97x show the least deviation for boron through neon neutral atoms. They also show accurate eigenvalues for the HOMO indicating that they should have a more correct long-range behavior for the density. For transition metals, some density functional approximations outperform some wave function methods, suggesting that the KS determinant could be a better starting point for some kinds of correlated calculations. By using generalized many-body perturbation theory (MBPT), the convergence of second-, third-, and fourth-order KS-MBPT for the density is addressed as it converges to the infinite-order coupled cluster result. For the transition metal test set, the deviations in the KS density functional theory methods depend on the amount of exact exchange the functional uses. Functionals with exact exchange close to 25% show smaller deviations from the CCSD(T) density.

Interactions Between Energetic Electrons and Realistic Whistler Mode Waves in the Jovian Magnetosphere

NASA Astrophysics Data System (ADS)

de Soria-Santacruz Pich, M.; Drozdov, A.; Menietti, J. D.; Garrett, H. B.; Kellerman, A. C.; Shprits, Y. Y.

2016-12-01

The radiation belts of Jupiter are the most intense of all the planets in the solar system. Their source is not well understood but they are believed to be the result of inward radial transport beyond the orbit of Io. In the case of Earth, the radiation belts are the result of local acceleration and radial diffusion from whistler waves, and it has been suggested that this type of acceleration may also be significant in the magnetosphere of Jupiter. Multiple diffusion codes have been developed to study the dynamics of the Earth's magnetosphere and characterize the interaction between relativistic electrons and whistler waves; in the present paper we adapt one of these codes, the two-dimensional version of the Versatile Electron Radiation Belt (VERB) computer code, to the case of the Jovian magnetosphere. We use realistic parameters to determine the importance of whistler emissions in the acceleration and loss of electrons in the Jovian magnetosphere. More specifically, we use an extensive wave survey from the Galileo spacecraft and initial conditions derived from the Galileo Interim Radiation Electron Model version 2 (GIRE2) to estimate the pitch angle and energy diffusion of the electron population due to lower and upper band whistlers as a function of latitude and radial distance from the planet, and we calculate the decay rates that result from this interaction.

Collective charge excitations of the two-dimensional electride Ca2N

NASA Astrophysics Data System (ADS)

Cudazzo, Pierluigi; Gatti, Matteo

2017-09-01

Ca2N is a layered material that has been recently identified as a two-dimensional (2D) electride, an unusual ionic compound in which electrons serve as anions. The electronic properties of 2D electrides attract considerable interest as the anionic electrons, which form a 2D layer sandwiched between atomic planes, are highly mobile as they are not attached to any ion. Here, on the basis of first-principles time-dependent density-functional theory calculations, we investigate the collective excitations of the electrons—i.e., the plasmons—in Ca2N as a function of wave vector q . Our calculations reveal an intrinsic negative in-plane dispersion of the anionic plasmon, in striking contrast with the homogeneous electron gas. Moreover, for wave vectors q normal to the planes, we find a long-lived plasmon that continues to exist well beyond the first Brillouin zone. This is a mark of the electronic inhomogeneities in the charge response that Ca2N shares with other layered materials like transition-metal dichalcogenides and MgB2. Finally, we compare the plasmon properties of Ca2N in its bulk and monolayer forms, which shows the effect of the different electronic structures and dimensionalities.

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

PubMed

Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

2013-09-14

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the fractional charge. It should play an important role in developing accurate approximate density functionals and many-body theory.

Standing helicon induced by a rapidly bent magnetic field in plasmas

NASA Astrophysics Data System (ADS)

Takahashi, Kazunori; Takayama, Sho; Komuro, Atsushi; Ando, Akira; Plasma physics Team

2016-09-01

An electron energy probability function and an rf magnetic field are measured in an rf hydrogen helicon source, where axial and transverse static magnetic fields are applied to the source by solenoids and to the diffusion chamber by filter magnets, respectively. It is demonstrated that the helicon wave is reflected by the rapidly bent magnetic field and the resultant standing wave heats the electrons between the source and the magnetic filter, while the electron cooling effect by the magnetic filter is maintained. It is interpreted that the standing wave is generated by the presence of spatially localized change of a refractive index. The application to the hydrogen negative ion source used for the neutral beam injection system for fusion plasma heating is discussed. This work is partially supported by grant-in-aid for scientific research (16H04084 and 26247096) from the Japan Society for the Promotion of Science.

Direct pair production in heavy-ion--atom collisions

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

Anholt, R.; Jakubassa-Amundsen, D.H.; Amundsen, P.A.

1983-02-01

Direct pair production in approx.5-MeV/amu heavy-ion--atom collisions with uranium target atoms is calculated with the plane-wave Born approximation and the semiclassical approximation. Briggs's approximation is used to obtain the electron and positron wave functions. Since pair production involves high momentum transfer q from the moving projectile to the vacuum, use is made of a high-q approximation to greatly simplify the numerical computations. Coulomb deflection of the projectile, the effect of finite nuclear size on the elec- tronic wave functions, and the energy loss by the projectile exciting the pair are all taken into account in these calculations.

Absolute Definition of Phase Shift in the Elastic Scattering of a Particle from Compound Systems

NASA Technical Reports Server (NTRS)

Temkin, A.

1961-01-01

The projection of the target wave function on the total wave function of a scattered particle interacting with the target system is used to define an absolute phase shift including any multiples of pi. With this definition of the absolute phase shift, one can prove rigorously in the limit of zero energy for s-wave electrons scattered from atomic hydrogen that the triplet phase shift must approach a nonzero multiple of pi. One can further show that at least one pi of this phase shift is not connected with the existence of a bound state of the H- ion.

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

PubMed

Xie, Wangshen; Orozco, Modesto; Truhlar, Donald G; Gao, Jiali

2009-02-17

A recently proposed electronic structure-based force field called the explicit polarization (X-Pol) potential is used to study many-body electronic polarization effects in a protein, in particular by carrying out a molecular dynamics (MD) simulation of bovine pancreatic trypsin inhibitor (BPTI) in water with periodic boundary conditions. The primary unit cell is cubic with dimensions ~54 × 54 × 54 Å(3), and the total number of atoms in this cell is 14281. An approximate electronic wave function, consisting of 29026 basis functions for the entire system, is variationally optimized to give the minimum Born-Oppenheimer energy at every MD step; this allows the efficient evaluation of the required analytic forces for the dynamics. Intramolecular and intermolecular polarization and intramolecular charge transfer effects are examined and are found to be significant; for example, 17 out of 58 backbone carbonyls differ from neutrality on average by more than 0.1 electron, and the average charge on the six alanines varies from -0.05 to +0.09. The instantaneous excess charges vary even more widely; the backbone carbonyls have standard deviations in their fluctuating net charges from 0.03 to 0.05, and more than half of the residues have excess charges whose standard deviation exceeds 0.05. We conclude that the new-generation X-Pol force field permits the inclusion of time-dependent quantum mechanical polarization and charge transfer effects in much larger systems than was previously possible.