Single-Active-Electron Approximation for Describing Molecules in Ultrashort Laser Pulses
NASA Astrophysics Data System (ADS)
Saenz, Alejandro; Awasthi, Manohar; Vanne, Yulian; Castro, Alberto; Decleva, Piero
2008-05-01
A numerical approach that allows for the solution of the time-dependent Schr"odinger equation (TDSE) describing molecules exposed to intense short laser pulses was developed. The molecular response to the strong field is described within the single-active electron approximation (SAE). The method is applied to molecular hydrogen and the validity of the SAE is investigated by comparing the ionization and electronic excitation yields to full two-electron solutions of the TDSE. The present results are also used to investigate the validity of approximate SAE methods like the molecular Ammosov-Delone-Krainov and the strong-field approximation. Finally, results for larger molecules like O2, N2, and C2H2 (acetylene) are presented.
Approximate Bruechner orbitals in electron propagator calculations
Ortiz, J.V.
1999-12-01
Orbitals and ground-state correlation amplitudes from the so-called Brueckner doubles approximation of coupled-cluster theory provide a useful reference state for electron propagator calculations. An operator manifold with hold, particle, two-hole-one-particle and two-particle-one-hole components is chosen. The resulting approximation, third-order algebraic diagrammatic construction [2ph-TDA, ADC (3)] and 3+ methods. The enhanced versatility of this approximation is demonstrated through calculations on valence ionization energies, core ionization energies, electron detachment energies of anions, and on a molecule with partial biradical character, ozone.
Gutzwiller approximation in strongly correlated electron systems
NASA Astrophysics Data System (ADS)
Li, Chunhua
Gutzwiller wave function is an important theoretical technique for treating local electron-electron correlations nonperturbatively in condensed matter and materials physics. It is concerned with calculating variationally the ground state wave function by projecting out multi-occupation configurations that are energetically costly. The projection can be carried out analytically in the Gutzwiller approximation that offers an approximate way of calculating expectation values in the Gutzwiller projected wave function. This approach has proven to be very successful in strongly correlated systems such as the high temperature cuprate superconductors, the sodium cobaltates, and the heavy fermion compounds. In recent years, it has become increasingly evident that strongly correlated systems have a strong propensity towards forming inhomogeneous electronic states with spatially periodic superstrutural modulations. A good example is the commonly observed stripes and checkerboard states in high- Tc superconductors under a variety of conditions where superconductivity is weakened. There exists currently a real challenge and demand for new theoretical ideas and approaches that treats strongly correlated inhomogeneous electronic states, which is the subject matter of this thesis. This thesis contains four parts. In the first part of the thesis, the Gutzwiller approach is formulated in the grand canonical ensemble where, for the first time, a spatially (and spin) unrestricted Gutzwiller approximation (SUGA) is developed for studying inhomogeneous (both ordered and disordered) quantum electronic states in strongly correlated electron systems. The second part of the thesis applies the SUGA to the t-J model for doped Mott insulators which led to the discovery of checkerboard-like inhomogeneous electronic states competing with d-wave superconductivity, consistent with experimental observations made on several families of high-Tc superconductors. In the third part of the thesis, new
Electronic Flux Density beyond the Born-Oppenheimer Approximation.
Schild, Axel; Agostini, Federica; Gross, E K U
2016-05-19
In the Born-Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to vanish. This is unfortunate for chemistry, because it precludes the possibility to monitor the electronic motion associated with the nuclear motion during chemical rearrangements from a Born-Oppenheimer simulation of the process. We study an electronic flux density obtained from a correction to the electronic wave function. This correction is derived via nuclear velocity perturbation theory applied in the framework of the exact factorization of electrons and nuclei. To compute the correction, only the ground state potential energy surface and the electronic wave function are needed. For a model system, we demonstrate that this electronic flux density approximates the true one very well, for coherent tunneling dynamics as well as for over-the-barrier scattering, and already for mass ratios between electrons and nuclei that are much larger than the true mass ratios. PMID:26878256
NASA Astrophysics Data System (ADS)
Agrawal, Divya
Dual-beam ELF/VLF wave generation experiments performed at the High-frequency Active Auroral Research Program (HAARP) HF transmitter in Gakona, Alaska are critically compared with the predictions of a newly developed ionospheric high frequency (HF) heating model that accounts for the simultaneous propagation and absorption of multiple HF beams. The dual-beam HF heating experiments presented herein consist of two HF beams transmitting simultaneously: one amplitude modulated (AM) HF beam modulates the conductivity of the lower ionosphere in the extremely low frequency (ELF, 30 Hz to 3 kHz) and/or very low frequency (VLF, 3 kHz to 30 kHz) band while a second HF beam broadcasts a continuous waveform (CW) signal, modifying the efficiency of ELF/VLF conductivity modulation and thereby the efficiency of ELF/VLF wave generation. Ground-based experimental observations are used together with the predictions of the theoretical model to identify the property of the received ELF/VLF wave that is most sensitive to the effects of multi-beam HF heating, and that property is determined to be the ELF/VLF signal magnitude. The dependence of the generated ELF/VLF wave magnitude on several HF transmission parameters (HF power, HF frequency, and modulation waveform) is then experimentally measured and analyzed within the context of the multi-beam HF heating model. For all cases studied, the received ELF/VLF wave magnitude as a function of transmission parameter is analyzed to identify the dependence on the ambient D-region electron density (Ne) and/or electron temperature ( Te), in turn identifying the HF transmission parameters that provide significant independent information regarding the ambient conditions of the D-region ionosphere. A theoretical analysis is performed to determine the conditions under which the effects of Ne and Te can be decoupled, and the results of this analysis are applied to identify an electron density profile that can reproduce the unusually high level of ELF
Temporal relaxation of electrons in multi-term approximation
Loffhagen, D.; Winkler, R.
1995-12-31
The study of the temporal relaxation of energetic electrons in weakly ionized, spatially homogeneous, collision dominated plasmas under the action of an electric field constitutes a topic of widespread interest (e.g. problems of plasma light sources, gas laser physics, swarm techniques, after-glow decay). Starting point for the electron kinetic investigations is the nonstationary Boltzmann equation. When choosing a fixed direction of the electric field, usually the solution of this electron kinetic equation is based on the Legendre polynomial expansion of the velocity distribution function leading to a hierarchy of partial differential equations. Conventionally this expansion is truncated after two terms (two-term approximation of the velocity distribution) and a quasi-stationary treatment of the distribution anisotropy is adopted. These two approximations are almost generally used in investigations of the temporal relaxation of electrons in collision dominated, weakly ionized plasmas. However, this approach is incorrect in several cases of practical interest. Based upon recent studies of the electron relaxation a new and very efficient technique for the solution of the electron Boltzmann equation in strict nonstationary multi-term approximation has been developed. First results on the electron relaxation in a time-independent electric field for a model gas plasma using this new approach have already been presented in. This paper reports results for the temporal relaxation of electrons in various real inert and molecular gas plasmas.
No surprise in the first Born approximation for electron scattering.
Lentzen, M
2014-01-01
In a recent article it is argued that the far-field expansion of electron scattering, a pillar of electron diffraction theory, is wrong (Treacy and Van Dyck, 2012). It is further argued that in the first Born approximation of electron scattering the intensity of the electron wave is not conserved to first order in the scattering potential. Thus a "mystery of the missing phase" is investigated, and the supposed flaw in scattering theory is seeked to be resolved by postulating a standing spherical electron wave (Treacy and Van Dyck, 2012). In this work we show, however, that these theses are wrong. A review of the essential parts of scattering theory with careful checks of the underlying assumptions and limitations for high-energy electron scattering yields: (1) the traditional form of the far-field expansion, comprising a propagating spherical wave, is correct; (2) there is no room for a missing phase; (3) in the first Born approximation the intensity of the scattered wave is conserved to first order in the scattering potential. The various features of high-energy electron scattering are illustrated by wave-mechanical calculations for an explicit target model, a Gaussian phase object, and for a Si atom, considering the geometric conditions in high-resolution transmission electron microscopy. PMID:24216157
Quasielastic electron-deuteron scattering in the weak binding approximation
Ethier, Jacob J.; Doshi, Nidhi P.; Malace, Simona P.; Melnitchouk, Wally
2014-06-01
We perform a global analysis of all available electron-deuteron quasielastic scattering data using Q^2-dependent smearing functions that describe inclusive inelastic e-d scattering within the weak binding approximation. We study the dependence of the cross sections on the deuteron wave function and the off-shell extrapolation of the elastic electron-nucleon cross section, which show particular sensitivity at x >> 1. The excellent overall agreement with data over a large range of Q^2 and x suggest a limited need for effects beyond the impulse approximation, with the exception of the very high-x or very low-Q^2 regions, where short-distance effects in the deuteron become more relevant.
Two-electron ionization and stabilization beyond the dipole approximation
Staudt, Andreas; Keitel, Christoph H.
2006-04-15
A two-dimensional model atom is employed to study the ionization behavior of helium subjected to strong laser fields in the high-frequency regime. The evolution of the system is studied by means of numerical integration of the Schroedinger equation beyond the dipole approximation. Ionization probabilities of the two-electron atom in highly intense laser fields have been calculated for different pulse shapes. It is confirmed that the mutual repulsion between the two electrons as well as the length of the laser pulses significantly alter the ionization probabilities of the system. Nondipole effects are shown to lead to a considerable increase of the ionization probabilities. For certain laser pulse shapes, a regime of ionization suppression is investigated which exists in addition to two-electron stabilization. The applicability of our model scheme to the case of heliumlike systems is discussed, and it is shown that stabilization may also occur in these systems, and how it is altered in dependence of the nuclear charge.
Electron correlation effects beyond the random phase approximation
NASA Astrophysics Data System (ADS)
Fan, J. D.; Malozovsky, Y. M.
2016-04-01
The methods that have been used to deal with a many-particle system can be basically sorted into three types: Hamiltonian, field theory and phenomenological method. The first two methods are more popular. Traditionally, the Hamiltonian method has been widely adopted in the conventional electronic theory for metals, alloys and semiconductors. Basically, the mean-field approximation (MFA) that has been working well for a weakly coupled system like a metal is employed to simplify a Hamiltonian corresponding to a particular electron system. However, for a strongly coupled many-particle system like a cuprate superconductor MFA should in principle not apply. Therefore, the field theory on the basis of Green’s function and the Feynman diagrams must be invoked. In this method, one is however more familiar with the random phase approximation (RPA) that gives rise to the same results as MFA because of being short of the information for higher-order terms of interaction. For a strongly coupled electron system, it is obvious that one has to deal with higher-order terms of a pair interaction to get a correct solution. Any ignorance of the higher-order terms implies that the more sophisticated information contained in those terms is discarded. However, to date one has not reached a consensus on how to deal with the higher-order terms beyond RPA. We preset here a method that is termed the diagrammatic iteration approach (DIA) and able to derive higher-order terms of the interaction from the information of lower-order ones on the basis of Feynman diagram, with which one is able to go beyond RPA step by step. It is in principle possible that all of higher-order terms can be obtained, and then sorted to groups of diagrams. It turns out that each of the groups can be replaced by an equivalent one, forming a diagrammatic Dyson-equation-like relation. The diagrammatic solution is eventually “translated” to a four-dimensional integral equation. The method can be applied to a
Quasiparticle electronic structure of bismuth telluride in the GW approximation
NASA Astrophysics Data System (ADS)
Kioupakis, Emmanouil; Tiago, Murilo L.; Louie, Steven G.
2010-12-01
The quasiparticle band structure of bismuth telluride (Bi2Te3) , an important thermoelectric material that exhibits topologically insulating surface states, is calculated from first principles in the GW approximation. The quasiparticle energies are evaluated in fine detail in the first Brillouin zone using a Wannier-function interpolation method, allowing the accurate determination of the location of the band extrema (which is in the mirror plane) as well as the values of the quasiparticle band gap (0.17 eV) and effective-mass tensors. Spin-orbit interaction effects were included. The valence band exhibits two distinct maxima in the mirror plane that differ by just 1 meV, giving rise to one direct and one indirect band gap of very similar magnitude. The effective-mass tensors are in reasonable agreement with experiment. The Wannier interpolation coefficients can be used for the tight-binding parametrization of the band structure. Our work elucidates the electronic structure of Bi2Te3 and sheds light on its exceptional thermoelectric and topologically insulating properties.
Quasiparticle electronic structure of bismuth telluride in the GW approximation
Kioupakis, Emmanouil; Tiago, Murilo L; Louie, Steven G.
2010-01-01
The quasiparticle band structure of bismuth telluride Bi2Te3 , an important thermoelectric material that exhibits topologically insulating surface states, is calculated from first principles in the GW approximation. The quasiparticle energies are evaluated in fine detail in the first Brillouin zone using a Wannier-function interpo- lation method, allowing the accurate determination of the location of the band extrema which is in the mirror plane as well as the values of the quasiparticle band gap 0.17 eV and effective-mass tensors. Spin-orbit interaction effects were included. The valence band exhibits two distinct maxima in the mirror plane that differ by just 1 meV, giving rise to one direct and one indirect band gap of very similar magnitude. The effective- mass tensors are in reasonable agreement with experiment. The Wannier interpolation coefficients can be used for the tight-binding parametrization of the band structure. Our work elucidates the electronic structure of Bi2Te3 and sheds light on its exceptional thermoelectric and topologically insulating properties.
Electron correlation within the relativistic no-pair approximation.
Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa; Dyall, Kenneth G; Saue, Trond
2016-08-21
This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying
Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao
2014-12-01
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N(4)). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as ⟨Ŝ(2)⟩ are also developed and tested. PMID:25481124
Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao
2014-12-07
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N{sup 4}). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as 〈S{sup ^2}〉 are also developed and tested.
NASA Astrophysics Data System (ADS)
Peng, Degao; Yang, Yang; Zhang, Peng; Yang, Weitao
2014-12-01
In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can capture double excitations missed by the particle-hole RPA/TDA and time-dependent density-functional theory (TDDFT), while the second particle-particle RPA/TDA recovers non-highest-occupied-molecular-orbital excitations missed by the particle-particle RPA/TDA. With proper orbital restrictions, these restricted second RPAs and TDAs have a formal scaling of only O(N4). The restricted versions of second RPAs and TDAs are tested with various small molecules to show some positive results. Data suggest that the restricted second particle-hole TDA (r2ph-TDA) has the best overall performance with a correlation coefficient similar to TDDFT, but with a larger negative bias. The negative bias of the r2ph-TDA may be induced by the unaccounted ground state correlation energy to be investigated further. Overall, the r2ph-TDA is recommended to study systems with both single and some low-lying double excitations with a moderate accuracy. Some expressions on excited state property evaluations, such as < hat{S}2rangle are also developed and tested.
Chasing the limits of the one electron approximation
Kędziera, Dariusz; Mentel, Łukasz M.
2014-10-06
Rapid progress in the development of computational methods for quantum chemistry is not properly balanced by the development of basis sets. Even in the case of few-electron systems it is hard to find basis set which are able to reproduce the ECG benchmarks with the mhartree accuracy. In this paper we show early work on improvements of the basis sets for small atomic and molecular systems. As a starting point the ground state of lithium atom and the lowest states of lithium dimer will be investigated. The exploratory optimization of the exponents of primitive gaussians will be based on even tempered scheme combined with CISD method.
Chasing the limits of the one electron approximation
NASA Astrophysics Data System (ADS)
Kedziera, Dariusz; Mentel, Łukasz M.
2014-10-01
Rapid progress in the development of computational methods for quantum chemistry is not properly balanced by the development of basis sets. Even in the case of few-electron systems it is hard to find basis set which are able to reproduce the ECG benchmarks with the mhartree accuracy. In this paper we show early work on improvements of the basis sets for small atomic and molecular systems. As a starting point the ground state of lithium atom and the lowest states of lithium dimer will be investigated. The exploratory optimization of the exponents of primitive gaussians will be based on even tempered scheme combined with CISD method.
NASA Astrophysics Data System (ADS)
Chatterjee, Koushik; Pernal, Katarzyna
2012-11-01
Starting from Rowe's equation of motion we derive extended random phase approximation (ERPA) equations for excitation energies. The ERPA matrix elements are expressed in terms of the correlated ground state one- and two-electron reduced density matrices, 1- and 2-RDM, respectively. Three ways of obtaining approximate 2-RDM are considered: linearization of the ERPA equations, obtaining 2-RDM from density matrix functionals, and employing 2-RDM corresponding to an antisymmetrized product of strongly orthogonal geminals (APSG) ansatz. Applying the ERPA equations with the exact 2-RDM to a hydrogen molecule reveals that the resulting ^1Σ _g^+ excitation energies are not exact. A correction to the ERPA excitation operator involving some double excitations is proposed leading to the ERPA2 approach, which employs the APSG one- and two-electron reduced density matrices. For two-electron systems ERPA2 satisfies a consistency condition and yields exact singlet excitations. It is shown that 2-RDM corresponding to the APSG theory employed in the ERPA2 equations yields excellent singlet excitation energies for Be and LiH systems, and for the N2 molecule the quality of the potential energy curves is at the coupled cluster singles and doubles level. ERPA2 nearly satisfies the consistency condition for small molecules that partially explains its good performance.
NASA Astrophysics Data System (ADS)
Maggio, Emanuele; Kresse, Georg
2016-06-01
The correlation energy of the homogeneous electron gas is evaluated by solving the Bethe-Salpeter equation (BSE) beyond the Tamm-Dancoff approximation for the electronic polarization propagator. The BSE is expected to improve on the random-phase approximation, owing to the inclusion of exchange diagrams. For instance, since the BSE reduces in second order to Møller-Plesset perturbation theory, it is self-interaction free in second order. Results for the correlation energy are compared with quantum Monte Carlo benchmarks and excellent agreement is observed. For low densities, however, we find imaginary eigenmodes in the polarization propagator. To avoid the occurrence of imaginary eigenmodes, an approximation to the BSE kernel is proposed that allows us to completely remove this issue in the low-electron-density region. We refer to this approximation as the random-phase approximation with screened exchange (RPAsX). We show that this approximation even slightly improves upon the standard BSE kernel.
Born Hartree Bethe approximation in the theory of inelastic electron molecule scattering
NASA Astrophysics Data System (ADS)
Kretinin, I. Yu; Krisilov, A. V.; Zon, B. A.
2008-11-01
We propose a new approximation in the theory of inelastic electron atom and electron molecule scattering. Taking into account the completeness property of atomic and molecular wavefunctions, considered in the Hartree approximation, and using Bethe's parametrization for electronic excitations during inelastic collisions via the mean excitation energy, we show that the calculation of the inelastic total integral cross-sections (TICS), in the framework of the first Born approximation, involves only the ground-state wavefunction. The final analytical formula obtained for the TICS, i.e. for the sum of elastic and inelastic ones, contains no adjusting parameters. Calculated TICS for electron scattering by light atoms and molecules (He, Ne, and H2) are in good agreement within the experimental data; results show asymptotic coincidence for heavier ones (Ar, Kr, Xe and N2).
Krasilnikov, M. B. Kudryavtsev, A. A.; Kapustin, K. D.
2014-12-15
It is shown that the local approximation for computing the electron distribution function depends both on the ratio between the energy relaxation length and a characteristic plasma length and on the ratio between heating and ambipolar electric fields. In particular, the local approximation is not valid at the discharge periphery even at high pressure due to the fact that the ambipolar electric field practically always is larger than the heating electric field.
NASA Technical Reports Server (NTRS)
Rule, D. W.
1977-01-01
The first born approximation (FBA) is applied to the calculation of single electron loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions were used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors were used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge was explored in the case of hydrogen-like ions. Scaling of the cross section with respect to the target nuclear charge for electron loss by Fe (+25) in collision with neutral atoms ranging from H to Fe is also examined. These results were compared to those of the binary encounter approximation and to the FBA for the case of ionization by completely stripped target ions.
Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms
Cioslowski, Jerzy; Piris, Mario; Matito, Eduard
2015-12-07
A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a stringent validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising some standard set, the present approach not only uncovers the flaws and patent failures of the functionals but, even more importantly, also allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming and thus is particularly suitable for rapid screening of new functionals.
Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms
NASA Astrophysics Data System (ADS)
Cioslowski, Jerzy; Piris, Mario; Matito, Eduard
2015-12-01
A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a stringent validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising some standard set, the present approach not only uncovers the flaws and patent failures of the functionals but, even more importantly, also allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming and thus is particularly suitable for rapid screening of new functionals.
Gidopoulos, Nikitas I.; Gross, E. K. U.
2014-01-01
A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system of electrons and nuclei can be written, without approximation, as a Born–Oppenheimer (BO)-type product of a nuclear wave function, X(R), and an electronic one, ΦR(r), which depends parametrically on the nuclear configuration R. From the variational principle, we deduce formally exact equations for ΦR(r) and X(R). The algebraic structure of the exact nuclear equation coincides with the corresponding one in the adiabatic approximation. The electronic equation, however, contains terms not appearing in the adiabatic case, which couple the electronic and the nuclear wave functions and account for the electron–nuclear correlation beyond the BO level. It is proposed that these terms can be incorporated using an optimized local effective potential. PMID:24516183
Second-order Born approximation for the ionization of molecules by electron and positron impact
Dal Cappello, C.; Rezkallah, Z.; Houamer, S.; Charpentier, I.; Hervieux, P. A.; Ruiz-Lopez, M. F.; Dey, R.; Roy, A. C.
2011-09-15
Second-order Born approximation is applied to study the ionization of molecules. The initial and final states are described by single-center wave functions. For the initial state a Gaussian wave function is used while for the ejected electron it is a distorted wave. Results of the present model are compared with recent (e,2e) experiments on the water molecule. Preliminary results are also presented for the ionization of the thymine molecule by electrons and positrons.
Gerasimov, R. E. Fadin, V. S.
2015-01-15
An analysis of approximations used in calculations of radiative corrections to electron-proton scattering cross section is presented. We investigate the difference between the relatively recent Maximon and Tjon result and the Mo and Tsai result, which was used in the analysis of experimental data. We also discuss the proton form factors ratio dependence on the way we take into account radiative corrections.
NASA Astrophysics Data System (ADS)
Yan, Xin-Zhong
2011-07-01
The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation efficiency with several orders without losing accuracy. As an example, we apply the algorithm to study the three-dimensional interacting electron gas under the renormalized-ring-diagram approximation where the Green’s function needs to be self-consistently solved. We present the results for the chemical potential, compressibility, free energy, entropy, and specific heat of the system. The ground-state energy obtained by the present calculation is compared with the existing results of Monte Carlo simulation and random-phase approximation.
Uniform electron gases. II. The generalized local density approximation in one dimension
Loos, Pierre-François Ball, Caleb J.; Gill, Peter M. W.
2014-05-14
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius r{sub s} and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, it is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second- and third-order Møller-Plesset perturbation energies, and exact calculations for a variety of inhomogeneous systems.
Nishikawa, Takeshi
2014-07-15
Most conventional atomic models in a plasma do not treat the effect of the plasma on the free-electron state density. Using a nearest neighbor approximation, the state densities in hydrogenic plasmas for both bound and free electrons were evaluated and the effect of the plasma on the atomic model (especially for the state density of the free electron) was studied. The model evaluates the electron-state densities using the potential distribution formed by the superposition of the Coulomb potentials of two ions. The potential from one ion perturbs the electronic state density on the other. Using this new model, one can evaluate the free-state density without making any ad-hoc assumptions. The resulting contours of the average ionization degree, given as a function of the plasma temperature and density, are shifted slightly to lower temperatures because of the effect of the increasing free-state density.
Rittmeyer, Simon P; Meyer, Jörg; Juaristi, J Iñaki; Reuter, Karsten
2015-07-24
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for intramolecular contributions and overcomes the systematic underestimation of the nonadiabatic losses obtained within the prevalent independent-atom approximation. The quantitative agreement obtained with theoretical and experimental benchmark data suggests the LDFA-AIM scheme as an efficient and reliable approach to account for electronic dissipation in ab initio molecular dynamics simulations of surface chemical reactions. PMID:26252696
Schiwietz, G.; Grande, P. L.
2011-11-15
Recent developments in the theoretical treatment of electronic energy losses of bare and screened ions in gases are presented. Specifically, the unitary-convolution-approximation (UCA) stopping-power model has proven its strengths for the determination of nonequilibrium effects for light as well as heavy projectiles at intermediate to high projectile velocities. The focus of this contribution will be on the UCA and its extension to specific projectile energies far below 100 keV/u, by considering electron-capture contributions at charge-equilibrium conditions.
The second Born approximation for the double ionization of N2 by electron impact
NASA Astrophysics Data System (ADS)
Lamy, P.; Dal Cappello, C.; Charpentier, I.; Ruiz-Lopez, M. F.; Hervieux, P. A.
2016-07-01
In their (e,3e) and (e,3-1e) experiments of the double ionization (DI) of the outermost orbital of N2, Li et al (2012 J. Phys. B: At. Mol. Opt. Phys. 45 135201) recently showed that the process is largely dominated by a two-step-2 mechanism, which is a double interaction of the incident electron with the target. From a theoretical point of view, this should entail the use of the second Born approximation. In the past, very few theoretical calculations had been carried out this way because it requires a difficult numerical triple integration. We propose here to take into account the second Born approximation for the DI of N2 by using the closure approximation. The initial state is described by a single-center wave function derived from the usual multi-center wave function obtained in the self-consistent-field Hartree–Fock method using the linear combination of atomic orbitals-molecular orbital (LCAO-MO) approximation. The final state describes the interaction between each of the ejected electrons and the target by a Coulomb wave and the interaction between the two ejected electrons with the use of the Gamow factor. We calculate differential cross sections using the same kinematic conditions as Li et al (intermediate incident energy about 600 eV) for (e,3e) and (e,3-1e) DI of N2. The results show that the model does not allow a shift of the variation of the four-fold differential cross section near the momentum transfer to be obtained nor its opposite when we include the contribution given by the second Born approximation, as in (e,3-1e) experiments.
Yao, Y. X.; Liu, Jun; Wang, Cai-Zhuang; Ho, Kai-Ming
2014-01-23
We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H_{2} dimer and H_{8} cubic fragment with minimal basis sets, as well as a H_{2} molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations.
Melting curves of metals with excited electrons in the quasiharmonic approximation
NASA Astrophysics Data System (ADS)
Minakov, D. V.; Levashov, P. R.
2015-12-01
We present melting curves of aluminum, copper, and nickel calculated on the basis of a quasiharmonic approximation. The dependence of a phonon density of states on electron temperature is taken into account for both thermodynamic properties and a mean square displacement of atoms. Linear expansion coefficients are strongly dependent on an approximation of the exchange-correlation functional; the generalized gradient approximation gives better results at normal conditions. Using the Lindemann criterion we obtain good agreement with experimental pressure dependences of the melting temperature for Al and Cu. In the case of Ni we consider a spin polarization effect to reproduce a recent first-principle simulation and shock-wave data. However, our melting curve is located significantly higher than static experimental points. We also consider a thermal excitation of electrons in a crystal and investigate the dependence of the melting temperature on the electronic one at normal and elevated densities. Hardening of the crystal structure for all the metals is obtained in our simulation; this effect might be confirmed experimentally owing to a relatively long lifetime of the two-temperature state.
A revised electronic Hessian for approximate time-dependent density functional theory.
Ziegler, Tom; Seth, Michael; Krykunov, Mykhaylo; Autschbach, Jochen
2008-11-14
Time-dependent density functional theory (TD-DFT) at the generalized gradient level of approximation (GGA) has shown systematic errors in the calculated excitation energies. This is especially the case for energies representing electron transitions between two separated regions of space or between orbitals of different spatial extents. It will be shown that these limitations can be attributed to the electronic ground state Hessian G(GGA). Specifically, we shall demonstrate that the Hessian G(GGA) can be used to describe changes in energy due to small perturbations of the electron density (Deltarho), but it should not be applied to one-electron excitations involving the density rearrangement (Deltarho) of a full electron charge. This is in contrast to Hartree-Fock theory where G(HF) has a trust region that is accurate for both small perturbations and one-electron excitations. The large trust radius of G(HF) can be traced back to the complete cancellation of Coulomb and exchange terms in Hartree-Fock (HF) theory representing self-interaction (complete self-interaction cancellation, CSIC). On the other hand, it is shown that the small trust radius for G(GGA) can be attributed to the fact that CSIC is assumed for GGA in the derivation of G(GGA) although GGA (and many other approximate DFT schemes) exhibits incomplete self-interaction cancellation (ISIC). It is further shown that one can derive a new matrix G(R-DFT) with the same trust region as G(HF) by taking terms due to ISIC properly into account. Further, with TD-DFT based on G(R-DFT), energies for state-to-state transitions represented by a one-electron excitation (psi(i)-->psi(a)) are approximately calculated as DeltaE(ai). Here DeltaE(ai) is the energy difference between the ground state Kohn-Sham Slater determinant and the energy of a Kohn-Sham Slater determinant where psi(i) has been replaced by psi(a). We make use of the new Hessian in two numerical applications involving charge-transfer excitations. It is
Niu, Y. F.; Paar, N.; Vretenar, D.; Meng, J.
2011-04-15
We introduce a self-consistent microscopic theoretical framework for modeling the process of electron capture on nuclei in stellar environment, based on relativistic energy density functionals. The finite-temperature relativistic mean-field model is used to calculate the single-nucleon basis and the occupation factors in a target nucleus, and J{sup {pi}}=0{sup {+-}}, 1{sup {+-}}, and 2{sup {+-}} charge-exchange transitions are described by the self-consistent finite-temperature relativistic random-phase approximation. Cross sections and rates are calculated for electron capture on {sup 54,56}Fe and {sup 76,78}Ge in stellar environment, and results compared with predictions of similar and complementary model calculations.
Compton scattering cross section for inner-shell electrons in the relativistic impulse approximation
NASA Astrophysics Data System (ADS)
Stutz, G. E.
2014-01-01
Total Compton scattering cross sections and inelastic scattering factors for bound electron states of several elements have been evaluated in the framework of the relativistic impulse approximation (RIA). The accuracy of different approximate expressions for the singly differential cross section within the RIA is discussed. Accurate evaluations of bound state scattering factors require the use of the full RIA expression. Compton scattering from K-shell electrons dominates over the photoelectric absorption at higher energies. Energy values at which the Compton interaction become the main process of creation of K-shell vacancies are assessed. The role of binding effects in Compton processes at lower energies are clearly evidenced by the computed total cross sections. Calculated K-shell ionization total cross sections, defined as the sum of the photoelectric absorption and the Compton scattering cross sections, are in good agreement with available experimental data. The total Compton cross section for the 2s atomic orbital exhibits a shoulder-like structure, which can be traced back to the node structure of the 2s wave function.
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
Perdew, J.P.; Burke, K.; Wang, Y.
1996-12-01
We construct a generalized gradient approximation (GGA) for the density {ital n}{sub xc}({ital r},{ital r}+{ital u}) at position {ital r}+{ital u} of the exchange-correlation hole surrounding an electron at {ital r}, or more precisely for its system and spherical average {l_angle}{ital n}{sub xc}({ital u}){r_angle}=(4{pi}){sup {minus}1}{integral}{ital d}{Omega}{sub {ital u}}{ital N}{sup {minus}1}{integral}{ital d}{sup 3}{ital r} {ital n}({ital r}){ital n}{sub xc}({ital r},{ital r}+{ital u}). Starting from the second-order density gradient expansion, which involves the local spin densities {ital n}{sub {up_arrow}}({ital r}),{ital n}{sub {down_arrow}}({ital r}) and their gradients {nabla}{ital n}{sub {up_arrow}}({ital r}),{nabla}{ital n}{sub {down_arrow}}({ital r}), we cut off the spurious large-{ital u} contributions to restore those exact conditions on the hole that the local spin density (LSD) approximation respects. Our GGA hole recovers the Perdew-Wang 1991 and Perdew-Burke-Ernzerhof GGA{close_quote}s for the exchange-correlation energy, which therefore respect the same powerful hole constraints as LSD. When applied to real systems, our hole model provides a more detailed test of these energy functionals, and also predicts the observable electron-electron structure factor. {copyright} {ital 1996 The American Physical Society.}
Roemelt, Michael; Guo, Sheng; Chan, Garnet K-L
2016-05-28
A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N2 and [Cu2O2(en)2](2+) demonstrate some key properties of the method and indicate its capabilities. PMID:27250285
NASA Astrophysics Data System (ADS)
Roemelt, Michael; Guo, Sheng; Chan, Garnet K.-L.
2016-05-01
A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N2 and [Cu2O2(en)2]2+ demonstrate some key properties of the method and indicate its capabilities.
Electron-impact excitation of carbon and silicon in the distorted-wave approximation
NASA Technical Reports Server (NTRS)
Pindzola, M. S.; Bhatia, A. K.; Temkin, A.
1977-01-01
The 3P to 1D electron-impact excitation cross section within the ground configuration of both neutral carbon and silicon is calculated in the distorted-wave approximation of the two-state Hartree-Fock coupled equations. An essential element of the present treatment is that orthogonality to core orbitals is not assumed in deriving equations for the scattering orbitals. A local adiabatic polarization potential is also added to the distorted-wave equations. Both elements are necessary in getting good agreement with close-coupling results for carbon to low impacting energies. The agreement is sufficiently good that predictions for silicon should be accurate to within a factor of 2.
NASA Astrophysics Data System (ADS)
Nedzinskas, R.; Karpus, V.; Čechavičius, B.; Kavaliauskas, J.; Valušis, G.
2015-06-01
A simple analytical method for electron energy spectrum calculations of cylindrical quantum dots (QDs) and quantum rods (QRs) is presented. The method is based on a replacement of an actual QD or QR hamiltonian with an approximate one, which allows for a separation of variables. Though this approach is known in the literature, it is essentially expanded in the present paper by taking into account a discontinuity of the effective mass, which is of importance in actual semiconductor heterostructures, e.g., InGaAs QDs or QRs embedded in GaAs matrix. Several examples of InGaAs QDs and QRs are considered—their energy spectrum calculations show that the suggested method yields reliable results both for the ground and excited states. The proposed analytical model is verified by numerical calculations, results of which coincide with an accuracy of ∼1 meV.
Partial Antisymmetry and Approximate Primitive Wave Functions for Interacting Electronic Groups.
NASA Astrophysics Data System (ADS)
Vergenz, Robert Allan
The partial antisymmetry (PA) theorem of W. H. Adams (Chem. Phys. Letters, 68, 511 (1979)) shows that if one can determine an N-electron eigenfunction of a certain non-linear operator, then one can use the eigenfunction, without using full antisymmetry (FA), to calculate an eigenvalue of the Schrodinger Hamiltonian for the system. The operator neither depends on nor commutes with the antisymmetrizer, but involves partial antisymmetrizers. This work provides an initial numerical test of a new approach to calculating approximate interatomic interaction energies based on the PA theorem. Interaction energies were calculated for X ^1Sigma^{+}_ {rm g} Ne_2, Li_2 and Na_2, X^1Sigma^{+} LiNa, X^2Sigma^{+} _{rm g} Li_2 ^{+}, x ^7Sigma ^{+}_{rm u} N_2, x ^3Sigma ^{+}_{rm u} Li_2 and Na_2, x ^3Sigma^{+} LiNa and ionic and covalent configurations of X ^1Sigma^{+} LiF, all at several internuclear distances. Spin-coupled products of single determinants approximated the atomic wave functions, and accurate HF atomic bases were used. Three methods were used: the conventional method based on FA, the PA approach, and a method based on a hybrid set of assumptions. Results were compared with accurate potential curves from the literature. In nine cases of the eleven, including both bonding and repulsive interactions, the PA approximation gave results that were better or roughly the same as those using FA. In these cases there is thus no penalty exacted for the use of PA, though it is shown to be easier to use.
Electronic structure of ordered and disordered alloys in the atomic-sphere approximation
Singh, P.P.; Gonis, A.
1994-12-31
Based on the idea of charge-neutral atomic spheres the authors have calculated the electronic structure of ordered and disordered Cu-Zn, Ni-Pt, and Al-Li alloys using the linear muffin-tin orbital (LMTO) method and the Korringa-Kohn-Rostoker coherent potential approximation (KKR CPA) method in the atomic-sphere approximation (ASA), respectively. The equilibrium lattice constants and the formation energies of ordered alloys obtained with the LMTO-ASA method show that the calculations done with charge-neutral atomic spheres are closer to the experimental results than the conventional equivolume atomic-sphere-type calculations. In the case of disordered alloys, the authors find that charge-neutral atomic spheres are essential for the stability of these alloys within the KKR-ASA CPA method where the Madelung type contribution is neglected. Their results clearly indicate that for disordered alloys any future implementation of a full-potential method within the single-site CPA should be carried out with charge-neutral cells rather than the Wigner-Seitz cells.
NASA Astrophysics Data System (ADS)
Mourenas, D.; Artemyev, A. V.; Agapitov, O. V.; Krasnoselskikh, V.; Li, W.
2014-12-01
The distribution of trapped energetic electrons inside the Earth's radiation belts is the focus of intense studies aiming at better describing the evolution of the space environment in the presence of various disturbances induced by the solar wind or by an enhanced lightning activity. Such studies are usually performed by means of comparisons with full numerical simulations solving the Fokker-Planck quasi-linear diffusion equation for the particle distribution function. Here we present for the first time approximate but realistic analytical solutions for the electron distribution, which are shown to be in good agreement with exact numerical solutions in situations where resonant scattering of energetic electrons by whistler mode hiss, lightning-generated or chorus waves, is the dominant process. Quiet time distributions are well recovered, as well as the evolution of energized relativistic electron distributions during disturbed geomagnetic conditions. It is further shown that careful comparisons between the analytical solutions and measured distributions may allow to infer important bounce- and drift-averaged wave characteristics (such as wave amplitude). It could also help to improve the global understanding of underlying physical phenomena.
NASA Astrophysics Data System (ADS)
Feng, Yue
Plasma is currently a hot topic and it has many significant applications due to its composition of both positively and negatively charged particles. The energy distribution function is important in plasma science since it characterizes the ability of the plasma to affect chemical reactions, affect physical outcomes, and drive various applications. The Boltzmann Transport Equation is an important kinetic equation that provides an accurate basis for characterizing the distribution function---both in energy and space. This dissertation research proposes a multi-term approximation to solve the Boltzmann Transport Equation by treating the relaxation process using an expansion of the electron distribution function in Legendre polynomials. The elastic and 29 inelastic cross sections for electron collisions with nitrogen molecules (N2) and singly ionized nitrogen molecules ( N+2 ) have been used in this application of the Boltzmann Transport Equation. Different numerical methods have been considered to compare the results. The numerical methods discussed in this thesis are the implicit time-independent method, the time-dependent Euler method, the time-dependent Runge-Kutta method, and finally the implicit time-dependent relaxation method by generating the 4-way grid with a matrix solver. The results show that the implicit time-dependent relaxation method is the most accurate and stable method for obtaining reliable results. The results were observed to match with the published experimental data rather well.
NASA Astrophysics Data System (ADS)
Schindlmayr, Arno
2013-02-01
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated numerically even for very simple systems. In this paper I describe a nontrivial model consisting of two electrons on the surface of a sphere, interacting with the normal long-range Coulomb potential, and show that the GW self-energy, in the absence of self-consistency, can in fact be derived completely analytically in this case. The resulting expression is subsequently used to analyze the convergence of the energy gap between the highest occupied and the lowest unoccupied quasiparticle orbital with respect to the total number of states included in the spectral summations. The asymptotic formula for the truncation error obtained in this way, whose dominant contribution is proportional to the cutoff energy to the power -3/2, may be adapted to extrapolate energy gaps in other systems.
Singh, Kunwar Pal; Arya, Rashmi; Malik, Anil K.
2015-09-14
We have investigated the effect of initial phase on error in electron energy obtained using paraxial approximation to study electron acceleration by a focused laser pulse in vacuum using a three dimensional test-particle simulation code. The error is obtained by comparing the energy of the electron for paraxial approximation and seventh-order correction description of the fields of Gaussian laser. The paraxial approximation predicts wrong laser divergence and wrong electron escape time from the pulse which leads to prediction of higher energy. The error shows strong phase dependence for the electrons lying along the axis of the laser for linearly polarized laser pulse. The relative error may be significant for some specific values of initial phase even at moderate values of laser spot sizes. The error does not show initial phase dependence for a circularly laser pulse.
UAVSAR Active Electronically Scanned Array
NASA Technical Reports Server (NTRS)
Sadowy, Gregory, A.; Chamberlain, Neil F.; Zawadzki, Mark S.; Brown, Kyle M.; Fisher, Charles D.; Figueroa, Harry S.; Hamilton, Gary A.; Jones, Cathleen E.; Vorperian, Vatche; Grando, Maurio B.
2011-01-01
The Uninhabited Airborne Vehicle Synthetic Aperture Radar (UAVSAR) is a pod-based, L-band (1.26 GHz), repeatpass, interferometric, synthetic aperture radar (InSAR) used for Earth science applications. Repeat-pass interferometric radar measurements from an airborne platform require an antenna that can be steered to maintain the same angle with respect to the flight track over a wide range of aircraft yaw angles. In order to be able to collect repeat-pass InSAR data over a wide range of wind conditions, UAVSAR employs an active electronically scanned array (AESA). During data collection, the UAVSAR flight software continuously reads the aircraft attitude state measured by the Embedded GPS/INS system (EGI) and electronically steers the beam so that it remains perpendicular to the flight track throughout the data collection
NASA Astrophysics Data System (ADS)
Galler, Anna; Gunacker, Patrik; Tomczak, Jan; Thunström, Patrik; Held, Karsten
Recently, approaches such as the dynamical vertex approximation (D ΓA) or the dual-fermion method have been developed. These diagrammatic approaches are going beyond dynamical mean field theory (DMFT) by including nonlocal electronic correlations on all length scales as well as the local DMFT correlations. Here we present our efforts to extend the D ΓA methodology to ab-initio materials calculations (ab-initio D ΓA). Our approach is a unifying framework which includes both GW and DMFT-type of diagrams, but also important nonlocal correlations beyond, e.g. nonlocal spin fluctuations. In our multi-band implementation we are using a worm sampling technique within continuous-time quantum Monte Carlo in the hybridization expansion to obtain the DMFT vertex, from which we construct the reducible vertex function using the two particle-hole ladders. As a first application we show results for transition metal oxides. Support by the ERC project AbinitioDGA (306447) is acknowledged.
NASA Astrophysics Data System (ADS)
Armstrong, N. M. R.; Mortimer, K. D.; Kong, T.; Bud'ko, S. L.; Canfield, P. C.; Basov, D. N.; Timusk, T.
2016-04-01
Icosahedral quasicrystals are characterised by the absence of a distinct Drude peak in their low-frequency optical conductivity and the same is true of their crystalline approximants. We have measured the optical conductivity of i-GdCd?, an icosahedral quasicrystal, and two approximants, GdCd? and YCd?. We find that there is a significant difference in the optical properties of these compounds. The approximants have a zero frequency peak, characteristic of a metal, whereas the quasicrystal has a striking minimum. This is the first example where the transport properties of a quasicrystal and its approximant differ in such a fundamental way. Using a generalised Drude model introduced by Mayou, we find that our data are well described by this model. It implies that the quantum diffusion of electron wave packets through the periodic and quasiperiodic lattices is responsible for these dramatic differences: in the approximants, the transport is superdiffusive, whereas the quasicrystals show subdiffusive motion of the electrons.
Serov, Vladislav V.
2011-12-15
We have implemented the paraxial approximation followed by the time-dependent Hartree-Fock method with a frozen core for the single impact ionization of atoms and two-atomic molecules. It reduces the original scattering problem to the solution of a five-dimensional time-dependent Schroedinger equation. Using this method, we calculated the multifold differential cross section of the impact single ionization of the helium atom, the hydrogen molecule, and the nitrogen molecule from the impact of intermediate-energy electrons. Our results for He and H{sub 2} are quite close to the experimental data. Surprisingly, for N{sub 2} the agreement is good for the paraxial approximation combined with first Born approximation but worse for pure paraxial approximation, apparently because of the insufficiency of the frozen-core approximation.
Gosling, J.T.; Bame, S.J.; Feldman, W.C.; Mcomas, D.J.; Phillips, J.L. ); Goldstein, B.E. )
1993-11-05
Enhanced fluxes of suprathermal electrons are commonly observed upstream of corotating forward and reverse shocks in the solar wind at heliocentric distances beyond [approximately]2 AU by the Los Alamos plasma experiment on Ulysses. The average duration of these events, which are most intense immediately upstream from the shocks and which fade with increasing distance from them, is [approximately]2.4 days near 5 AU. These events are caused by the leakage of shock-heated electrons into the upstream region. The upstream regions of these shocks face back toward the SUN along the interplanetary magnetic field, so these leaked electrons commonly counterstream relative to the normal solar wind electron heat flux. The observations suggest that conservation of magnetic moment and scattering typically limit the sunward propagation of these electrons as beams to field-aligned distances of [approximately]15 AU. Although it seems unlikely that these shock-associated events are an important source of counterstreaming events near 1 AU, remnants of the backstreaming beams may contribute importantly to the diffuse solar wind halo electron population there. 13 refs., 3 figs.
NASA Technical Reports Server (NTRS)
Gosling, J. T.; Bame, S. J.; Feldman, W. C.; Mccomas, D. J.; Phillips, J. L.; Goldstein, B. E.
1993-01-01
Enhanced fluxes of suprathermal electrons are commonly observed upstream of corotating forward and reverse shocks in the solar wind at heliocentric distances beyond approximately 2 AU by the Los Alamos plasma experiment on Ulysses. The average duration of these events, which are most intense immediately upstream from the shocks and which fade with increasing distance from them, is approximately 2.4 days near 5 AU. These events are caused by the leakage of shock-heated electrons into the upstream region. The upstream regions of these shocks face back toward the Sun along the interplanetary magnetic field, so these leaked electrons commonly counterstream relative to the normal solar wind electron heat flux. The observations suggest that conservation of magnetic moment and scattering typically limit the sunward propagation of these electrons as beams to field-aligned distances of approximately 15 AU. Although it seems unlikely that these shock-associated events are an important source of counterstreaming events near 1 AU, remnants of the backstreaming beams may contribute importantly to the diffuse solar wind halo electron population there.
UAVSAR Active Electronically-Scanned Array
NASA Technical Reports Server (NTRS)
Sadowy, Gregory; Brown, Kyle; Chamberlain, Neil; Figueroa, Harry; Fisher, Charlie; Grando, Maurio; Hamilton, Gary; Vorperian, Vatche; Zawadzki, Mark
2010-01-01
The Uninhabited Airborne Vehicle Synthetic Aperture Radar (UAVSAR) L-band (1.2-1.3 GHz) repeat pass, interferometric synthetic aperture radar (InSAR) used for Earth science applications. Using complex radar images collected during separate passes on time scales of hours to years, changes in surface topography can be measured. The repeat-pass InSAR technique requires that the radar look angle be approximately the same on successive passes. Due to variations in aircraft attitude between passes, antenna beam steering is required to replicate the radar look angle. This paper describes an active, electronically steered array (AESA) that provides beam steering capability in the antenna azimuth plane. The array contains 24 transmit/receive modules generating 2800 W of radiated power and is capable of pulse-to-pulse beam steering and polarization agility. Designed for high reliability as well as serviceability, all array electronics are contained in single 178cm x 62cm x 12 cm air-cooled panel suitable for operation up 60,000 ft altitude.
NASA Technical Reports Server (NTRS)
Rule, D. W.
1977-01-01
The first Born approximation (FBA) is applied to the calculation of single-electron-loss cross sections for various ions and atoms containing from one to seven electrons. Screened hydrogenic wave functions are used for the states of the electron ejected from the projectile, and Hartree-Fock elastic and incoherent scattering factors are used to describe the target. The effect of the target atom on the scaling of projectile ionization cross sections with respect to the projectile nuclear charge is explored in the case of hydrogenlike ions. Also examined is the scaling of the cross section with respect to the target nuclear charge for electron loss by Fe(25+) in collision with neutral atoms ranging from H to Fe. These results are compared with those of the binary-encounter approximation (BEA) and with the FBA for the case of ionization by completely stripped target ions. Electron-loss cross sections are also calculated for the ions O(i+) (i = 3-7) and N(i+) (i = 0-6) in collision with He targets in the energy range of approximately 0.1 to 100 MeV/nucleon. These results are found to be in excellent agreement with the available data near the peak of the ionization cross section.
J. Adam, Jr.; Franz Gross; Sabine Jeschonnek; Paul Ulmer; J.W. Van Orden
2002-05-01
Using the covariant spectator theory and the transversity formalism, the unpolarized, coincidence cross section for deuteron electrodisintegration, d(e, e'p)n, is studied. The relativistic kinematics are reviewed, and simple theoretical formulae for the relativistic impulse approximation (RIA) are derived and discussed. Numerical predictions for the scattering in the high Q{sup 2} region obtained from the RIA and five other approximations are presented and compared. We concluded that measurements of the unpolarized coincidence cross section and the asymmetry A{sub phi}, to an accuracy that will distinguish between different theoretical models, is feasible over most of the wide kinematic range accessible at Jefferson Lab.
Liu, Fang; Lin, Lin; Vigil-Fowler, Derek; Lischner, Johannes; Kemper, Alexander F.; Sharifzadeh, Sahar; Jornada, Felipe H. da; Deslippe, Jack; Yang, Chao; and others
2015-04-01
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in Green's function first, replaces the numerator of the integrand with a piecewise polynomial approximation, and performs principal value integration on subintervals analytically. We give the error bound of our numerical integration scheme and show by numerical examples that it is more reliable and accurate than the standard quadrature rules such as the composite trapezoidal rule. We also discuss the benefit of using different self energy expressions to perform the numerical convolution at different frequencies.
Chalupský, Jakub Yanai, Takeshi
2013-11-28
The derivation, implementation, and validation of a new approximation to the two-electron spin–orbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spin–orbit, is based on the effective one-electron spin–orbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set is presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their “exact” values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.
NASA Astrophysics Data System (ADS)
Chalupský, Jakub; Yanai, Takeshi
2013-11-01
The derivation, implementation, and validation of a new approximation to the two-electron spin-orbit coupling (SOC) terms is reported. The approximation, referred to as flexible nuclear screening spin-orbit, is based on the effective one-electron spin-orbit operator and accounts for two-electron SOC effects by screening nuclear charges. A highly flexible scheme for the nuclear screening is developed, mainly using parameterization based on ab initio atomic SOC calculations. Tabulated screening parameters are provided for contracted and primitive Gaussian-type basis functions of the ANO-RCC basis set for elements from H to Cm. The strategy for their adaptation to any other Gaussian basis set is presented and validated. A model to correct for the effect of splitting of transition metal d orbitals on their SOC matrix elements is introduced. The method is applied to a representative set of molecules, and compared to exact treatment and other approximative approaches at the same level of relativistic theory. The calculated SOC matrix elements are in very good agreement with their "exact" values; deviation below 1% is observed on average. The presented approximation is considered to be generally applicable, simple to implement, highly efficient, and accurate.
NASA Astrophysics Data System (ADS)
Predota, Milan; Cummings, Peter T.; Chialvo, Ariel A.
The adiabatic nuclear and electronic sampling method (ANES), originally formulated as an efficient Monte Carlo algorithm for systems with fluctuating charges, is applied to the simulation of a polarizable water model with induced dipole moments. Structural, thermodynamic and dipolar properties obtained by ANES and a newer algorithm, the pair approximation for polarization interaction (PAPI), are compared with full iteration. With the best parameters, the inaccuracy of both approximate methods was found to be comparable with the uncertainty of the full iteration. The PAPI method with iteration radius equal to the second minimum of the oxygen-oxygen correlation function is, depending on the convergence tolerance, 10-15 times faster than the full iteration for 256 molecules, and yields very accurate structure and thermodynamics with deviation about 0.3%. When the iteration radius is increased to the cutoff distance, exact results are recovered at the cost of decreased efficiency. The ANES method with small nuclear displacements proved to inefficiently sample the configurational space. Simulations at low electronic temperatures with large nuclear displacements are inaccurate for up to 100 electronic moves, and increasing this number would make the simulations as slow as the full iteration. The most accurate and efficient adiabatic ANES simulations are those with infinite electronic temperature, large nuclear displacements and 1-10 electronic moves. The extra freedom of induced dipoles in the ANES method at high electronic temperatures modifies the observed dipolar properties; however, the question of whether the dielectric constant is also modified needs further consideration.
Two-photon approximation in the theory of electron recombination in hydrogen
Solovyev, D.; Labzowsky, L.
2010-06-15
A rigorous quantum electrodynamics theory of the multiphoton decay of excited states in a hydrogen atom is presented. The ''two-photon'' approximation is formulated which is limited by the one- and two-photon transitions including cascade transitions with two-photon links. This may be helpful for the strict description of the recombination process in a hydrogen atom and, in principle, for the history of hydrogen recombination in the early universe.
Collective motion of two-electron atom in hyperspherical adiabatic approximation
Mohamed, A. S.; Nikitin, S. I.
2015-03-30
This work is devoted to calculate bound states in the two-electron atoms. The separation of variables has carried out in hyper spherical coordinate system (R, θ, α). Assuming collective motion of the electrons, where the hper angle (α∼π/4) and (θ∼π). The separation of the rotational variables leads to system of differential equations with more simple form as compared with non restricted motion. Energy of doubly excited P{sup e} and D{sup 0} states are calculated semi classically by using quantization condition of Bohr -Somerfield. The results compared with previously published data.
Kilcrease, D. P.; Brookes, S.
2013-08-19
The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure formore » the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.« less
Kilcrease, D. P.; Brookes, S.
2013-08-19
The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.
Nisius, D.; Janssens, R.V.F.; Ahmad, I.
1995-08-01
The FMA has proven to be an ideal instrument for the detailed study of the decay of microsecond isomers behind the focal plane following mass selection. In reactions leading to the population of nuclei with isomeric lifetimes longer than their flight time through the device, decay gamma rays and conversion electrons can be detected in an environment free from the backgrounds of prompt radiation and delta electrons. This was a very successful technique to study proton (h{sub 11/2}){sup n} seniority isomers in nuclei with Z > 64 and N {approximately} 82. Since isomeric decay gamma rays are emitted isotropically, conversion electrons are essential for the assignment of multipolarities in these nuclei. Furthermore, the low-energy transitions that depopulate isomeric states are typically highly converted and can escape gamma-ray detection, but they can be identified by their conversion electrons.
Lagrangian approach to the semirelativistic electron dynamics in the mean-field approximation
NASA Astrophysics Data System (ADS)
Dixit, Anant; Hinschberger, Yannick; Zamanian, Jens; Manfredi, Giovanni; Hervieux, Paul-Antoine
2013-09-01
We derive a mean-field model that is based on a two-component Pauli-like equation and incorporates quantum, spin, and relativistic effects up to second order in 1/c. Using a Lagrangian approach, we obtain the self-consistent charge and current densities that act as sources in the Maxwell equations. A physical interpretation is provided for the second-order corrections to the sources. The Maxwell equations are also expanded to the same order. The resulting self-consistent model constitutes a suitable semirelativistic approximation to the full Dirac-Maxwell equations.
NASA Astrophysics Data System (ADS)
Gráf, Lukáš; Čížek, Martin
2014-09-01
A two dimensional model for the electron interaction with molecular vibrations in molecular junctions is proposed. Alternatively the model can be applied to tunneling through a cylindrical nano-structure. The transmission function is calculated accurately numerically. The exact results are then compared with various approximations: (1) completely frozen vibrations for very light molecule, (2) Chase approximation for very heavy molecule, and (3) discrete-state-in-continuum model in resonant regime. The validity of these approximations is discussed in terms of the characteristic time-scales and coupling strengths. The excitation of the vibrational degree of freedom and the emergence of prominent threshold structures in the strong coupling regime are discussed in more details.
Dynamic screening of an ion in a degenerate electron gas within the second-order Born approximation
NASA Astrophysics Data System (ADS)
Nersisyan, Hrachya B.; Fernández-Varea, José M.; Arista, Néstor R.
2015-07-01
The dynamic Friedel sum rule (FSR) is derived within the second-order Born (B2) approximation for an ion that moves in a fully degenerate electron gas and for an arbitrary spherically-symmetric electron-ion interaction potential. This results in an implicit equation for the dynamic B2 screening parameter which depends on the ion atomic number Z1 unlike the first-order Born (B1) dynamic screening parameter reported earlier by some authors. Furthermore, for typical metallic densities our analytical results for the Yukawa and hydrogenic potentials are compared, for both positive and negative ions, to the exact screening parameters calculated self-consistently by imposing the exact dynamic FSR requirement to the scattering phase shifts. The B1 and B2 screening parameters agree excellently with the exact values at large velocities, while at moderate and low velocities the B1 approximation deviates from the exact solution whereas the B2 approximation still remains close to it. In addition, a Padé approximant to the Born series yields a further improvement of the perturbative approach, showing an excellent agreement on the whole velocity range in the case of antiprotons.
Electron-deuteron scattering in the equal-time formalism: beyond the impulse approximation
D.R. Phillips; Stephen Wallace; N.K. Devine
2004-11-01
Using a three-dimensional formalism that includes relativistic kinematics, the effects of negative-energy states, approximate boosts of the two-body system, and current conservation, we calculate the electromagnetic form factors of the deuteron up to Q{sup 2} of 4 GeV{sup 2}. This is done using a dynamical boost for two-body systems with spin. We first compute form factors in impulse approximation, but then also add an isoscalar meson-exchange current of pion range that involves the gamma-pi contact operator associated with pseudovector pi-N coupling. We also consider effects of the rho-pi-gamma meson-exchange current. The experimentally measured quantities A, B, and t20 are calculated over the kinematic range probed in recent Jefferson Laboratory experiments. The rho-pi-gamma meson-exchange current provides significant strength in A at large Q{sup 2} and the gamma-pi contact-term exchange current shifts t20, providing good agreement with the JLab data. Relativistic effects and the gamma-pi meson-exchange current do not provide an explanation of the B observable, but the rho-pi-gamma current could help to provide agreement if a nonstandard value is used for the tensor rho-N coupling that enters this contribution.
Spencer, James S; Thom, Alex J W
2016-02-28
We describe further details of the stochastic coupled cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in full configuration interaction quantum Monte Carlo. We describe an initiator modification to stochastic coupled cluster theory and show that initiator calculations can at times be extrapolated to the unbiased limit. We apply this method to the 3D 14-electron uniform electron gas and present complete basis set limit values of the coupled cluster singles and doubles (CCSD) and previously unattainable coupled cluster singles and doubles with perturbative triples (CCSDT) correlation energies for up to r(s) = 2, showing a requirement to include triple excitations to accurately calculate energies at high densities. PMID:26931682
NASA Astrophysics Data System (ADS)
Korotin, M. A.; Pchelkina, Z. V.; Skorikov, N. A.; Efremov, A. V.; Anisimov, V. I.
2016-07-01
Based on the coherent potential approximation, the method of calculating the electronic structure of nonstoichiometric and hyperstoichiometric compounds with strong electron correlations and spin-orbit coupling has been developed. This method can be used to study both substitutional and interstitial impurities, which is demonstrated based on the example of the hyperstoichiometric UO2.12 compound. The influence of the coherent potential on the electronic structure of compounds has been shown for the nonstoichiometric UO1.87 containing vacancies in the oxygen sublattice as substitutional impurities, for stoichiometric UO2 containing vacancies in the oxygen sublattice and oxygen as an interstitial impurity, and for hyperstoichiometric UO2.12 with excess oxygen also as interstitial impurity. In the model of the uniform distribution of impurities, which forms the basis of the coherent potential approximation, the energy spectrum of UO2.12 has a metal-like character.
Electron-Phonon Coupling and Energy Flow in a Simple Metal beyond the Two-Temperature Approximation
NASA Astrophysics Data System (ADS)
Waldecker, Lutz; Bertoni, Roman; Ernstorfer, Ralph; Vorberger, Jan
2016-04-01
The electron-phonon coupling and the corresponding energy exchange are investigated experimentally and by ab initio theory in nonequilibrium states of the free-electron metal aluminium. The temporal evolution of the atomic mean-squared displacement in laser-excited thin freestanding films is monitored by femtosecond electron diffraction. The electron-phonon coupling strength is obtained for a range of electronic and lattice temperatures from density functional theory molecular dynamics simulations. The electron-phonon coupling parameter extracted from the experimental data in the framework of a two-temperature model (TTM) deviates significantly from the ab initio values. We introduce a nonthermal lattice model (NLM) for describing nonthermal phonon distributions as a sum of thermal distributions of the three phonon branches. The contributions of individual phonon branches to the electron-phonon coupling are considered independently and found to be dominated by longitudinal acoustic phonons. Using all material parameters from first-principles calculations except the phonon-phonon coupling strength, the prediction of the energy transfer from electrons to phonons by the NLM is in excellent agreement with time-resolved diffraction data. Our results suggest that the TTM is insufficient for describing the microscopic energy flow even for simple metals like aluminium and that the determination of the electron-phonon coupling constant from time-resolved experiments by means of the TTM leads to incorrect values. In contrast, the NLM describing transient phonon populations by three parameters appears to be a sufficient model for quantitatively describing electron-lattice equilibration in aluminium. We discuss the general applicability of the NLM and provide a criterion for the suitability of the two-temperature approximation for other metals.
NASA Astrophysics Data System (ADS)
Kalenkov, Mikhail S.; Zaikin, Andrei D.
2015-07-01
We extend the quasiclassical formalism for diffusive superconductors by deriving anisotropic (gradient) corrections to the Usadel equation. We demonstrate that in a number of physical situations such corrections may play a crucial role, being responsible for the effects which cannot be recovered within the standard Usadel approximation. One of them is the so-called photoelectric effect in superconductors and superconducting-normal (SN) hybrid structures. Provided a superconducting part of the system is irradiated by an external ac electromagnetic field, the charge imbalance develops and a nonvanishing dc voltage is induced across the SN interface. In the presence of magnetic impurities in a superconductor the magnitude of this effect becomes large and can easily be detected in modern experiments.
NASA Astrophysics Data System (ADS)
Hahn, Torsten; Liebing, Simon; Kortus, Jens; Pederson, Mark
The correction of the self-interaction error that is inherent to all standard density functional theory (DFT) calculations is an object of increasing interest. We present our results on the application of the recently developed Fermi-orbital based approach for the self-interaction correction (FO-SIC) to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. Our focus lies on the direct estimation of the ionization potential from orbital eigenvalues and on the ordering of electronic levels in metal-organic molecules. Further, we show that the Fermi orbital positions in structurally similar molecules appear to be transferable. Support by DFG FOR1154 is greatly acknowledged.
NASA Astrophysics Data System (ADS)
Sandalov, I.; Lundin, U.; Eriksson, O.
The diagrammatic strong-coupling perturbation theory (SCPT) for correlated electron systems is developed for intersite Coulomb interaction and for a nonorthogonal basis set. The construction is based on iterations of exact closed equations for many-electron Green functions (GFs) for Hubbard operators in terms of functional derivatives with respect to external sources. The graphs, which do not contain the contributions from the fluctuations of the local population numbers of the ion states, play a special role: a one-to-one correspondence is found between the subset of such graphs for the many-electron GFs and the complete set of Feynman graphs of weak-coupling perturbation theory (WCPT) for single-electron GFs. This fact is used for formulation of the approximation of renormalized Fermions (ARF) in which the many-electron quasi-particles behave analogously to normal Fermions. Then, by analyzing: (a) Sham's equation, which connects the self-energy and the exchange-correlation potential in density functional theory (DFT); and (b) the Galitskii and Migdal expressions for the total energy, written within WCPT and within ARF SCPT, a way we suggest a method to improve the description of the systems with correlated electrons within the local density approximation (LDA) to DFT. The formulation, in terms of renormalized Fermions LDA (RF LDA), is obtained by introducing the spectral weights of the many-electron GFs into the definitions of the charge density, the overlap matrices, effective mixing and hopping matrix elements, into existing electronic structure codes, whereas the weights themselves have to be found from an additional set of equations. Compared with LDA+U and self-interaction correction (SIC) methods, RF LDA has the advantage of taking into account the transfer of spectral weights, and, when formulated in terms of GFs, also allows for consideration of excitations and nonzero temperature. Going beyond the ARF SCPT, as well as RF LDA, and taking into account the
Wasilewski, J.; Staemmler, V.; Koch, S.
1988-08-01
Extensive ab initio calculations at coupled-electron-pair approximation and multireference configuration interaction levels have been performed for the two lowest states X /sup 2/..sigma../sup +/ and A/sup 2/Pi of HeNe/sup +/. Spin-orbit coupling has been included on a semiempirical basis in order to account for the strong mixing between the X /sup 2/..sigma../sub 1/2//sup +/ and A/sub 2//sup 2/Pi/sub 1/2/ components, which influences the properties of both these states in the experimentally observed region at large internuclear distances.
NASA Astrophysics Data System (ADS)
Kellö, Vladimir; Sadlej, Andrzej J.; Hess, Bernd A.
1996-08-01
Relativistic effects and electron correlation effects on the dipole moments of the coinage metal hydrides are investigated and compared employing one-component (scalar) relativistic approximations based on the mass-velocity and Darwin operator and, alternatively, the Douglas-Kroll-transformed spin-averaged no-pair Hamiltonian. The former of the two operators is found to perform quite accurately for CuH and AgH. For AuH the limits of the Pauli approximation seem to be reached, as can be inferred from a comparison with the values obtained within the spin-averaged Douglas-Kroll no-pair formalism. The coupled cluster calculations in the Douglas-Kroll no-pair approximation for relativistic effects establish the dipole moment values of the coinage metal hydrides as equal to 1.05 a.u. for CuH, 1.14 a.u. for AgH and 0.52 for AuH. The corresponding non-relativistic results are 1.14 a.u., 1.36 a.u., and 1.22 a.u., respectively. Some formal problems arising in applications of the Douglas-Kroll no-pair approximation are discussed. It is shown that the Hellmann-Feynman theorem leads to a rather complicated form of the first-order energy change due to external perturbation. The usual expectation value formula is, however, valid through terms proportional to 1/c4 and can be used in most applications. The invariance property with respect to a shift in the external potential is addressed for the Douglas-Kroll no-pair approximation in a finite basis set.
NASA Astrophysics Data System (ADS)
Korona, Tatiana
2012-02-01
A possibility to calculate electron affinities (EAs) by a software devised for electron excitations is exploited to examine the accuracy of a partly local EA-EOM-CCSD method. In the proposed approach local approximations are applied to the ground-state coupled cluster wave function, while the EAs themselves are obtained in a full configurational space. The results of a numerical test for 14 molecules show that already with standard local settings the method reproduces the nonlocal EAs with the average error of 0.009 eV. Since the EA-EOM step of the calculation requires less computational resources than the computation of the CCSD ground state, the proposed hybrid approach can become a valuable tool for obtaining the EAs for molecules, which are too large for a canonical CCSD calculation, but still small enough for the EA-EOM step to be performed in a nonlocal way.
NASA Technical Reports Server (NTRS)
Bickers, N. E.; Scalapino, D. J.; White, S. R.
1989-01-01
A semianalytical approach is described for strongly correlated electronic systems which satisfies microscopic conservation laws, treats strong frequency and momentum dependences, and provides information on both static and dynamic properties. This approach may be used to treat large systems and temperatures lower than those currently accessible to finite-temperature quantum Monte Carlo techniques. Examples of such systems include heavy-electron compounds, organic Bechegaard salts, bis-(ethylenedithiolo)-TTF superconductors, and the oxide superconductors. The technique is based on the derivation and self-consistent solution of infinite-order conserving approximations. The technique is used to derive a low-temperature phase diagram and dynamic correlation functions for the two-dimensional Hubbard lattice model.
Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa
2014-12-01
The crystal structure of the novel Al77Rh15Ru8 phase (which is an approximant of decagonal quasicrystals) was determined using modern direct methods (MDM) applied to automated electron diffraction tomography (ADT) data. The Al77Rh15Ru8 E-phase is orthorhombic [Pbma, a = 23.40 (5), b = 16.20 (4) and c = 20.00 (5) Å] and has one of the most complicated intermetallic structures solved solely by electron diffraction methods. Its structural model consists of 78 unique atomic positions in the unit cell (19 Rh/Ru and 59 Al). Precession electron diffraction (PED) patterns and high-resolution electron microscopy (HRTEM) images were used for the validation of the proposed atomic model. The structure of the E-phase is described using hierarchical packing of polyhedra and a single type of tiling in the form of a parallelogram. Based on this description, the structure of the E-phase is compared with that of the ε6-phase formed in Al-Rh-Ru at close compositions. PMID:25449623
NASA Astrophysics Data System (ADS)
Cassam-Chenaï, Patrick; Suo, Bingbing; Liu, Wenjian
2015-07-01
We introduce the electron-nucleus mean-field configuration-interaction (EN-MFCI) approach. It consists in building an effective Hamiltonian for the electrons taking into account a mean field due to the nuclear motion and, conversely, in building an effective Hamiltonian for the nuclear motion taking into account a mean field due to the electrons. The eigenvalue problems of these Hamiltonians are solved in basis sets giving partial eigensolutions for the active degrees of freedom (DOF's), that is to say, either for the electrons or for nuclear motion. The process can be iterated or electron and nuclear motion DOF's can be contracted in a CI calculation. In the EN-MFCI reduction of the molecular Schrödinger equation to an electronic and a nuclear problem, the electronic wave functions do not depend parametrically upon nuclear coordinates. So, it is different from traditional adiabatic methods. Furthermore, when contracting electronic and nuclear functions, a direct product basis set is built in contrast with methods which treat electrons and nuclei on the same footing, but where electron-nucleus explicitly correlated coordinates are used. Also, the EN-MFCI approach can make use of the partition of molecular DOF's into translational, rotational, and internal DOF's. As a result, there is no need to eliminate translations and rotations from the calculation, and the convergence of vibrational levels is facilitated by the use of appropriate internal coordinates. The method is illustrated on diatomic molecules.
Production of radioisotopes by direct electron activation.
Weeks, K J; O'Shea, P G
1998-04-01
High-energy electrons bombarded on materials can induce radioactivity by either directly knocking out neutrons or by first converting a fraction of the electron kinetic energy into electromagnetic energy, with subsequent neutron emission induced by the photons produced. The purpose of this paper was to develop a calculation method for estimating neutron emission and radionuclide production by high-energy (15-25 MeV) electrons directly interacting with a nucleus. The reaction (e,n) is considered using the method of virtual photons. The cross section for electron bombardment of lead, tantalum, rhenium, and tungsten targets is calculated. The electron cross sections are roughly 100 times less than the corresponding photon cross sections. The cross section increases monotonically with incident energy. A traveling wave linear accelerator was used for a qualitative test of the magnitude and energy dependence of the calculated cross sections. Tantalum was bombarded with electrons and the resultant emission of neutrons was inferred from the induced activation of 180Ta. The energy dependence and magnitude of the calculated electron cross sections agree with experiment within experimental uncertainties. It is concluded that accurate estimates of electron activation via the direct process is possible. PMID:9571615
NASA Astrophysics Data System (ADS)
Pederson, Mark R.; Heaton, Richard A.; Harrison, Joseph G.
1989-01-01
The uniform-density electron gas is studied within the framework of the Wannier-function (WF) formulation of the self-interaction-corrected local-spin-density approximation (SIC-LSD). While the results of the present work follow rigorously from a variational formulation, they may also be qualitatively understood in terms of the local-bonding-site concept introduced by Mott in his theory of the metal-insulator transition. SIC-LSD admits metallic-state solutions at ordinary electron densities just as in traditional LSD theory. The result of introducing SIC to the metallic state is an overall downward shift of the LSD eigenvalues. This shift is largest for states near k=0 and vanishes for states near the Fermi energy ɛF. As such, the orbital energies at ɛF are found to be in exact agreement with both the exchange-only version of LSD and Hartree-Fock (HF). Beyond metallic-state solutions, this formulation of SIC-LSD also admits insulator solutions at very low electron densities and may thus have important application to the problem of Wigner crystallization.
NASA Astrophysics Data System (ADS)
Bensadiq, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.
2016-09-01
Using the density functional theory, the electronic structure; density of states, band structure and exchange couplings of Tb Ni4 Si compound have been investigated. Magnetic and magnetocaloric properties of this material have been studied using Monte Carlo Simulation (MCS) and Mean Field Approximation (MFA) within a three dimensional Ising model. We calculated the isothermal magnetic entropy change, adiabatic temperature change and relative cooling power (RCP) for different external magnetic field and temperature. The highest obtained isothermal magnetic entropy change is of -14.52 J kg-1 K-1 for a magnetic field of H=4 T. The adiabatic temperature reaches a maximum value equal to 3.7 K and the RCP maximum value is found to be 125.12 J kg-1 for a field magnetic of 14 T.
Electricity/Electronics Systems. Laboratory Activities.
ERIC Educational Resources Information Center
Sutherland, Barbara, Ed.
This electricity/electronics guide provides teachers with learning activities for secondary students. Introductory materials include an instructional planning outline and worksheet, an outline of essential elements, a list of objectives, a course description, and a content outline. The guide contains 35 modules on the following topics: electrical…
NASA Astrophysics Data System (ADS)
Kurzweil, Yair; Head-Gordon, Martin
2009-07-01
We develop a method that can constrain any local exchange-correlation potential to preserve basic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals a constraint-preserving potential which is closest to the given exchange-correlation potential. The method is applicable to both the time-dependent (TD) and independent cases. The exact conditions that are enforced for the time-independent case are Galilean covariance, zero net force and torque, and Levy-Perdew virial theorem. For the time-dependent case we enforce translational covariance, zero net force, Levy-Perdew virial theorem, and energy balance. We test our method on the exchange (only) Krieger-Li-Iafrate (xKLI) approximate-optimized effective potential for both cases. For the time-independent case, we calculated the ground state properties of some hydrogen chains and small sodium clusters for some constrained xKLI potentials and Hartree-Fock (HF) exchange. The results (total energy, Kohn-Sham eigenvalues, polarizability, and hyperpolarizability) indicate that enforcing the exact conditions is not important for these cases. On the other hand, in the time-dependent case, constraining both energy balance and zero net force yields improved results relative to TDHF calculations. We explored the electron dynamics in small sodium clusters driven by cw laser pulses. For each laser pulse we compared calculations from TD constrained xKLI, TD partially constrained xKLI, and TDHF. We found that electron dynamics such as electron ionization and moment of inertia dynamics for the constrained xKLI are most similar to the TDHF results. Also, energy conservation is better by at least one order of magnitude with respect to the unconstrained xKLI. We also discuss the problems that arise in satisfying constraints in the TD case with a non-cw driving force.
Kurzweil, Yair; Head-Gordon, Martin
2009-07-15
We develop a method that can constrain any local exchange-correlation potential to preserve basic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals a constraint-preserving potential which is closest to the given exchange-correlation potential. The method is applicable to both the time-dependent (TD) and independent cases. The exact conditions that are enforced for the time-independent case are Galilean covariance, zero net force and torque, and Levy-Perdew virial theorem. For the time-dependent case we enforce translational covariance, zero net force, Levy-Perdew virial theorem, and energy balance. We test our method on the exchange (only) Krieger-Li-Iafrate (xKLI) approximate-optimized effective potential for both cases. For the time-independent case, we calculated the ground state properties of some hydrogen chains and small sodium clusters for some constrained xKLI potentials and Hartree-Fock (HF) exchange. The results (total energy, Kohn-Sham eigenvalues, polarizability, and hyperpolarizability) indicate that enforcing the exact conditions is not important for these cases. On the other hand, in the time-dependent case, constraining both energy balance and zero net force yields improved results relative to TDHF calculations. We explored the electron dynamics in small sodium clusters driven by cw laser pulses. For each laser pulse we compared calculations from TD constrained xKLI, TD partially constrained xKLI, and TDHF. We found that electron dynamics such as electron ionization and moment of inertia dynamics for the constrained xKLI are most similar to the TDHF results. Also, energy conservation is better by at least one order of magnitude with respect to the unconstrained xKLI. We also discuss the problems that arise in satisfying constraints in the TD case with a non-cw driving force.
NASA Astrophysics Data System (ADS)
Martin-Samos, Layla; Bussi, Giovanni
2009-08-01
We present here SaX (Self-energies and eXcitations), a plane-waves package aimed at electronic-structure and optical-properties calculations in the GW framework, namely using the GW approximation for quasi-particle properties and the Bethe-Salpeter equation for the excitonic effects. The code is mostly written in FORTRAN90 in a modern style, with extensive use of data abstraction (i.e. objects). SaX employs state of the art techniques and can treat large systems. The package is released with an open source license and can be also download from http://www.sax-project.org/. Program summaryProgram title: SaX (Self-energies and eXcitations) Catalogue identifier: AEDF_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 779 771 No. of bytes in distributed program, including test data, etc.: 4 894 755 Distribution format: tar.gz Programming language: FORTRAN, plus some C utilities Computer: Linux PC, Linux clusters, IBM-SP5 Operating system: Linux, Aix Has the code been vectorised or parallelized?: Yes RAM: depending on the system complexity Classification: 7.3 External routines: Message-Passing Interface (MPI) to perform parallel computations. ESPRESSO ( http://www.quantum-espresso.org) Nature of problem: SaX is designed to calculate the electronic band-structure of semiconductors, including quasi-particle effects and optical properties including excitonic effects. Solution method: The electronic band-structure is calculated using the GW approximation for the self-energy operator. The optical properties are calculated solving the Bethe-Salpeter equation in the GW approximation. The wavefunctions are expanded on a plane-waves basis set, using norm-conserving pseudopotentials. Restrictions: Many objects are non-local matrix represented in plane wave basis
Matakatsu, Hitoshi; Blair, Seth S
2008-09-23
Signaling via the large protocadherin Fat (Ft), regulated in part by its binding partner Dachsous (Ds) and the Golgi-resident kinase Four-jointed (Fj), is required for a variety of developmental functions in Drosophila. Ft and, to a lesser extent, Ds suppress overgrowth of the imaginal discs from which appendages develop and regulate the Hippo pathway [1-5] (reviewed in [6]). Ft, Ds, and Fj are also required for normal planar cell polarity (PCP) in the wing, abdomen, and eye and for the normal patterning of appendages, including the spacing of crossveins in the wing and the segmentation of the leg tarsus (reviewed in [7-9]). Ft signaling was recently shown to be negatively regulated by the atypical myosin Dachs [10, 11]. We identify here an additional negative regulator of Ft signaling in growth control, PCP, and appendage patterning, the Approximated (App) protein. We show that App encodes a member of the DHHC family, responsible for the palmitoylation of selected cytoplasmic proteins, and provide evidence that App acts by controlling the normal subcellular localization and activity of Dachs. PMID:18804377
Bannwarth, Christoph; Grimme, Stefan
2015-04-16
We show that the electronic circular dichroism (ECD) of delocalized π-systems represents a worst-case scenario for Tamm-Dancoff approximated (TDA) linear response methods. We mainly consider density functional theory (TDA-DFT) variants together with range-separated hybrids, but the conclusions also apply for other functionals as well as the configuration interaction singles (CIS) approaches. We study the effect of the TDA for the computation of ECD spectra in some prototypical extended π-systems. The C76 fullerene, a chiral carbon nanotube fragment, and [11]helicene serve as model systems for inherently chiral, π-chromophores. Solving the full linear response problem is inevitable in order to obtain accurate ECD spectra for these systems. For the C76 fullerene and the nanotube fragment, TDA and CIS approximated methods yield spectra in the origin-independent velocity gauge formalism of incorrect sign which would lead to the assignment of the opposite (wrong) absolute configuration. As a counterexample, we study the ECD of an α-helix polypeptide chain. Here, the lowest-energy transitions are dominated by localized excitations within the individual peptide units, and TDA methods perform satisfactorily. The results may have far-reaching implications for simple semiempirical methods which often employ TDA and CIS for huge molecules. Our recently presented simplified time-dependent DFT approach proves to be an excellent low-cost linear response method which together with range-separated density functionals like ωB97X-D3 produces ECD spectra in very good agreement with experiment. PMID:25798823
NASA Technical Reports Server (NTRS)
Desantis, A.
1994-01-01
In this paper the approximation problem for a class of optimal compensators for flexible structures is considered. The particular case of a simply supported truss with an offset antenna is dealt with. The nonrational positive real optimal compensator transfer function is determined, and it is proposed that an approximation scheme based on a continued fraction expansion method be used. Comparison with the more popular modal expansion technique is performed in terms of stability margin and parameters sensitivity of the relative approximated closed loop transfer functions.
Liu, Jie; Liang, WanZhen
2011-07-01
We present the analytical expression and computer implementation for the second-order energy derivatives of the electronic excited state with respect to the nuclear coordinates in the time-dependent density functional theory (TDDFT) with Gaussian atomic orbital basis sets. Here, the Tamm-Dancoff approximation to the full TDDFT is adopted, and therefore the formulation process of TDDFT excited-state Hessian is similar to that of configuration interaction singles (CIS) Hessian. However, due to the replacement of the Hartree-Fock exchange integrals in CIS with the exchange-correlation kernels in TDDFT, many quantitative changes in the derived equations are arisen. The replacement also causes additional technical difficulties associated with the calculation of a large number of multiple-order functional derivatives with respect to the density variables and the nuclear coordinates. Numerical tests on a set of test molecules are performed. The simulated excited-state vibrational frequencies by the analytical Hessian approach are compared with those computed by CIS and the finite-difference method. It is found that the analytical Hessian method is superior to the finite-difference method in terms of the computational accuracy and efficiency. The numerical differentiation can be difficult due to root flipping for excited states that are close in energy. TDDFT yields more exact excited-state vibrational frequencies than CIS, which usually overestimates the values. PMID:21744894
NASA Astrophysics Data System (ADS)
Neese, Frank; Wennmohs, Frank; Hansen, Andreas
2009-03-01
Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Møller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol-1. Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500
Gain-Scheduled Approximations to H-Infinity Controllers for the F/A-18 Active Aeroelastic Wing
NASA Technical Reports Server (NTRS)
Lind, Rick
1999-01-01
The Active Aeroelastic Wing will demonstrate technologies related to aeroservoelastic effects such as wing twist and load minimization. This paper presents a control design based on H-infinity synthesis that simultaneously considers the multiple objectives associated with handling qualities, actuator limitations, and loads. The controller is realized as a filter and gain set approximation to a state-space H-infinity controller. This approximation allows scheduling of the controller over a flight envelope.
NASA Technical Reports Server (NTRS)
Shevade, A. V.; Ryan, M. A.; Homer, M. L.; Jewell, A. D.; Zhou, H.; Manatt, K.; Kisor, A. K.
2005-01-01
We report a Quantitative Structure-Activity Relationships (QSAR) study using Genetic Function Approximations (GFA) to describe the polymer-carbon composite sensor activities in the JPL Electronic Nose, when exposed to chemical vapors at parts-per-million concentration levels.
Active pixel sensor array with electronic shuttering
NASA Technical Reports Server (NTRS)
Fossum, Eric R. (Inventor)
2002-01-01
An active pixel cell includes electronic shuttering capability. The cell can be shuttered to prevent additional charge accumulation. One mode transfers the current charge to a storage node that is blocked against accumulation of optical radiation. The charge is sampled from a floating node. Since the charge is stored, the node can be sampled at the beginning and the end of every cycle. Another aspect allows charge to spill out of the well whenever the charge amount gets higher than some amount, thereby providing anti blooming.
Gudmundsson, V.; Palsson, G. )
1994-05-15
We investigate the static nonlinear screening of a single point charge (Coulombic impurity) by a two-dimensional electron gas (2DEG) in a strong perpendicular magnetic field at low temperature. The electron-electron interactions are treated in the Hartree-Fock approximation (HFA). The results are compared to earlier results for Hartree interacting electrons showing quite different screening properties due to the enhancement of the spin splitting of the Landau levels within the HFA. The possibility of different occupation of the spin levels of the impurity and the surrounding 2DEG is discussed in light of experiments.
NASA Astrophysics Data System (ADS)
Chatterjee, Koushik; Pastorczak, Ewa; Jawulski, Konrad; Pernal, Katarzyna
2016-06-01
A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples of systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.
ERIC Educational Resources Information Center
Wetsel, Grover C., Jr.
1978-01-01
Calculates the energy-band structure of noninteracting electrons in a one-dimensional crystal using exact and approximate methods for a rectangular-well atomic potential. A comparison of the two solutions as a function of potential-well depth and ratio of lattice spacing to well width is presented. (Author/GA)
NASA Technical Reports Server (NTRS)
Gonzalez, W. D.; Pinto, O., Jr.; Mendes, O., Jr.; Mozer, F. S.
1986-01-01
Large plasmaspheric electric fields at L is approximately 2 measured by the S3-3 satellite during strong geomagnetic activity are reported. Since these measurements have amplitudes comparable to those of the local corotation electric field, during such events the plasmasphere is expected to get strongly altered event at such low L-values. Furthermore, those measurements could contribute to the understanding of the physics of the convection/electric field penetration to the low latitude plasmaphere as well as the disturbed dynamo, during strong geomagnetic activity. For this purpose, critical parameters related to geomagnetic activity are also presented for the reported electric field events.
NASA Technical Reports Server (NTRS)
Cattell, C.; Dombeck, J.; Preiwisch, A.; Thaller, S.; Vo, P.; Wilson, L. B., III; Wygant, J.; Mende, S. B.; Frey, H. U.; Ilie, R.; Lu, G.
2011-01-01
During an interval when the interplanetary magnetic field was large and primarily duskward and southward, a stable region of auroral emission was observed on 17 August 2001 by IMAGE at 16 magnetic local time, poleward of the main aurora, for 1 h, from before the onset of a large substorm through the recovery phase. In a region where ions showed the energy dispersion expected for the cusp, strong field \\aligned currents and Poynting flux were observed by Polar (at 1.8 RE in the Southern Hemisphere) as it transited field lines mapping to the auroral spot in the Northern Hemisphere. The data are consistent with the hypothesis that the long \\lasting electron auroral spot maps to the magnetopause region where reconnection was occurring. Under the assumption of conjugacy between the Northern and Southern hemispheres on these field lines, the Polar data suggest that the electrons on these field lines were accelerated by Alfven waves and/or a quasi \\static electric field, primarily at altitudes below a few RE since the in situ Poynting flux (mapped to 100 km) is comparable to the energy flux of the emission while the mapped in situ electron energy flux is much smaller. This event provides the first example of an emission due to electrons accelerated at low altitudes at the foot point of a region of quasi \\steady dayside reconnection. Cluster data in the magnetotail indicate that the Poynting flux from the reconnection region during this substorm is large enough to account for the observed nightside aurora.
Sato, Shunsuke A; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro
2015-12-14
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases. PMID:26671367
NASA Astrophysics Data System (ADS)
Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro
2015-12-01
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro
2015-12-14
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
NASA Astrophysics Data System (ADS)
Boettger, J. C.
2000-09-01
A simple approximation is developed for the two-electron spin-orbit coupling terms generated by the Douglas-Kroll-Hess transformation, in the context of density-functional theory (DFT). For the special case of an isolated atom, the two-electron spin-orbit matrix element for each pair of basis functions of type l is replaced with the spin-orbit matrix element for a point charge -Q(l) placed at the origin; where Q(l)=0,2,10,28,... . Application of this screened-nuclear-spin-orbit (SNSO) approximation to linear combination of Gaussian-type orbital (LCGTO) DFT calculations on Ce, Ta, and Pu atoms yields spin-orbit splittings that agree with results from a numerical solution of the Dirac-Kohn-Sham equations to within about 6%. This is a marked improvement over the nuclear-only spin-orbit approximation, which systematically overestimates spin-orbit splittings; in some cases by as much as 100%. Crystalline LCGTO DFT calculations on the fcc phases of the light-actinide metals Th-->Pu, using a multiatom generalization of the SNSO approximation, yield atomic volumes that are in excellent agreement with results from full-potential linear-augmented-plane-wave calculations.
Mizutani, U; Inukai, M; Sato, H; Zijlstra, E S; Lin, Q
2014-05-16
There are three key electronic parameters in elucidating the physics behind the Hume–Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1–2/1–2/1 (N = 680) and 1/1–1/1–1/1 (N = 160–162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1–2/1–2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1–1/1–1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10–2.15 and 1.70–1.80 rules, respectively.
NASA Astrophysics Data System (ADS)
Weber, F.; Distl, H.
2015-11-01
This paper derives an approximate collocated control solution for the mitigation of multi-mode cable vibration by semi-active damping with negative stiffness based on the control force characteristics of clipped linear quadratic regulator (LQR). The control parameters are derived from optimal modal viscous damping and corrected in order to guarantee that both the equivalent viscous damping coefficient and the equivalent stiffness coefficient of the semi-active cable damper force are equal to their desired counterparts. The collocated control solution with corrected control parameters is numerically validated by free decay tests of the first four cable modes and combinations of these modes. The results of the single-harmonic tests demonstrate that the novel approach yields 1.86 times more cable damping than optimal modal viscous damping and 1.87 to 2.33 times more damping compared to a passive oil damper whose viscous damper coefficient is optimally tuned to the targeted mode range of the first four modes. The improvement in case of the multi-harmonic vibration tests, i.e. when modes 1 and 3 and modes 2 and 4 are vibrating at the same time, is between 1.55 and 3.81. The results also show that these improvements are obtained almost independent of the cable anti-node amplitude. Thus, the proposed approximate real-time applicable collocated semi-active control solution which can be realized by magnetorheological dampers represents a promising tool for the efficient mitigation of stay cable vibrations.
Activities of the Research Laboratory of Electronics
NASA Astrophysics Data System (ADS)
Allen, Jonathan; Kleppner, Daniel
1991-08-01
This progress report contains both a statement of research objectives and a summary of research efforts for research projects listed. Partial contents include: (1) submicron structures technology and research; (2) microstructural evolution in thin films of electronic materials; (3) focused ion beam fabrication; (4) chemical reaction dynamics at surfaces; (5) measurement of electron-phonon interactions through large-amplitude phonon excitation; (6) chemical beam epitaxy of compound semiconductors; (7) high-frequency InAlAs/InGaAs metal-insulator-doped semiconductor field-effect transistors for telecommunications; (8) novel superconducting tunneling structures; (9) optics and quantum electronics; (10) superconducting electronic devices; (11) synchrotron X ray studies of surface disordering; (12) semiconductor surface studies; (13) single electron transistors; (14) quantum optics and photonics; (15) plasma dynamics; (16) electromagnetic wave theory and applications; (17) radio astronomy; (18) digital signal processing; (19) speech processing; (20) custom integrated circuits; (21) speech communication; (22) sensory communications; (23) signal transmission in the auditory system; and (24) linguistics.
Active Pixel Sensors for electron microscopy
NASA Astrophysics Data System (ADS)
Denes, P.; Bussat, J.-M.; Lee, Z.; Radmillovic, V.
2007-09-01
The technology used for monolithic CMOS imagers, popular for cell phone cameras and other photographic applications, has been explored for charged particle tracking by the high-energy physics community for several years. This technology also lends itself to certain imaging detector applications in electron microscopy. We have been developing such detectors for several years at Lawrence Berkeley National Laboratory, and we and others have shown that this technology can offer excellent point-spread function, direct detection and high readout speed. In this paper, we describe some of the design constraints peculiar to electron microscopy and summarize where such detectors could play a useful role.
Proynov, Emil; Liu, Fenglai; Shao, Yihan; Kong, Jing
2012-01-01
In a recent letter [E. Proynov, Y. Shao, and J. Kong, Chem. Phys. Lett. 493, 381 (2010)10.1016/j.cplett.2010.05.029], Becke's B05 model of nondynamic electron correlation in density functional theory was implemented self-consistently with computational efficiency (the “SCF-RI-B05” scheme). Important modifications of the algorithm were done in order to make the self-consistency feasible. In the present work, we give a complete account of the SCF-RI-B05 algorithm, including all the formulae for the analytical representation of the B05 functional and for its self-consistent field (SCF) potential. The average performance of the SCF-RI-B05 method reported in the above letter was somewhat less accurate, compared to the original B05 implementation, mainly because the parameters of the original B05 model were optimized with post-local-spin-density calculations. In this work, we report improved atomization energies with SCF-RI-B05, based on a SCF re-optimization of its four linear parameters. The re-optimized SCF-RI-B05 scheme is validated also on reaction barriers, and on the subtle energetics of NO dimer, an exemplary system of strong nondynamic correlation. It yields both the binding energy and the singlet-triplet splitting of the NO dimer correctly, and close to the benchmarks reported in the literature. PMID:22280739
Moreau, John W; Sharp, Thomas G
2004-01-01
Microfossils preserved in chert from the;1.9 Ga Gunflint Formation (Schreiber Beach, Ontario, Canada) were studied with transmission electron microscopy (TEM) and analytical TEM (ATEM). Our goals were to uncover the style of silicification relative to the distribution of organic matter, and to evaluate the distribution and evolution of organic matter, at submicroscopic spatial scales. Petrographically the microfossils typically display filamentous or coccoidal morphologies, and consist of quartz crystals surrounded by kerogen along grain boundaries. ATEM analysis revealed that quartz associated with kerogen consists of 200-500nm-sized, round crystallites, whereas the chert matrix is comprised of randomly oriented, polygonal microquartz (5-10 microm). Silica spheroids found within some fossils consist of quartz subgrains in an amorphous to poorly crystalline matrix, suggesting that precipitation of opaline silica on organic matter occurred with subsequent but incomplete transformation to quartz. Some coccoidal microfossils surround large euhedral quartz crystals (up to 5 microm in diameter) that appeared to have influenced the distribution of kerogen during crystal growth. These euhedral quartz crystals commonly contain elongated (50-100 nm) iron-rich crystallites. Energy-loss, near-edge structure analysis of kerogen associated with a coccoidal microfossil showed that it is composed of amorphous carbon with no evidence of graphitization. TEM results revealed significant differences in the style of silicification between microbe-shaped microfossils and their surrounding chert matrix, as well as the presence of amorphous kerogen. PMID:15253838
Active plasmonic devices via electron spin.
Baron, C A; Elezzabi, A Y
2009-04-27
A class of active terahertz devices that operate via particle plasmon oscillations is introduced for ensembles consisting of ferromagnetic and dielectric micro-particles. By utilizing an interplay between spin-orbit interaction manifesting as anisotropic magnetoresistance and the optical distance between ferromagnetic particles, a multifaceted paradigm for device design is demonstrated. Here, the phase accumulation of terahertz radiation across the device is actively modulated via the application of an external magnetic field. An active plasmonic directional router and an active plasmonic cylindrical lens are theoretically explored using both an empirical approach and finite-difference time-domain calculations. These findings are experimentally supported. PMID:19399088
Electric Propulsion Electronics Activities in Europe
NASA Astrophysics Data System (ADS)
Gollor, Matthias; Weinberg, Simon; Galantini, Paolo; Boss, Michael; Bourguignon, Eric; de la Cruz, Frederico
2008-09-01
For European space missions the importance of electric propulsion is growing strongly. The initial drivers of this development were programs of the European Space Agency and projects of the European national space agencies. In addition, electric propulsion is getting more and more acceptance from European commercial satellite manufacturers. European space industry, represented by individual companies, has developed specific and broad-use solutions for the electronics dedicated to powering and controlling electric propulsion systems.
NASA Astrophysics Data System (ADS)
McClain, James; Lischner, Johannes; Watson, Thomas; Matthews, Devin A.; Ronca, Enrico; Louie, Steven G.; Berkelbach, Timothy C.; Chan, Garnet Kin-Lic
2016-06-01
We use ab initio coupled-cluster theory to compute the spectral function of the uniform electron gas at a Wigner-Seitz radius of rs=4 . The coupled-cluster approximations we employ go significantly beyond the diagrammatic content of state-of-the-art G W theory. We compare our calculations extensively to G W and G W -plus-cumulant theory, illustrating the strengths and weaknesses of these methods in capturing the quasiparticle and satellite features of the electron gas. Our accurate calculations further allow us to address the long-standing debate over the occupied bandwidth of metallic sodium. Our findings indicate that the future application of coupled-cluster theory to condensed phase material spectra is highly promising.
Liu, Ran; Wang, Chuan-Kui; Li, Zong-Liang
2016-01-01
Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4′-bipyridine molecular junctions are studied by applying OTCTCA method. The numerical results show that the conductance obviously exponentially decays with the increase of molecular length. When stretching molecular junctions, steps with a certain width are presented in conductance traces. Especially, in stretching process of 4, 4′-bipyridine molecular junction, if the terminal N atom is broken from flat part of electrode tip and exactly there is a surface Au atom on the tip nearby the N atom, the molecule generally turns to absorb on the surface Au atom, which further results in another lower conductance step in the traces as the experimental probing. PMID:26911451
Liu, Ran; Wang, Chuan-Kui; Li, Zong-Liang
2016-01-01
Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4'-bipyridine molecular junctions are studied by applying OTCTCA method. The numerical results show that the conductance obviously exponentially decays with the increase of molecular length. When stretching molecular junctions, steps with a certain width are presented in conductance traces. Especially, in stretching process of 4, 4'-bipyridine molecular junction, if the terminal N atom is broken from flat part of electrode tip and exactly there is a surface Au atom on the tip nearby the N atom, the molecule generally turns to absorb on the surface Au atom, which further results in another lower conductance step in the traces as the experimental probing. PMID:26911451
NASA Astrophysics Data System (ADS)
Liu, Ran; Wang, Chuan-Kui; Li, Zong-Liang
2016-02-01
Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4‧-bipyridine molecular junctions are studied by applying OTCTCA method. The numerical results show that the conductance obviously exponentially decays with the increase of molecular length. When stretching molecular junctions, steps with a certain width are presented in conductance traces. Especially, in stretching process of 4, 4‧-bipyridine molecular junction, if the terminal N atom is broken from flat part of electrode tip and exactly there is a surface Au atom on the tip nearby the N atom, the molecule generally turns to absorb on the surface Au atom, which further results in another lower conductance step in the traces as the experimental probing.
NASA Astrophysics Data System (ADS)
García-García, J.; Oriols, X.; Martín, F.; Suñé, J.
1996-12-01
Carrier scattering in the Wigner formalism has been introduced for the simulation of dissipative electron transport in resonant tunnelling diodes. Two approaches have been considered: the relaxation time approximation and the Boltzmann collision operator. The relaxation time and transition rates have been evaluated and have been introduced in the discretized version of the Liouville equation to obtain the Wigner distribution function and the current density. Not only phonon scattering, but also ionized impurity scattering has been accounted for in both approaches. We have compared the two scattering models on the basis of the I-V characteristics which have been simulated under various temperature and doping conditions. The results clearly reveal a lower current peak in the Boltzmann collision operator approach. Since the results of both approaches are divergent and since no clear computation advantages are obtained from the relaxation time approximation, we prefer the use of the more realistic Boltzmann collision operator for the simulation of dissipative electron transport in resonant tunnelling diodes.
Yoriyaz, Helio; Moralles, Mauricio; Tarso Dalledone Siqueira, Paulo de; Costa Guimaraes, Carla da; Belonsi Cintra, Felipe; Santos, Adimir dos
2009-11-15
Purpose: Radiopharmaceutical applications in nuclear medicine require a detailed dosimetry estimate of the radiation energy delivered to the human tissues. Over the past years, several publications addressed the problem of internal dose estimate in volumes of several sizes considering photon and electron sources. Most of them used Monte Carlo radiation transport codes. Despite the widespread use of these codes due to the variety of resources and potentials they offered to carry out dose calculations, several aspects like physical models, cross sections, and numerical approximations used in the simulations still remain an object of study. Accurate dose estimate depends on the correct selection of a set of simulation options that should be carefully chosen. This article presents an analysis of several simulation options provided by two of the most used codes worldwide: MCNP and GEANT4. Methods: For this purpose, comparisons of absorbed fraction estimates obtained with different physical models, cross sections, and numerical approximations are presented for spheres of several sizes and composed as five different biological tissues. Results: Considerable discrepancies have been found in some cases not only between the different codes but also between different cross sections and algorithms in the same code. Maximum differences found between the two codes are 5.0% and 10%, respectively, for photons and electrons.Conclusion: Even for simple problems as spheres and uniform radiation sources, the set of parameters chosen by any Monte Carlo code significantly affects the final results of a simulation, demonstrating the importance of the correct choice of parameters in the simulation.
NASA Astrophysics Data System (ADS)
Grimme, Stefan; Bannwarth, Christoph
2016-08-01
The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H-Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first
Grimme, Stefan; Bannwarth, Christoph
2016-08-01
The computational bottleneck of the extremely fast simplified Tamm-Dancoff approximated (sTDA) time-dependent density functional theory procedure [S. Grimme, J. Chem. Phys. 138, 244104 (2013)] for the computation of electronic spectra for large systems is the determination of the ground state Kohn-Sham orbitals and eigenvalues. This limits such treatments to single structures with a few hundred atoms and hence, e.g., sampling along molecular dynamics trajectories for flexible systems or the calculation of chromophore aggregates is often not possible. The aim of this work is to solve this problem by a specifically designed semi-empirical tight binding (TB) procedure similar to the well established self-consistent-charge density functional TB scheme. The new special purpose method provides orbitals and orbital energies of hybrid density functional character for a subsequent and basically unmodified sTDA procedure. Compared to many previous semi-empirical excited state methods, an advantage of the ansatz is that a general eigenvalue problem in a non-orthogonal, extended atomic orbital basis is solved and therefore correct occupied/virtual orbital energy splittings as well as Rydberg levels are obtained. A key idea for the success of the new model is that the determination of atomic charges (describing an effective electron-electron interaction) and the one-particle spectrum is decoupled and treated by two differently parametrized Hamiltonians/basis sets. The three-diagonalization-step composite procedure can routinely compute broad range electronic spectra (0-8 eV) within minutes of computation time for systems composed of 500-1000 atoms with an accuracy typical of standard time-dependent density functional theory (0.3-0.5 eV average error). An easily extendable parametrization based on coupled-cluster and density functional computed reference data for the elements H-Zn including transition metals is described. The accuracy of the method termed sTDA-xTB is first
Observations on Electronic Networks: Appropriate Activities for Learning.
ERIC Educational Resources Information Center
Levin, James A.; And Others
1989-01-01
Discussion of the use of electronic networks for learning activities highlights the Noon Observation Project in which students in various locations measured the length of a noontime shadow to determine the earth's circumference. Electronic pen pals are discussed, and the roles of the network and of the class are described. (LRW)
Cleaning and activation of beryllium-copper electron multiplier dynodes.
NASA Technical Reports Server (NTRS)
Pongratz, M. B.
1972-01-01
Description of a cleaning and activation procedure followed in preparing beryllium-copper dynodes for electron multipliers used in sounding-rocket experiments to detect auroral electrons. The initial degreasing step involved a 5-min bath in trichloroethylene in an ultrasonic cleaner. This was followed by an ultrasonic rinse in methanol and by a two-step acid pickling treatment to remove the oxides. Additional rinsing in water and methanol was followed by activation in a stainless-steel RF induction oven.
Activation entropy of electron transfer reactions
NASA Astrophysics Data System (ADS)
Milischuk, Anatoli A.; Matyushov, Dmitry V.; Newton, Marshall D.
2006-05-01
We report microscopic calculations of free energies and entropies for intramolecular electron transfer reactions. The calculation algorithm combines the atomistic geometry and charge distribution of a molecular solute obtained from quantum calculations with the microscopic polarization response of a polar solvent expressed in terms of its polarization structure factors. The procedure is tested on a donor-acceptor complex in which ruthenium donor and cobalt acceptor sites are linked by a four-proline polypeptide. The reorganization energies and reaction energy gaps are calculated as a function of temperature by using structure factors obtained from our analytical procedure and from computer simulations. Good agreement between two procedures and with direct computer simulations of the reorganization energy is achieved. The microscopic algorithm is compared to the dielectric continuum calculations. We found that the strong dependence of the reorganization energy on the solvent refractive index predicted by continuum models is not supported by the microscopic theory. Also, the reorganization and overall solvation entropies are substantially larger in the microscopic theory compared to continuum models.
Probing active electron transfer branch in photosystem I reaction center.
NASA Astrophysics Data System (ADS)
Savikhin, Sergei; Dashdorj, Naranbaatar; Xu, Wu; Martinsson, Peter; Chitnis, Parag
2003-03-01
Complimentary point mutations were introduced at the primary electron acceptor sites in A and B branches of the photosystem I (PS I) reaction center (RC) from Synechocystis sp. PCC 6803 and their effect on the kinetics of the electron transfer process was studied by means of ultrafast pump-probe spectroscopy. The results indicate that in these species the electron transfer occurs primarily along the A-branch. Previous optical experiments on PS I complexes from Chlorella sorokiniana demonstrated that both branches of RC are equally active. That suggests that the directionality of electron transfer in PS I is species dependent.
Javaid, Saqib; Javed Akhtar, M.
2014-07-14
We have investigated the behavior of orthoferrite LaFeO{sub 3} at ambient conditions and under pressure using DFT (generalized gradient approximation (GGA)) + U approach. Ground state electronic (band gap) and magnetic properties are considerably improved due to the Hubbard correction. Moreover, the experimentally observed pressure-driven phase transition, namely, the simultaneous occurrence of spin crossover, isostructural volume collapse, and drastic reduction in electrical resistance (electronic phase transition) is nicely described by GGA + U calculations. In particular, despite a sharp drop in resistance, a small band gap still remains in the low spin state indicating an insulator to semiconductor phase transition, in good agreement with the experiments but in contrast to GGA, which predicts metallic behavior in low spin state. We discuss the origin of variation in electronic structure of LaFeO{sub 3} in low spin state as obtained from GGA to GGA + U methods. These results emphasize the importance of correlation effects in describing the pressure-driven phase transition in LaFeO{sub 3} and other rare-earth orthoferrites.
NASA Astrophysics Data System (ADS)
Flemming Hansen, D.; Led, Jens J.
2003-08-01
The validity of a series of approximate solutions of the Bloch-McConnell equations normally applied in the analyses of chemically exchanging systems is evaluated, using the electron self-exchange (ESE) in the blue copper protein plastocyanin from Anabaena variabilis as an example. The evaluation is based on a comparison with the results of a complete analysis of the NMR signals of chemically exchanging nuclei that allows an independent and accurate determination of all the involved parameters. The complete analysis is based on the general solution of the Bloch-McConnell equations. It includes a simultaneous analysis of the chemical shift, and the transverse and longitudinal relaxation rates of the observed nuclei as well as the variation of these parameters with the molar fractions of the exchanging species and the rate of the chemical exchange process. The linear prediction model method was used in the data analysis to achieve the highest possible precision. Surprisingly, it is found that the fast exchange condition may not be fulfilled even in cases where a single exchange-averaged NMR signal is observed, and the Larmor frequency and relaxation rates depend linearly on the molar fractions of the exchanging species. In such cases the use of approximate solutions in the analysis of the transverse relaxation rates and the pseudo-contact shifts can lead to erroneous results. In limiting cases close to the fast exchange and slow exchange regimes correct values of some of the parameters can be obtained using the second order approximate solution of the Bloch-McConnell equations. In contrast, the complete analysis of the NMR signals results in an accurate determination of the exchange rates and the NMR parameters of the exchanging sites. This, in turn, can provide information about the structure and function of a protein undergoing chemically exchange. For the investigated plastocyanin the complete analysis results in an accurate determination of the paramagnetic
Topside electron temperature models for low and high solar activity
NASA Astrophysics Data System (ADS)
Pandey, V. K.; Sethi, N. K.; Mahajan, K. K.
It is now well known that in the topside ionosphere thermal conduction from the protonosphere becomes the dominant factor over the heating and loss terms in shaping the ionospheric electron temperature (Te) profile. By analyzing a limited database of incoherent scatter (IS) Te measurements, Mahajan and Pandey [J. Geophys. Res. 85 (1980) 213] reported a correlation between the electron heat flux and electron density in the topside ionosphere. Since attention has been steadily mounting for the empirical modeling of Te, we now exploit the large database of IS measurements of Te and Ne at Arecibo during 1989-1990 (high solar activity), as well as during 1975-1976 (low solar activity) for this purpose. We again find a functional relationship between heat flux and electron density in the topside ionosphere during both the solar activities. These functional relationships are used to generate topside Te profiles.
NASA Astrophysics Data System (ADS)
Busuladžić, M.; Gazibegović-Busuladžić, A.; Milošević, D. B.; Becker, W.
2008-09-01
The strong-field approximation for ionization of diatomic molecules by a strong laser field [D. B. Milošević, Phys. Rev. A 74, 063404 (2006)] is generalized to include rescattering of the ionized electron wave packet off the molecular centers (the electron’s parent ion or the second atom). There are four rescattering contributions to the ionization rate, which are responsible for the high-energy plateau in the electron spectra and which interfere in a complicated manner. The spectra are even more complicated due to the different symmetry properties of the atomic orbitals of which a particular molecular orbital consists. Nevertheless, a comparatively simple condition emerges for the destructive interference of all these contributions, which yields a curve in the (Epf,θ) plane. Here θ is the electron emission angle and Epf is the electron kinetic energy. The resulting suppression of the rescattering plateau can be strong and affect a large area of the (Epf,θ) plane, depending on the orientation of the molecule. We illustrate this using the examples of the 3σg molecular orbital of N2 and the 1πg molecular orbital of O2 for various orientations of these molecules with respect to the laser polarization axis. For N2 , for perpendicular orientation and the equilibrium internuclear distance R0 , we find that the minima of the ionization rate form the curve Epfcos2θ=π2/(2R02) in the (Epf,θ) plane. For O2 the rescattering plateau is absent for perpendicular orientation.
NASA Astrophysics Data System (ADS)
Colle, Renato; Embriaco, Davide; Massini, Michol; Simonucci, Stefano; Taioli, Simone
2004-10-01
Analytic expressions for the direct, resonant, and interference contributions to the differential cross section of a resonant Auger process, produced by the inner-shell photoionization of a linear molecule either “fixed in space” or belonging to a gas of randomly oriented molecules, have been derived following Dill’s procedures [ Dill , Phys. Rev. Lett. 45, 1393 (1980) ], but going beyond the two-step approximation. Angle-resolved Auger spectra of the C2H2 molecule measured on top of the C1s→π* resonance [ Kivimäki , J. Phys. B 30, 4279 (1997) ] have been calculated together with asymmetry parameters, analyzing also the different contributions to the electron angular distributions.
NASA Astrophysics Data System (ADS)
Zaccari, Daniel; Melo, Juan I.; Ruiz de Azúa, Martín C.; Giribet, Claudia G.
2009-02-01
An alternative approach for the calculation of the electron-positron (e-p) contribution to magnetic properties based on two-component Breit-Pauli spinors is presented. In it, the elimination of the small component scheme is applied to the inverse propagator matrix of e-p pairs. The effect of the positronic manifold is expressed as an operator acting on Breit-Pauli spinors. The operator form thus obtained sums up the relativistic correction as a geometric series and as a result a totally different behavior in the vicinity of a nucleus is obtained as compared to the one of the linear response approximation. This feature has deep influence in numerical values of the e-p contribution to the nuclear magnetic shielding of heavy atoms. Numerical calculations carried out for Kr, Xe, and I show that with this approach, the e-p contributions to this property are in good agreement with those of four-component methods.
NASA Astrophysics Data System (ADS)
Guillaume, Stéphane-Olivier; de Abajo, F. Javier García; Henrard, Luc
2013-12-01
An efficient procedure is introduced for the calculation of the optical response of individual and coupled metallic nanoparticles in the framework of the discrete-dipole approximation (DDA). We introduce a modal expansion in the basis set of discrete dipoles and show that a few suitably selected modes are sufficient to compute optical spectra with reasonable accuracy, thus reducing the required numerical effort relative to other DDA approaches. Our method offers a natural framework for the study of localized plasmon modes, including plasmon hybridization. As a proof of concept, we investigate optical extinction and electron energy-loss spectra of monomers, dimers, and quadrumers formed by flat silver squares. This method should find application to the previously prohibited simulation of complex particle arrays.
Jonić, S; Vargas, J; Melero, R; Gómez-Blanco, J; Carazo, J M; Sorzano, C O S
2016-06-01
Cryo-electron microscopy (cryo-EM) of frozen-hydrated preparations of isolated macromolecular complexes is the method of choice to obtain the structure of complexes that cannot be easily studied by other experimental methods due to their flexibility or large size. An increasing number of macromolecular structures are currently being obtained at subnanometer resolution but the interpretation of structural details in such EM-derived maps is often difficult because of noise at these high-frequency signal components that reduces their contrast. In this paper, we show that the method for EM density-map approximation using Gaussian functions can be used for denoising of single-particle EM maps of high (typically subnanometer) resolution. We show its denoising performance using simulated and experimental EM density maps of several complexes. PMID:27085420
Rüger, Robert; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas
2016-05-14
We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB. PMID:27179467
NASA Astrophysics Data System (ADS)
Rüger, Robert; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas
2016-05-01
We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.
Ionospheric Electron Density during Magnetically Active Times over Istanbul
NASA Astrophysics Data System (ADS)
Naz Erbaş, Bute; Kaymaz, Zerefsan; Ceren Moral, Aysegul; Emine Ceren Kalafatoglu Eyiguler, R. A..
2016-07-01
In this study, we analyze electron density variations over Istanbul using Dynasonde observations during the magnetically active times. In order to perform statistical analyses, we first determined magnetic storms and magnetospheric substorm intervals from October 2012 to October 2015 using Kyoto's magnetic index data. Corresponding ionospheric parameters, such as critical frequency of F2 region (foF2), maximum electron density height (hmF2), total electron density (TEC) etc. were retrieved from Dynasonde data base at Istanbul Technical University's Space Weather Laboratory. To understand the behavior of electron density during the magnetically active times, we remove the background quiet time variations first and then quantify the anomalies. In this presentation, we will report results from our preliminary analyses from the selected cases corresponding to the strong magnetic storms. Initial results show lower electron densities at noon times and higher electron densities in the late afternoon toward sunset times when compared to the electron densities of magnetically quiet times. We also compare the results with IRI and TIEGCM ionospheric models in order to understand the physical and dynamical causes of these variations. During the presentation we will also discuss the role of these changes during the magnetically active times on the GPS communications through ionosphere.
An active expriments with electron gun on the microsatellite
NASA Astrophysics Data System (ADS)
Dokukin, V.; Ruzhin, Yu.
Plasma radio emission in the presence of energetic particle fluxes is a very informative source of knowledge about plasma processes and its parameters in the interaction region. Now there is a big experience of work with election beams in the Earth ionosphere. The new generation of spacecrafts- micro and small satellites give us rather chip possibilities to carry out space orbital experiments. But there is an obstacle to do an active experiments at microsatellite with injection of electron beam-the limited onboard power source. Typically it requires at least tens of Watts to heat the cathode of electron gun and to accelerate the electrons of the beam. The proposal is made to apply ``solar'' electron gun with ``zero'' consumption from satellite powersuppliment. Such type of electron gun could be applied for space experiments at near Earth orbits and for solar or planetary missions.
Hot-electron-mediated surface chemistry: toward electronic control of catalytic activity.
Park, Jeong Young; Kim, Sun Mi; Lee, Hyosun; Nedrygailov, Ievgen I
2015-08-18
nanoparticles on oxide supports and Pt-CdSe-Pt nanodumbbells. We show that the accumulation or depletion of hot electrons on metal nanoparticles, in turn, can also influence catalytic reactions. Mechanisms suggested for hot-electron-induced chemical reactions on a photoexcited plasmonic metal are discussed. We propose that the manipulation of the flow of hot electrons by changing the electrical characteristics of metal-oxide and metal-semiconductor interfaces can give rise to the intriguing capability of tuning the catalytic activity of hybrid nanocatalysts. PMID:26181684
Ulysses observations of electron and proton components in a magnetic cloud and related wave activity
NASA Technical Reports Server (NTRS)
Osherovich, V. A.; Fainberg, J.; Stone, R. G.; MacDowall, R. J.; Phillips, J. L.; Balogh, A.
1995-01-01
In addition to a smooth rotation of the magnetic field vector, magnetic clouds have a low proton temperature T(sub p). Their expansion in the solar wind leads to depletion and therefore the ion component cools down. It has been shown recently that the electron component in magnetic clouds behaves differently: when the cloud expands, electron temperature Te anti correlates with density and therefore Te increases in the cloud, creating favorable conditions for the rise of ion-acoustic waves. For the magnetic cloud observed by Ulysses on June 10 - 12, 1993 at 4.64 AU at S 32.5 deg, we present observations for both electron and proton components and related plasma wave activity. Our results confirm the anti correlation between T(sub e) and electron density and also exhibit a high ratio of T(sub e)/T(sub P) in the cloud. Since Landau damping is not effective for T(sub e)/T(sub p) much greater than 1, Doppler shifted ion acoustic waves are expected in the cloud. Calculation of ion acoustic wave frequencies in the cloud and comparison with observed wave activity confirm this expectation. As in our previous work, we show that the electron component in the cloud obeys a polytropic law with gamma is less than 1 (gamma approximately equals 0.3-0.4). The dynamics of the magnetic cloud are determined to a large degree by the dominating electron pressure.
Development and application of accurate analytical models for single active electron potentials
NASA Astrophysics Data System (ADS)
Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas
2015-05-01
The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).
NASA Astrophysics Data System (ADS)
Craco, L.; Faria, J. L. B.
2016-02-01
Iron sulfides are promising candidates for the next generation of rechargeable lithium-ion battery materials. Motivated thereby, we present a detailed study of correlation- and doping-induced electronic reconstruction in troilite. Based on local-density-approximation plus dynamical-mean-field-theory, we stress the importance of multi-orbital Coulomb interactions in concert with first-principles band structure calculations for a consistent understanding of intrinsic Mott-Hubbard insulating state in FeS. We explore the anomalous nature of electron doping-induced insulator-bad metal transition, showing that it is driven by orbital-selective dynamical spectral weight transfer. Our results are relevant for understanding charge dynamics upon electrochemical lithiation of iron monosulfides electrode materials for lithium-ion batteries.
NASA Astrophysics Data System (ADS)
Nagy, Péter R.; Surján, Péter R.; Szabados, Ágnes
2014-01-01
Cross sections of inelastic light scattering accompanied by vibronic excitation in large conjugated carbon structures is assessed at the π-electron level. Intensities of Raman and vibrational Raman optical activity (VROA) spectra of fullerenes are computed, relying on a single electron per atom. When considering only first neighbor terms in the Hamiltonian (a tight-binding (TB) type or Hückel-model), Raman intensities are captured remarkably well, based on comparison with frequency-dependent linear response of the self-consistent field (SCF) method. Resorting to π-electron levels when computing spectral intensities brings a beneficial reduction in computational cost as compared to linear response SCF. At difference with total intensities, the first neighbor TB model is found inadequate for giving the left and right circularly polarized components of the scattered light, especially when the molecular surface is highly curved. To step beyond first neighbor approximation, an effective π-electron Hamiltonian, including interaction of all sites is derived from the all-electron Fockian, in the spirit of the Bloch-equation. Chiroptical cross-sections computed by this novel π-electron method improve upon first-neighbor TB considerably, with no increase in computational cost. Computed VROA spectra of chiral fullerenes, such as C76 and C28, are reported for the first time, both by conventional linear response SCF and effective π-electron models.
Electron beam injection during active experiments. I - Electromagnetic wave emissions
NASA Technical Reports Server (NTRS)
Winglee, R. M.; Kellogg, P. J.
1990-01-01
The wave emissions produced in Echo 7 experiment by active injections of electron beams were investigated to determine the properties of the electromagnetic and electrostatic fields for both the field-aligned and cross-field injection in such experiments and to evaluate the sources of free energy and relative efficiencies for the generation of the VLF and HF emissions. It is shown that, for typical beam energies in active experiments, electromagnetic effects do not substantially change the bulk properties of the beam, spacecraft charging, and plasma particle acceleration. Through simulations, beam-generated whistlers; fundamental z-mode and harmonic x-mode radiation; and electrostatic electron-cyclotron, upper-hybrid, Langmuir, and lower-hybrid waves were identified. The characteristics of the observed wave spectra were found to be sensitive to both the ratio of the electron plasma frequency to the cyclotron frequency and the angle of injection relative to the magnetic field.
NASA Astrophysics Data System (ADS)
Engel, D.; Klews, M.; Wunner, G.
2009-02-01
and to provide a program which allows users to calculate as comprehensively as possible energies, wavelengths, and oscillator strengths of medium-Z atoms and ions up to Z=26 in neutron star magnetic field strengths. Obviously, the method for achieving this goal must be highly efficient since for the calculation of synthetic spectra data of many thousands or even millions of atomic transitions may be required. Solution method: As in previous work on the problem (cf. [3,7]) we exploit the fact that a strong magnetic field results in an approximate decoupling of the dynamics of the electrons parallel and perpendicular to the field. In this adiabatic approximation the single-particle wave functions take the form: ψ(ρ,φ,z)=ϕ(ρ,φ)ṡP(z), where ϕ(ρ,φ) are Landau wave functions, describing the (fast) motion perpendicular to the field, and the P(z) are the longitudinal wave functions, describing the (slow) bound motion along the direction of the field. The spins of the electrons are all aligned antiparallel to the magnetic field and need not be accounted for explicitly. The total N-electron wave function is constructed as a Slater determinant of the single-particle wave functions, and the unknown longitudinal wave functions are determined from the Hartree-Fock equations, which follow from inserting the total N-electron wave function into Schrödinger's variational principle for the total energy. The novel feature of our approach [8] is to use finite-element and B-spline techniques to solve the Hartree-Fock equations for atoms in strong magnetic fields. This is accomplished through the following steps: 1) decomposition of the z-axis into finite elements with quadratically widening element borders; 2) sixth-order B-spline expansion of the single-particle wave functions on the individual finite elements; 3) formulation of the variational principle equivalent to the Hartree-Fock equations in terms of the expansion coefficients. This leads to a simple system of linear
Topside electron temperature models for low and high solar activity
NASA Astrophysics Data System (ADS)
Pandey, V.; Sethi, N.; Mahajan, K.
It is now well known that in the topside ionosphere, thermal conduction from the protonosphere becomes the dominant factor over the "heating" and "loss" terms in shaping the ionospheric electron temperature (Te) profile. By analyzing a limited data base of incoherent scatter (i.s.) Te measurements , Mahajan and Pandey (1980) reported a correlation between the topside electron heat flux and electron density, Ne at 400 km. In the recent years, since attention has been steadily mounting for the empirical modelling of Te, in this paper we exploit the large data base of i.s. measurements of Te and Ne at Arecibo, during 1989 -90 (high solar activity), as well as during 1975-76 ( low solar activity). We again find a functional relationship between heat flux and electron density in the topside ionosphere during both the solar activities. These functional relationships are used to generate topside Te profiles. As the current IRI Te model does not include variations with solar activity, the present work can contribute in improving the topside Te model.
NASA Astrophysics Data System (ADS)
Kosobutsky, A. V.; Basalaev, Yu. M.
2014-12-01
Using first-principles theoretical techniques within density functional theory and many-body perturbation theory we investigated the structural and electronic properties of two LiInSe2 crystal modifications, orthorhombic (β-NaFeO2-type) and tetragonal (CuFeS2-type), focusing on the interband transitions and band gaps. It is found that the Tran-Blaha (TB09) functional predicts LiInSe2 to be a direct-gap semiconductor with a significantly larger band gap as compared with that from common local-density and gradient-corrected functionals. The most accurate values of the fundamental energy gaps are calculated within quasiparticle GW approximation and found to be 2.95 eV for the orthorhombic phase and 2.85 eV for the tetragonal one, with equal pressure coefficients of 63 meV/GPa. Our theoretical results eliminate the uncertainty in the band gap of LiInSe2. Moreover, the data obtained define the upper limit of the band gap of solid solutions (Cu,Li)InSe2 and (Ag,Li)InSe2, which can be of interest for applications in optoelectronics.
Electron-beam-activated zinc selenide and diamond switches
NASA Astrophysics Data System (ADS)
Schoenbach, Karl H.; Kennedy, Mark R.; Joshi, Ravindra P.; Brinkmann, Ralf P.; Ho, Ping-Tong
1992-05-01
Zinc Selenide, in polycrystalline and single crystal form, and chemical vapor deposition (CVD) grown diamond films were studied with respect to their application as materials for electron-beam activated switches. The hold-off fields of the three materials were found to exceed that of semi-insulating gallium arsenide by at least an order of magnitude. Highest hold-off fields for pulsed voltage operation were recorded for diamond at 1.8 MV/cm. The electron-beam induced conductance in the 1 mm thick single crystal zinc selenide switches reached values of 0.5 (Ωcm2)-1 with an electron-beam current density of 20 mA/cm2 at electron-energies of 150 keV. This corresponds to an electron-beam induced reduction of switch resistance from 108 Ω to 2 Ω per square centimeter. The dominant carrier loss mechanism in the single crystal zinc selenide switch was found to be direct recombination of electron-hole pairs. In this material, the current, after electron-beam turn-off, decays hyperbolically with 90% to 10% falitimes in the range of hundreds of nanoseconds. The electron-beam induced conductivity in CVD grown diamond films of 1 micrometer thickness is due to the subnanosecond carrier lifetime less than three orders lower than that of single crystal zinc selenide. Both materials, single crystal zinc selenide and diamond, showed a lock-on effect in current. For diamond it could be demonstrated, as before for gaffium arsenide, that this effect can be suppressed by proper choice of contacts.
NASA Astrophysics Data System (ADS)
Engel, D.; Klews, M.; Wunner, G.
2009-02-01
and to provide a program which allows users to calculate as comprehensively as possible energies, wavelengths, and oscillator strengths of medium-Z atoms and ions up to Z=26 in neutron star magnetic field strengths. Obviously, the method for achieving this goal must be highly efficient since for the calculation of synthetic spectra data of many thousands or even millions of atomic transitions may be required. Solution method: As in previous work on the problem (cf. [3,7]) we exploit the fact that a strong magnetic field results in an approximate decoupling of the dynamics of the electrons parallel and perpendicular to the field. In this adiabatic approximation the single-particle wave functions take the form: ψ(ρ,φ,z)=ϕ(ρ,φ)ṡP(z), where ϕ(ρ,φ) are Landau wave functions, describing the (fast) motion perpendicular to the field, and the P(z) are the longitudinal wave functions, describing the (slow) bound motion along the direction of the field. The spins of the electrons are all aligned antiparallel to the magnetic field and need not be accounted for explicitly. The total N-electron wave function is constructed as a Slater determinant of the single-particle wave functions, and the unknown longitudinal wave functions are determined from the Hartree-Fock equations, which follow from inserting the total N-electron wave function into Schrödinger's variational principle for the total energy. The novel feature of our approach [8] is to use finite-element and B-spline techniques to solve the Hartree-Fock equations for atoms in strong magnetic fields. This is accomplished through the following steps: 1) decomposition of the z-axis into finite elements with quadratically widening element borders; 2) sixth-order B-spline expansion of the single-particle wave functions on the individual finite elements; 3) formulation of the variational principle equivalent to the Hartree-Fock equations in terms of the expansion coefficients. This leads to a simple system of linear
Controlling epileptiform activity with organic electronic ion pumps.
Williamson, Adam; Rivnay, Jonathan; Kergoat, Loïg; Jonsson, Amanda; Inal, Sahika; Uguz, Ilke; Ferro, Marc; Ivanov, Anton; Sjöström, Theresia Arbring; Simon, Daniel T; Berggren, Magnus; Malliaras, George G; Bernard, Christophe
2015-05-27
In treating epilepsy, the ideal solution is to act at a seizure's onset, but only in the affected regions of the brain. Here, an organic electronic ion pump is demonstrated, which directly delivers on-demand pure molecules to specific brain regions. State-of-the-art organic devices and classical pharmacology are combined to control pathological activity in vitro, and the results are verified with electrophysiological recordings. PMID:25866154
Artemisinin Inhibits Chloroplast Electron Transport Activity: Mode of Action
Bharati, Adyasha; Kar, Monaranjan; Sabat, Surendra Chandra
2012-01-01
Artemisinin, a secondary metabolite produced in Artemisia plant species, besides having antimalarial properties is also phytotoxic. Although, the phytotoxic activity of the compound has been long recognized, no information is available on the mechanism of action of the compound on photosynthetic activity of the plant. In this report, we have evaluated the effect of artemisinin on photoelectron transport activity of chloroplast thylakoid membrane. The inhibitory effect of the compound, under in vitro condition, was pronounced in loosely and fully coupled thylakoids; being strong in the former. The extent of inhibition was drastically reduced in the presence of uncouplers like ammonium chloride or gramicidin; a characteristic feature described for energy transfer inhibitors. The compound, on the other hand, when applied to plants (in vivo), behaved as a potent inhibitor of photosynthetic electron transport. The major site of its action was identified to be the QB; the secondary quinone moiety of photosystemII complex. Analysis of photoreduction kinetics of para-benzoquinone and duroquinone suggest that the inhibition leads to formation of low pool of plastoquinol, which becomes limiting for electron flow through photosystemI. Further it was ascertained that the in vivo inhibitory effect appeared as a consequence of the formation of an unidentified artemisinin-metabolite rather than by the interaction of the compound per se. The putative metabolite of artemisinin is highly reactive in instituting the inhibition of photosynthetic electron flow eventually reducing the plant growth. PMID:22719995
NASA Technical Reports Server (NTRS)
Gidley, D. W.; Rich, A.; Van House, J. C.; Zitzewitz, P. W.
1981-01-01
A positronium-formation experiment with a high sensitivity to a possible relation between the helicity of beta particles emitted in nuclear beta decay and the optical asymmetry of biological molecules is presented. The experiment is based on a mechanism in which the electrons in optically active molecules possess a helicity of less than 0.001, too weak to detect in radiolysis experiments, the sign of which depends on the chirality of the isomer. A helicity-dependent asymmetry is sought in the formation of the triplet ground state of positronium when a low-energy beam of polarized positrons of reversible helicity interacts with an optically active substance coating a channel electron multiplier. Asymmetries between positronium decays observed at positive and negative helicities for the same substance can thus be determined with a sensitivity of 0.0001, which represents a factor of 100 improvement over previous positronium experiments.
NASA Technical Reports Server (NTRS)
Richardson, I. G.; Cane, H. V.
2005-01-01
Periodicities of - 155 days in various solar and interplanetary phenomena were first discovered during solar cycle 21 and have been shown t o be intermittently present in other solar cycles. In the current solar cycle (23), they have been reported in solar energetic particle events and interplanetary coronal maSS ejections. We assess whether the "unexpected" October - November 2003 burst of solar activity during the late declining phase of the cycle may have been a manifestation of such a periodic behavior, and hence might have been to =me extent "predictable". If the pattern were to continue, episodes of enhanced activity might be expected around April - May and October, 2004. There was a mod- est increase activity increase in mid-April, 2004 which may conform to this pattern.
12 CFR 7.5003 - Composite authority to engage in electronic activities.
Code of Federal Regulations, 2010 CFR
2010-01-01
... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage in electronic activities. Unless otherwise...
12 CFR 7.5008 - Location of a national bank conducting electronic activities.
Code of Federal Regulations, 2010 CFR
2010-01-01
... 12 Banks and Banking 1 2010-01-01 2010-01-01 false Location of a national bank conducting electronic activities. 7.5008 Section 7.5008 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5008 Location of a national bank conducting electronic activities. A national...
NASA Technical Reports Server (NTRS)
Trump, Jonathan R.; Weiner, Benjamin J.; Scarlata, Claudia; Kocevski, Dale D.; Bell, Eric F.; McGrath, Elizabeth J.; Koo, David C.; Faber, S. M.; Laird, Elise S.; Mozena, Mark; Rangel, Cyprian; Yan, Renbin; Yesuf, Hassen; Atek, Hakim; Dickinson, Mark; Donley, Jennifer L.; Dunlop, James S.; Ferguson, Henry C.; Finkelstein, Steven L.; Grogin, Norman A.; Hathi, Nimish P.; Juneau, Stephanie; Kartaltepe, Jeyhan S.; Koekemoer, Anton M.; Nandra, Kirpal
2011-01-01
We present Hubble Space Telescope Wide Field Camera 3 slitless grism spectroscopy of 28 emission-line galaxies at z approximates 2, in the GOODS-S region of the Cosmic Assembly Near-infrared Deep Extragalactic Legacy Survey (CANDELS). The high sensitivity of these grism observations, with > 5-sigma detections of emission lines to f > 2.5 X 10(exp -18( erg/s/ square cm, means that the galaxies in the sample are typically approximately 7 times less massive (median M(star). = 10(exp 9.5)M(solar)) than previously studied z approximates 2 emission-line galaxies. Despite their lower mass, the galaxies have [O-III]/H-Beta ratios which are very similar to previously studied z approximates 2 galaxies and much higher than the typical emission-line ratios of local galaxies. The WFC3 grism allows for unique studies of spatial gradients in emission lines, and we stack the two-dimensional spectra of the galaxies for this purpose. In the stacked data the [O-III] emission line is more spatially concentrated than the H-Beta emission line with 98.1% confidence. We additionally stack the X-ray data (all sources are individually undetected), and find that the average L(sub [O-III])/L(sub 0.5.10keV) ratio is intermediate between typical z approximates 0 obscured active galaxies and star-forming galaxies. Together the compactness of the stacked [O-III] spatial profile and the stacked X-ray data suggest that at least some of these low-mass, low-metallicity galaxies harbor weak active galactic nuclei.
Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects
NASA Astrophysics Data System (ADS)
Liu, Yuanyue; Xiao, Hai; Goddard, William A., III
2016-05-01
Two-dimensional (2D) halide perovskites are emerging as promising candidates for nano-electronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact material properties. In contrast to other popular 2D semiconductors (e.g. transition metal dichalcogenides MX2) for which defects typically induce harmful traps, we show that the electronic activities of defects in 2D perovskites are significantly tunable. For example, even with a fixed lattice orientation, one can change the synthesis conditions to convert a line defect (edge or grain boundary) from electron acceptor to inactive site without deep gap states. We show that this difference originates from the enhanced ionic bonding in these perovskites compared with MX2. The donors tend to have high formation energies, and the harmful defects are difficult to form at a low halide chemical potential. Thus we unveil unique properties of defects in 2D perovskites and suggest practical routes to improve them.
EMITTING ELECTRONS AND SOURCE ACTIVITY IN MARKARIAN 501
Mankuzhiyil, Nijil; Ansoldi, Stefano; Persic, Massimo; Rivers, Elizabeth; Rothschild, Richard; Tavecchio, Fabrizio
2012-07-10
We study the variation of the broadband spectral energy distribution (SED) of the BL Lac object Mrk 501 as a function of source activity, from quiescent to flaring. Through {chi}{sup 2}-minimization we model eight simultaneous SED data sets with a one-zone synchrotron self-Compton (SSC) model, and examine how model parameters vary with source activity. The emerging variability pattern of Mrk 501 is complex, with the Compton component arising from {gamma}-e scatterings that sometimes are (mostly) Thomson and sometimes (mostly) extreme Klein-Nishina. This can be seen from the variation of the Compton to synchrotron peak distance according to source state. The underlying electron spectra are faint/soft in quiescent states and bright/hard in flaring states. A comparison with Mrk 421 suggests that the typical values of the SSC parameters are different in the two sources: however, in both jets the energy density is particle-dominated in all states.
Soft Active Materials for Actuation, Sensing, and Electronics
NASA Astrophysics Data System (ADS)
Kramer, Rebecca Krone
Future generations of robots, electronics, and assistive medical devices will include systems that are soft and elastically deformable, allowing them to adapt their morphology in unstructured environments. This will require soft active materials for actuation, circuitry, and sensing of deformation and contact pressure. The emerging field of soft robotics utilizes these soft active materials to mimic the inherent compliance of natural soft-bodied systems. As the elasticity of robot components increases, the challenges for functionality revert to basic questions of fabrication, materials, and design - whereas such aspects are far more developed for traditional rigid-bodied systems. This thesis will highlight preliminary materials and designs that address the need for soft actuators and sensors, as well as emerging fabrication techniques for manufacturing stretchable circuits and devices based on liquid-embedded elastomers.
NASA Astrophysics Data System (ADS)
Egorov, E. N.; Kalinin, Yu. A.; Koronovsky, A. A.; Trubetskov, D. I.; Khramov, A. E.
2006-10-01
We present the results of studies within the framework of a two-dimensional numerical model of nonlinear nonstationary processes in a nonrelativistic electron beam in the mode of formation of a virtual cathode in the decelerating field without focusing of the electrons by a magnetic field (low-voltage vircator). The results of numerical simulation were qualitatively confirmed by the experiment.
NASA Technical Reports Server (NTRS)
Barghouty, A. F.
2012-01-01
Recent discovery by STEREO A/B of energetic neutral hydrogen is spurring an interest and need for reliable estimates of electron capture cross sections at few MeVs per nucleon as well as for multi-electron ions. Required accuracy in such estimates necessitates detailed and involved quantum-mechanical calculations or expensive numerical simulations. For ENA modeling and similar purposes, a semi-classical approach offers a middle-ground approach. Kuang's semiclassical formalism to calculate electron-capture cross sections for single and multi-electron ions is an elegant and efficient method, but has so far been applied to limited and specific laboratory measurements and at somewhat lower energies. Our goals are to test and extend Kuang s method to all ion-atom and ion-ion collisions relevant to ENA modeling, including multi-electron ions and for K-shell to K-shell transitions.
Robust activation method for negative electron affinity photocathodes
Mulhollan, Gregory A.; Bierman, John C.
2011-09-13
A method by which photocathodes(201), single crystal, amorphous, or otherwise ordered, can be surface modified to a robust state of lowered and in best cases negative, electron affinity has been discovered. Conventional methods employ the use of Cs(203) and an oxidizing agent(207), typically carried by diatomic oxygen or by more complex molecules, for example nitrogen trifluoride, to achieve a lowered electron affinity(404). In the improved activation method, a second alkali, other than Cs(205), is introduced onto the surface during the activation process, either by co-deposition, yo-yo, or sporadic or intermittent application. Best effect for GaAs photocathodes has been found through the use of Li(402) as the second alkali, though nearly the same effect can be found by employing Na(406). Suitable photocathodes are those which are grown, cut from boules, implanted, rolled, deposited or otherwise fabricated in a fashion and shape desired for test or manufacture independently supported or atop a support structure or within a framework or otherwise affixed or suspended in the place and position required for use.
Data Mining Approaches for Modeling Complex Electronic Circuit Design Activities
Kwon, Yongjin; Omitaomu, Olufemi A; Wang, Gi-Nam
2008-01-01
A printed circuit board (PCB) is an essential part of modern electronic circuits. It is made of a flat panel of insulating materials with patterned copper foils that act as electric pathways for various components such as ICs, diodes, capacitors, resistors, and coils. The size of PCBs has been shrinking over the years, while the number of components mounted on these boards has increased considerably. This trend makes the design and fabrication of PCBs ever more difficult. At the beginning of design cycles, it is important to estimate the time to complete the steps required accurately, based on many factors such as the required parts, approximate board size and shape, and a rough sketch of schematics. Current approach uses multiple linear regression (MLR) technique for time and cost estimations. However, the need for accurate predictive models continues to grow as the technology becomes more advanced. In this paper, we analyze a large volume of historical PCB design data, extract some important variables, and develop predictive models based on the extracted variables using a data mining approach. The data mining approach uses an adaptive support vector regression (ASVR) technique; the benchmark model used is the MLR technique currently being used in the industry. The strengths of SVR for this data include its ability to represent data in high-dimensional space through kernel functions. The computational results show that a data mining approach is a better prediction technique for this data. Our approach reduces computation time and enhances the practical applications of the SVR technique.
Activation of cyclic electron flow by hydrogen peroxide in vivo
Strand, Deserah D.; Livingston, Aaron K.; Satoh-Cruz, Mio; Froehlich, John E.; Maurino, Veronica G.; Kramer, David M.
2015-01-01
Cyclic electron flow (CEF) around photosystem I is thought to balance the ATP/NADPH energy budget of photosynthesis, requiring that its rate be finely regulated. The mechanisms of this regulation are not well understood. We observed that mutants that exhibited constitutively high rates of CEF also showed elevated production of H2O2. We thus tested the hypothesis that CEF can be activated by H2O2 in vivo. CEF was strongly increased by H2O2 both by infiltration or in situ production by chloroplast-localized glycolate oxidase, implying that H2O2 can activate CEF either directly by redox modulation of key enzymes, or indirectly by affecting other photosynthetic processes. CEF appeared with a half time of about 20 min after exposure to H2O2, suggesting activation of previously expressed CEF-related machinery. H2O2-dependent CEF was not sensitive to antimycin A or loss of PGR5, indicating that increased CEF probably does not involve the PGR5-PGRL1 associated pathway. In contrast, the rise in CEF was not observed in a mutant deficient in the chloroplast NADPH:PQ reductase (NDH), supporting the involvement of this complex in CEF activated by H2O2. We propose that H2O2 is a missing link between environmental stress, metabolism, and redox regulation of CEF in higher plants. PMID:25870290
Dinpajooh, Mohammadhasan; Martin, Daniel R; Matyushov, Dmitry V
2016-01-01
Enzymes in biology's energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general challenge of biological design is how to lower the activation barrier without sacrificing a large negative reaction free energy. We show that this goal is achieved through a large polarizability of the active site. It is polarized by allowing a large number of excited states, which are populated quantum mechanically by electrostatic fluctuations of the protein and hydration water shells. This perspective is achieved by extensive mixed quantum mechanical/molecular dynamics simulations of the half reaction of reduction of cytochrome c. The barrier for electron transfer is consistently lowered by increasing the number of excited states included in the Hamiltonian of the active site diagonalized along the classical trajectory. We suggest that molecular polarizability, in addition to much studied electrostatics of permanent charges, is a key parameter to consider in order to understand how enzymes work. PMID:27306204
NASA Astrophysics Data System (ADS)
Dinpajooh, Mohammadhasan; Martin, Daniel R.; Matyushov, Dmitry V.
2016-06-01
Enzymes in biology’s energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general challenge of biological design is how to lower the activation barrier without sacrificing a large negative reaction free energy. We show that this goal is achieved through a large polarizability of the active site. It is polarized by allowing a large number of excited states, which are populated quantum mechanically by electrostatic fluctuations of the protein and hydration water shells. This perspective is achieved by extensive mixed quantum mechanical/molecular dynamics simulations of the half reaction of reduction of cytochrome c. The barrier for electron transfer is consistently lowered by increasing the number of excited states included in the Hamiltonian of the active site diagonalized along the classical trajectory. We suggest that molecular polarizability, in addition to much studied electrostatics of permanent charges, is a key parameter to consider in order to understand how enzymes work.
Dinpajooh, Mohammadhasan; Martin, Daniel R.; Matyushov, Dmitry V.
2016-01-01
Enzymes in biology’s energy chains operate with low energy input distributed through multiple electron transfer steps between protein active sites. The general challenge of biological design is how to lower the activation barrier without sacrificing a large negative reaction free energy. We show that this goal is achieved through a large polarizability of the active site. It is polarized by allowing a large number of excited states, which are populated quantum mechanically by electrostatic fluctuations of the protein and hydration water shells. This perspective is achieved by extensive mixed quantum mechanical/molecular dynamics simulations of the half reaction of reduction of cytochrome c. The barrier for electron transfer is consistently lowered by increasing the number of excited states included in the Hamiltonian of the active site diagonalized along the classical trajectory. We suggest that molecular polarizability, in addition to much studied electrostatics of permanent charges, is a key parameter to consider in order to understand how enzymes work. PMID:27306204
Indium phosphide negative electron affinity photocathodes: Surface cleaning and activation
NASA Astrophysics Data System (ADS)
Sun, Yun
InP(100) is a very important semi-conductor for many applications. When activated by Cs and oxygen, the InP surface achieves the state of Negative Electron Affinity (NEA) making the Cs+O/InP system a very efficient electron source. Despite many years of study, the chemical cleaning and activation of InP are still not well understood. In our work, we have established an understanding of the basic physics and chemistry for the chemical cleaning and activation of the InP(100) surface. Synchrotron Radiation Photoelectron Spectroscopy is the main technique used in this study because of its high surface sensitivity and ability to identify chemical species present on the surface at each stage of our process. A clean, stoichiometric InP(100) surface is crucial for obtaining high performance of NEA photocathodes. Therefore, the first part of our study focused on the chemical cleaning of InP(100). We found that hydrogen peroxide based solutions alone, originally developed to clean GaAs(100) surfaces and widely used for InP(100), do not result in clean InP(I00) surfaces because oxide is left on the surface. A second cleaning step, which uses acid solutions like HCl or H2SO4, can remove all the oxide and leave a 0.4 ML protective layer of elemental phosphorous on the surface. The elemental phosphorous can be removed by annealing at 330°C and a clean InP(100) surface can be obtained. Cs deposition on InP(100) surface shows clear charge transfer from the Cs ad-atoms to the substrate. When the Cs/InP(100) surface is dosed with oxygen, the charge transfer from the Cs to substrate is reduced and substrate is oxidized. The activation of InP as a NEA photocathode is carried out by an alternating series of steps consisting of Cs deposition and Cs+O co-deposition. Two types of oxygen are found after activation. The first is dissociated oxygen and the other is a di-oxygen species (peroxide or superoxide). The decay of quantum-yield with time and with annealing is studied and changes in
Active Interrogation Using Electronic Neutron Generators for Nuclear Safeguards Applications
NASA Astrophysics Data System (ADS)
Chichester, D. L.; Seabury, E. H.
2009-03-01
Active interrogation, a measurement technique which uses a radiation source to probe materials and generate unique signatures useful for characterizing those materials, is a powerful tool for assaying special nuclear material. The most commonly used technique for performing active interrogation is to use an electronic neutron generator as the probe radiation source. Exploiting the unique operating characteristics of these devices, including their monoenergetic neutron emissions and their ability to operate in pulsed modes, presents a number of options for performing prompt and delayed signature analyses using both photon and neutron sensors. A review of literature in this area shows multiple applications of the active neutron interrogation technique for performing nuclear nonproliferation measurements. Some examples include measuring the plutonium content of spent fuel, assaying plutonium residue in spent fuel hull claddings, assaying plutonium in aqueous fuel reprocessing process streams, and assaying nuclear fuel reprocessing facility waste streams to detect and quantify fissile material. This paper discusses the historical use of this technique and examines its context within the scope and challenges of next-generation nuclear fuel cycles and advanced concept nuclear fuel cycle facilities.
Active Interrogation Using Electronic Neutron Generators for Nuclear Safeguards Applications
David L. Chichester; Edward H. Seabury
2008-08-01
Active interrogation, a measurement technique which uses a radiation source to probe materials and generate unique signatures useful for characterizing those materials, is a powerful tool for assaying special nuclear material. The most commonly used technique for performing active interrogation is to use an electronic neutron generator as the probe radiation source. Exploiting the unique operating characteristics of these devices, including their monoenergetic neutron emissions and their ability to operate in pulsed modes, presents a number of options for performing prompt and delayed signature analyses using both photon and neutron sensors. A review of literature in this area shows multiple applications of the active neutron interrogation technique for performing nuclear nonproliferation measurements. Some examples include measuring the plutonium content of spent fuel, assaying plutonium residue in spent fuel hull claddings, assaying plutonium in aqueous fuel reprocessing process streams, and assaying nuclear fuel reprocessing facility waste streams to detect and quantify fissile material. This paper discusses the historical use of this technique and examines its context within the scope and challenges of next-generation nuclear fuel cycles and advanced concept nuclear fuel cycle facilities.
Metronidazole activation and isolation of Clostridium acetobutylicum electron transport genes.
Santangelo, J D; Jones, D T; Woods, D R
1991-01-01
An Escherichia coli F19 recA, nitrate reductase-deficient mutant was constructed by transposon mutagenesis and shown to be resistant to metronidazole. This mutant was a most suitable host for the isolation of Clostridium acetobutylicum genes on recombinant plasmids, which activated metronidazole and rendered the E. coli F19 strain sensitive to metronidazole. Twenty-five E. coli F19 clones containing different recombinant plasmids were isolated and classified into five groups on the basis of their sensitivity to metronidazole. The clones were tested for nitrate reductase, pyruvate-ferredoxin oxidoreductase, and hydrogenase activities. DNA hybridization and restriction endonuclease mapping revealed that four of the C. acetobutylicum insert DNA fragments on recombinant plasmids were linked in an 11.1-kb chromosomal fragment. DNA sequencing and amino acid homology studies indicated that this DNA fragment contained a flavodoxin gene which encoded a protein of 160 amino acids that activated metronidazole and made the E. coli F19 mutant very sensitive to metronidazole. The flavodoxin and hydrogenase genes which are involved in electron transfer systems were linked on the 11.1-kb DNA fragment from C. acetobutylicum. Images PMID:1991710
NASA Astrophysics Data System (ADS)
Thatribud, Abdulmutta; Pengpan, Teparksorn
2014-09-01
In this work, band gaps of the delafossite Cu-based transparent conducting oxides CuMO2 (M =B,Al,Ga,In) are calculated by density functional theory (DFT) implemented with many-body perturbation theory (MBPT) based on quasiparticle self-consistent GW approximation (QPscGW) and with Tran-Blaha's modified Becke-Johnson functional (DFT-TB09). Their band gaps are explicitly improved from DFT within local density approximation (LDA). Their optical absorption spectra are also calculated by solving Bethe-Salpeter equation (BSE) that includes the electron-hole correlation effect; they show strong excitonic peaks.
Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects.
Liu, Yuanyue; Xiao, Hai; Goddard, William A
2016-05-11
Two-dimensional (2D) halide perovskites are emerging as promising candidates for nanoelectronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact material properties. In contrast to other popular 2D semiconductors (e.g., transition metal dichalcogenides MX2) for which defects typically induce harmful traps, we show that the electronic activities of defects in 2D perovskites are significantly tunable. For example, even with a fixed lattice orientation one can change the synthesis conditions to convert a line defect (edge or grain boundary) from electron acceptor to inactive site without deep gap states. We show that this difference originates from the enhanced ionic bonding in these perovskites compared with MX2. The donors tend to have high formation energies and the harmful defects are difficult to form at a low halide chemical potential. Thus, we unveil unique properties of defects in 2D perovskites and suggest practical routes to improve them. PMID:27100910
Single-Molecule Electronic Monitoring of DNA Polymerase Activity
NASA Astrophysics Data System (ADS)
Marushchak, Denys O.; Pugliese, Kaitlin M.; Turvey, Mackenzie W.; Choi, Yongki; Gul, O. Tolga; Olsen, Tivoli J.; Rajapakse, Arith J.; Weiss, Gregory A.; Collins, Philip G.
Single-molecule techniques can reveal new spatial and kinetic details of the conformational changes occurring during enzymatic catalysis. Here, we investigate the activity of DNA polymerases using an electronic single-molecule technique based on carbon nanotube transistors. Single molecules of the Klenow fragment (KF) of polymerase I were conjugated to the transistors and then monitored via fluctuations in electrical conductance. Continuous, long-term monitoring recorded single KF molecules incorporating up to 10,000 new bases into single-stranded DNA templates. The duration of individual incorporation events was invariant across all analog and native nucleotides, indicating that the precise structure of different base pairs has no impact on the timing of incorporation. Despite similar timings, however, the signal magnitudes generated by certain analogs reveal alternate conformational states that do not occur with native nucleotides. The differences induced by these analogs suggest that the electronic technique is sensing KF's O-helix as it tests the stability of nascent base pairs.
Szenes, G.
2004-09-01
A linear scaling is found for intact biomolecules in the form of ln(Y/S{sub e})-1/S{sub e} where Y, and S{sub e} are the sputtering yield and the electronic stopping power, respectively. The law is in good agreement with the experimental data for valine, leucine, and insulin molecules in various charge states in a broad range of S{sub e}. The thermal spike model of the author is applied and the activation energies of desorption U are obtained from the slope of the semilogarithmic lines. U is considerably higher for neutral leucine molecules than for ions. The Coulomb contribution to U for molecular ions does not depend on S{sub e} in a broad range. During sputtering, the specific heat is approximately 10% of its room temperature value for valine and leucine.
Fosso-Tande, Jacob; Nguyen, Truong-Son; Gidofalvi, Gergely; DePrince, A Eugene
2016-05-10
A large-scale implementation of the complete active space self-consistent field (CASSCF) method is presented. The active space is described using the variational two-electron reduced-density-matrix (v2RDM) approach, and the algorithm is applicable to much larger active spaces than can be treated using configuration-interaction-driven methods. Density fitting or Cholesky decomposition approximations to the electron repulsion integral tensor allow for the simultaneous optimization of large numbers of external orbitals. We have tested the implementation by evaluating singlet-triplet energy gaps in the linear polyacene series and two dinitrene biradical compounds. For the acene series, we report computations that involve active spaces consisting of as many as 50 electrons in 50 orbitals and the simultaneous optimization of 1892 orbitals. For the dinitrene compounds, we find that the singlet-triplet gaps obtained from v2RDM-driven CASSCF with partial three-electron N-representability conditions agree with those obtained from configuration-interaction-driven approaches to within one-third of 1 kcal mol(-1). When enforcing only the two-electron N-representability conditions, v2RDM-driven CASSCF yields less accurate singlet-triplet energy gaps in these systems, but the quality of the results is still far superior to those obtained from standard single-reference approaches. PMID:27065086
Single cell activity reveals direct electron transfer in methanotrophic consortia.
McGlynn, Shawn E; Chadwick, Grayson L; Kempes, Christopher P; Orphan, Victoria J
2015-10-22
Multicellular assemblages of microorganisms are ubiquitous in nature, and the proximity afforded by aggregation is thought to permit intercellular metabolic coupling that can accommodate otherwise unfavourable reactions. Consortia of methane-oxidizing archaea and sulphate-reducing bacteria are a well-known environmental example of microbial co-aggregation; however, the coupling mechanisms between these paired organisms is not well understood, despite the attention given them because of the global significance of anaerobic methane oxidation. Here we examined the influence of interspecies spatial positioning as it relates to biosynthetic activity within structurally diverse uncultured methane-oxidizing consortia by measuring stable isotope incorporation for individual archaeal and bacterial cells to constrain their potential metabolic interactions. In contrast to conventional models of syntrophy based on the passage of molecular intermediates, cellular activities were found to be independent of both species intermixing and distance between syntrophic partners within consortia. A generalized model of electric conductivity between co-associated archaea and bacteria best fit the empirical data. Combined with the detection of large multi-haem cytochromes in the genomes of methanotrophic archaea and the demonstration of redox-dependent staining of the matrix between cells in consortia, these results provide evidence for syntrophic coupling through direct electron transfer. PMID:26375009
Single cell activity reveals direct electron transfer in methanotrophic consortia
NASA Astrophysics Data System (ADS)
McGlynn, Shawn E.; Chadwick, Grayson L.; Kempes, Christopher P.; Orphan, Victoria J.
2015-10-01
Multicellular assemblages of microorganisms are ubiquitous in nature, and the proximity afforded by aggregation is thought to permit intercellular metabolic coupling that can accommodate otherwise unfavourable reactions. Consortia of methane-oxidizing archaea and sulphate-reducing bacteria are a well-known environmental example of microbial co-aggregation; however, the coupling mechanisms between these paired organisms is not well understood, despite the attention given them because of the global significance of anaerobic methane oxidation. Here we examined the influence of interspecies spatial positioning as it relates to biosynthetic activity within structurally diverse uncultured methane-oxidizing consortia by measuring stable isotope incorporation for individual archaeal and bacterial cells to constrain their potential metabolic interactions. In contrast to conventional models of syntrophy based on the passage of molecular intermediates, cellular activities were found to be independent of both species intermixing and distance between syntrophic partners within consortia. A generalized model of electric conductivity between co-associated archaea and bacteria best fit the empirical data. Combined with the detection of large multi-haem cytochromes in the genomes of methanotrophic archaea and the demonstration of redox-dependent staining of the matrix between cells in consortia, these results provide evidence for syntrophic coupling through direct electron transfer.
Gosse, Laurent . E-mail: mauser@univie.ac.at
2006-01-01
This work is concerned with the semiclassical approximation of the Schroedinger-Poisson equation modeling ballistic transport in a 1D periodic potential by means of WKB techniques. It is derived by considering the mean-field limit of a N-body quantum problem, then K-multivalued solutions are adapted to the treatment of this weakly nonlinear system obtained after homogenization without taking into account for Pauli's exclusion principle. Numerical experiments display the behaviour of self-consistent wave packets and screening effects.
Improvement of chaperone activity of 2-Cys peroxiredoxin using electron beam
NASA Astrophysics Data System (ADS)
Hong, Sung Hyun; An, Byung Chull; Lee, Seung Sik; Lee, Jae Taek; Cho, Jae-Hyun; Jung, Hyun Suk; Chung, Byung Yeoup
2012-08-01
The peroxiredoxin protein expressed in Pseudomonas aeruginosa PAO1 (PaPrx) is a typical 2-cysteine peroxiredoxin that has dual functions as both a thioredoxin-dependent peroxidase and molecular chaperone. As the function of PaPrx is regulated by its structural status, in the present study, we examined the effects of electron beam radiation on the structural modifications of PaPrx, as well as changes to PaPrx peroxidase and chaperone functions. It was found that the chaperone activity of PaPrx was increased approximately 3- to 4-fold at 2 kGy when compared to non-irradiated PaPrx, while its peroxidase activity decreased. This corresponded to a shift from the low molecular weight PaPrx species that acts as a peroxidase to the high molecular weight complex that functions as a chaperone, as detected using polyacrylamide gel electrophoresis. We also investigated the influence of the electron beam on physical protein properties such as hydrophobicity and secondary structure. The exposure of the PaPrx hydrophobic domains in response to irradiation reached a peak at 2 kGy and then decreased in a dose-dependent manner at higher doses. In addition, the exposure of β-sheet and random coil elements on the surface of PaPrx was significantly increased following irradiation with an electron beam, whereas exposure of α-helix and turn elements was decreased. These results suggest that irradiated PaPrx may be a potential candidate for use in bio-engineering systems and various industrial applications, due to its enhanced chaperone activity.
Nano-fEM: Protein Localization Using Photo-activated Localization Microscopy and Electron Microscopy
Watanabe, Shigeki; Richards, Jackson; Hollopeter, Gunther; Hobson, Robert J.; Davis, Wayne M.; Jorgensen, Erik M.
2012-01-01
Mapping the distribution of proteins is essential for understanding the function of proteins in a cell. Fluorescence microscopy is extensively used for protein localization, but subcellular context is often absent in fluorescence images. Immuno-electron microscopy, on the other hand, can localize proteins, but the technique is limited by a lack of compatible antibodies, poor preservation of morphology and because most antigens are not exposed to the specimen surface. Correlative approaches can acquire the fluorescence image from a whole cell first, either from immuno-fluorescence or genetically tagged proteins. The sample is then fixed and embedded for electron microscopy, and the images are correlated 1-3. However, the low-resolution fluorescence image and the lack of fiducial markers preclude the precise localization of proteins. Alternatively, fluorescence imaging can be done after preserving the specimen in plastic. In this approach, the block is sectioned, and fluorescence images and electron micrographs of the same section are correlated 4-7. However, the diffraction limit of light in the correlated image obscures the locations of individual molecules, and the fluorescence often extends beyond the boundary of the cell. Nano-resolution fluorescence electron microscopy (nano-fEM) is designed to localize proteins at nano-scale by imaging the same sections using photo-activated localization microscopy (PALM) and electron microscopy. PALM overcomes the diffraction limit by imaging individual fluorescent proteins and subsequently mapping the centroid of each fluorescent spot 8-10. We outline the nano-fEM technique in five steps. First, the sample is fixed and embedded using conditions that preserve the fluorescence of tagged proteins. Second, the resin blocks are sectioned into ultrathin segments (70-80 nm) that are mounted on a cover glass. Third, fluorescence is imaged in these sections using the Zeiss PALM microscope. Fourth, electron dense structures are imaged
Micro- and Nanostructured Materials for Active Devices and Molecular Electronics
Martin, Peter M.; Graff, Gordon L.; Gross, Mark E.; Burrows, Paul E.; Bennett, Wendy D.; Mast, Eric S.; Hall, Michael G.; Bonham, Charles C.; Zumhoff, Mac R.; Williford, Rick E.
2003-10-01
Traditional single layer barrier coatings are not adequate in preventing degradation of the performance of organic molecular electronic and other active devices. Most advanced devices used in display technology now consist of micro and nanostructured small molecule, polymer and inorganic coatings with thin high reactive group 1A metals. This includes organic electronics such as organic light emitting devices (OLED). The lifetimes of these devices rapidly degrades when they are exposed to atmospheric oxygen and water vapor. Thin film photovoltaics and batteries are also susceptible to degradation by moisture and oxygen. Using in-line coating techniques we apply a composite nanostructured inorganic/polymer thin film barrier that restricts moisture and oxygen permeation to undetectable levels using conventional permeation test equipment. We describe permeation mechanisms for this encapsulation coating and flat panel display and other device applications. Permeation through the multilayer barrier coating is defect and pore limited and can be described by Knudsen diffusion involving a long and tortuous path. Device lifetime is also enhanced by the long lag times required to reach the steady state flux regime. Permeation rates in the range of 10-6 cc,g/m2/d have been achieved and OLED device lifetimes. The structure is robust, yet flexible. The resulting device performance and lifetimes will also be described. The barrier film can be capped with a thin film of transparent conductive oxide yielding an engineered nanostructured device for next generation, rugged, lightweight or flexible displays. This enables, for the first time, thin film encapsulation of emissive organic displays.
Campo, Shelly; Janz, Kathleen F; Eckler, Petya; Yang, Jingzhen; Snetselaar, Linda G; Signorini, Alessio
2013-01-01
Background Twitter is a widely used social medium. However, its application in promoting health behaviors is understudied. Objective In order to provide insights into designing health marketing interventions to promote physical activity on Twitter, this exploratory infodemiology study applied both social cognitive theory and the path model of online word of mouth to examine the distribution of different electronic word of mouth (eWOM) characteristics among personal tweets about physical activity in the United States. Methods This study used 113 keywords to retrieve 1 million public tweets about physical activity in the United States posted between January 1 and March 31, 2011. A total of 30,000 tweets were randomly selected and sorted based on numbers generated by a random number generator. Two coders scanned the first 16,100 tweets and yielded 4672 (29.02%) tweets that they both agreed to be about physical activity and were from personal accounts. Finally, 1500 tweets were randomly selected from the 4672 tweets (32.11%) for further coding. After intercoder reliability scores reached satisfactory levels in the pilot coding (100 tweets separate from the final 1500 tweets), 2 coders coded 750 tweets each. Descriptive analyses, Mann-Whitney U tests, and Fisher exact tests were performed. Results Tweets about physical activity were dominated by neutral sentiments (1270/1500, 84.67%). Providing opinions or information regarding physical activity (1464/1500, 97.60%) and chatting about physical activity (1354/1500, 90.27%) were found to be popular on Twitter. Approximately 60% (905/1500, 60.33%) of the tweets demonstrated users’ past or current participation in physical activity or intentions to participate in physical activity. However, social support about physical activity was provided in less than 10% of the tweets (135/1500, 9.00%). Users with fewer people following their tweets (followers) (P=.02) and with fewer accounts that they followed (followings) (P=.04
Mezey, Paul G
2014-09-16
Conspectus Just as complete molecules have no boundaries and have "fuzzy" electron density clouds approaching zero density exponentially at large distances from the nearest nucleus, a physically justified choice for electron density fragments exhibits similar behavior. Whereas fuzzy electron densities, just as any fuzzy object, such as a thicker cloud on a foggy day, do not lend themselves to easy visualization, one may partially overcome this by using isocontours. Whereas a faithful representation of the complete fuzzy density would need infinitely many such isocontours, nevertheless, by choosing a selected few, one can still obtain a limited pictorial representation. Clearly, such images are of limited value, and one better relies on more complete mathematical representations, using, for example, density matrices of fuzzy fragment densities. A fuzzy density fragmentation can be obtained in an exactly additive way, using the output from any of the common quantum chemical computational techniques, such as Hartree-Fock, MP2, and various density functional approaches. Such "fuzzy" electron density fragments properly represented have proven to be useful in a rather wide range of applications, for example, (a) using them as additive building blocks leading to efficient linear scaling macromolecular quantum chemistry computational techniques, (b) the study of quantum chemical functional groups, (c) using approximate fuzzy fragment information as allowed by the holographic electron density theorem, (d) the study of correlations between local shape and activity, including through-bond and through-space components of interactions between parts of molecules and relations between local molecular shape and substituent effects, (e) using them as tools of density matrix extrapolation in conformational changes, (f) physically valid averaging and statistical distribution of several local electron densities of common stoichiometry, useful in electron density databank mining, for
NASA Astrophysics Data System (ADS)
Bolaji, O. S.; Adeniyi, J. O.; Radicella, S. M.; Doherty, P. H.
2012-01-01
Slant total electron content (STEC) data measured by the Global Positioning System receiver at Ilorin, Nigeria, with geographical coordinates 8.47°N, 4.68°E for the year 2009 (a low-activity year) was used to study the diurnal, monthly standard deviation and monthly median value of total electron content (TEC). The vertical total electron content (VTEC) values are estimated from the STEC data. The thin shell approximation with an ionospheric shell height of 350 km was used for the analysis. The diurnal variation of VTEC (DTEC) and its corresponding monthly median variation (MTEC) shows a minimum at presunrise between the hours of 05:00 and 06:00 LT. The DTEC values show a maximum variation range from ˜24 to ˜34 total electron content unit (TECU). The daytime maximum TEC values observed in all the months were broad with a slight daytime depression in May, June, July, and November. The maximum variation of MTEC after slight daytime depression is greater than its variation before the slight daytime depression in the months affected with the month of July as exception. The slight daytime depression was lowest in the month of May and has a value of 0.99 TECU. A postsunset decrease at 20:00 LT with corresponding enhancement 2 h later was observed in the month of March. This post sunset decrease and enhancement in the month of March could be a strong indicator of the abrupt onset of scintillations, plasma bubbles, and spread F phenomenon. The monthly standard deviation depicts summary behavior of all the diurnal variations in each month. Annual and seasonal variations were also investigated.
NASA Astrophysics Data System (ADS)
Medeiros, Subenia; Araujo, Maeva
2015-03-01
The structural, electronic, vibrational, and optical properties of perovskite CaTiO3 in the cubic, orthorhombic, and tetragonal phase are calculated in the framework of density functional theory (DFT) with different exchange-correlation potentials by CASTEP package. The calculated band structure shows an indirect band gap of 1.88 eV at the Γ-R points in the Brillouin zone to the cubic structure, a direct band gap of 2.41 eV at the Γ- Γ points to the orthorhombic structure, and an indirect band gap of 2.31 eV at theM - Γ points to the tetragonal phase. It is still known that the CaTiO3 has a static dielectric constant that extrapolates to a value greater than 300 at zero temperature, and the dielectric response is dominated by low frequency (ν ~ 90cm-1) polar optical modes in which cation motion opposes oxygen motion. Our calculated lattice parameters, elastic constants, optical properties, and vibrational frequencies are found to be in good agreement with the available theoretical and experimental values. The results for the effective mass in the electron and hole carriers are also presented in this work.
NASA Astrophysics Data System (ADS)
Minjeaud, Sebastian; Pasquetti, Richard
2016-09-01
Due to the extreme conditions required to produce energy by nuclear fusion in tokamaks, simulating the plasma behavior is an important but challenging task. We focus on the edge part of the plasma, where fluid approaches are probably the best suited, and our approach relies on the Braginskii ion-electron model. Assuming that the electric field is electrostatic, this yields a set of 10 strongly coupled and non-linear conservation equations that exhibit multiscale and anisotropy features. The computational domain is a torus of complex geometrical section, that corresponds to the divertor configuration, i.e. with an "X-point" in the magnetic surfaces. To capture the complex physics that is involved, high order methods are used: The time-discretization is based on a Strang splitting, that combines implicit and explicit high order Runge-Kutta schemes, and the space discretization makes use of the spectral element method in the poloidal plane together with Fourier expansions in the toroidal direction. The paper thoroughly describes the algorithms that have been developed, provides some numerical validations of the key algorithms and exhibits the results of preliminary numerical experiments. In particular, we point out that the highest frequency of the system is intermediate between the ion and electron cyclotron frequencies.
Discharge Chamber Primary Electron Modeling Activities in Three-Dimensions
NASA Technical Reports Server (NTRS)
Steuber, Thomas J.
2004-01-01
Designing discharge chambers for ion thrusters involves many geometric configuration decisions. Various decisions will impact discharge chamber performance with respect to propellant utilization efficiency, ion production costs, and grid lifetime. These hardware design decisions can benefit from the assistance of computational modeling. Computational modeling for discharge chambers has been limited to two-dimensional codes that leveraged symmetry for interpretation into three-dimensional analysis. This paper presents model development activities towards a three-dimensional discharge chamber simulation to aid discharge chamber design decisions. Specifically, of the many geometric configuration decisions toward attainment of a worthy discharge chamber, this paper focuses on addressing magnetic circuit considerations with a three-dimensional discharge chamber simulation as a tool. With this tool, candidate discharge chamber magnetic circuit designs can be analyzed computationally to gain insight into factors that may influence discharge chamber performance such as: primary electron loss width in magnetic cusps, cathode tip position with respect to the low magnetic field volume, definition of a low magnetic field region, and maintenance of a low magnetic field region across the grid span. Corroborating experimental data will be obtained from mockup hardware tests. Initially, simulated candidate magnetic circuit designs will resemble previous successful thruster designs. To provide opportunity to improve beyond previous performance benchmarks, off-design modifications will be simulated and experimentally tested.
Federal Register 2010, 2011, 2012, 2013, 2014
2013-01-16
... Agency Information Collection Activities; Comment Request; Formula Grant for the Electronic Application... of Collection: Formula Grant for the Electronic Application System for Indian Education (EASIE). OMB... the Department of Education (ED) requests clearance for the Indian Education Formula Grant...
Tamborrino, Massimiliano
2016-06-01
The first passage time density of a diffusion process to a time varying threshold is of primary interest in different fields. Here, we consider a Brownian motion in presence of an exponentially decaying threshold to model the neuronal spiking activity. Since analytical expressions of the first passage time density are not available, we propose to approximate the curved boundary by means of a continuous two-piecewise linear threshold. Explicit expressions for the first passage time density towards the new boundary are provided. First, we introduce different approximating linear thresholds. Then, we describe how to choose the optimal one minimizing the distance to the curved boundary, and hence the error in the corresponding passage time density. Theoretical means, variances and coefficients of variation given by our method are compared with empirical quantities from simulated data. Moreover, a further comparison with firing statistics derived under the assumption of a small amplitude of the time-dependent change in the threshold, is also carried out. Finally, maximum likelihood and moment estimators of the parameters of the model are derived and applied on simulated data. PMID:27106189
Photon-activated electron hopping in a single-electron trap enhanced by Josephson radiation
NASA Astrophysics Data System (ADS)
Lotkhov, S. V.; Jalali-Jafari, B.; Zorin, A. B.
2016-04-01
Using a Josephson junction interferometer (DC SQUID) as a microwave source for irradiating a single-electron trap, both devices fabricated on the same chip, we study the process of photon-assisted tunneling as an effective mechanism of single photon detection. High sensitivity down to a very small oscillation amplitude v J ˜ 10 nV ≪ E act ≲ h f J and down to low photon absorption rates Γph ˜ (1-50) Hz, as well as a clear threshold type of operation with an activation energy Eact ˜ 400 μeV, is demonstrated for the trap with respect to the microwave photons of frequency fJ ˜ (100-200) GHz. Tunable generation is demonstrated with respect to the power and frequency of the microwave signal produced by the SQUID source biased within the subgap voltage range. A much weaker effect is observed at the higher junction voltages along the quasiparticle branch of the I-V curve; this response mostly appears due to the recombination phonons.
12 CFR 7.5003 - Composite authority to engage in electronic activities.
Code of Federal Regulations, 2011 CFR
2011-01-01
... 12 Banks and Banking 1 2011-01-01 2011-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...
12 CFR 7.5003 - Composite authority to engage in electronic activities.
Code of Federal Regulations, 2012 CFR
2012-01-01
... 12 Banks and Banking 1 2012-01-01 2012-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...
12 CFR 7.5003 - Composite authority to engage in electronic activities.
Code of Federal Regulations, 2013 CFR
2013-01-01
... 12 Banks and Banking 1 2013-01-01 2013-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...
12 CFR 7.5003 - Composite authority to engage in electronic activities.
Code of Federal Regulations, 2014 CFR
2014-01-01
... 12 Banks and Banking 1 2014-01-01 2014-01-01 false Composite authority to engage in electronic activities. 7.5003 Section 7.5003 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY BANK ACTIVITIES AND OPERATIONS Electronic Activities § 7.5003 Composite authority to engage...
Using Electronic Neutron Generators in Active Interrogation to Detect Shielded Fissionable Material
D. L. Chichester; E. H. Seabury
2008-10-01
Experiments have been performed at Idaho National Laboratory to study methodology and instrumentation for performing neutron active interrogation die-away analyses for the purpose of detecting shielded fissionable material. Here we report initial work using a portable DT electronic neutron generator with a He-3 fast neutron detector to detect shielded fissionable material including >2 kg quantities of enriched uranium and plutonium. Measurements have been taken of bare material as well as of material hidden within a large plywood cube. Results from this work have demonstrated the efficacy of the die-away neutron measurement technique for quickly detecting the presence of special nuclear material hidden within plywood shields by analyzing the time dependent neutron signals in-between neutron generator pulses. Using a DT electronic neutron generator operating at 300 Hz with a yield of approximately 0.36 x 10**8 neutrons per second, 2.2 kg of enriched uranium hidden within a 0.60 m x 0.60 m x 0.70 m volume of plywood was positively detected with a measurement signal 2-sigma above the passive background within 1 second. Similarly, for a 500 second measurement period a lower detection limit of approaching the gram level could be expected with the same simple set-up.
Ruas, Alexandre; Simonin, Jean-Pierre; Turq, Pierre; Moisy, Philippe
2005-12-01
This work is aimed at a description of the thermodynamic properties of actinide salt solutions at high concentration. The predictive capability of the binding mean spherical approximation (BIMSA) theory to describe the thermodynamic properties of electrolytes is assessed in the case of aqueous solutions of lanthanide(III) nitrate and chloride salts. Osmotic coefficients of cerium(III) nitrate and chloride were calculated from other lanthanide(III) salts properties. In parallel, concentrated binary solutions of cerium nitrate were prepared in order to measure experimentally its water activity and density as a function of concentration, at 25 degrees C. Water activities of several binary solutions of cerium chloride were also measured to check existing data on this salt. Then, the properties of cerium chloride and cerium nitrate solutions were compared within the BIMSA model. Osmotic coefficient values for promethium nitrate and promethium chloride given by this theory are proposed. Finally, water activity measurements were made to examine the fact that the ternary system Ce(NO3)3/HNO3/H2O and the quaternary system Ce(NO3)3/HNO3/N2H5NO3/H2O may be regarded as "simple solutions" (in the sense of Zdanovskii and Mikulin). PMID:16854002
Effectiveness of Electronic Textbooks with Embedded Activities on Student Learning
ERIC Educational Resources Information Center
Porter, Paula L.
2010-01-01
Current versions of electronic textbooks mimic the format and structure of printed textbooks; however, the electronic capabilities of these new versions of textbooks offer the potential of embedding interactive features of web-based learning within the context of a textbook. This dissertation research study was conducted to determine if student…
Communication: Improved pair approximations in local coupled-cluster methods
Schwilk, Max; Werner, Hans-Joachim; Usvyat, Denis
2015-03-28
In local coupled cluster treatments the electron pairs can be classified according to the magnitude of their energy contributions or distances into strong, close, weak, and distant pairs. Different approximations are introduced for the latter three classes. In this communication, an improved simplified treatment of close and weak pairs is proposed, which is based on long-range cancellations of individually slowly decaying contributions in the amplitude equations. Benchmark calculations for correlation, reaction, and activation energies demonstrate that these approximations work extremely well, while pair approximations based on local second-order Møller-Plesset theory can lead to errors that are 1-2 orders of magnitude larger.
Holbrook, Robert J.; Weinberg, David J.; Peterson, Mark D.; Weiss, Emily A.; Meade, Thomas J.
2015-01-01
We describe a mechanism of light activation that initiates protein inhibitory action of a biologically inert Co(III) Schiff base (Co(III)-sb) complex. Photoinduced electron transfer (PET) occurs from a Ru(II) bipyridal complex to a covalently attached Co(III) complex and is gated by conformational changes that occur in tens of nanoseconds. Reduction of the Co(III)-sb by PET initiates displacement of the inert axial imidazole ligands, promoting coordination to active site histidines of α-thrombin. Upon exposure to 455 nm light, the rate of ligand exchange with 4-methylimidazole, a histidine mimic, increases by approximately 5-fold, as observed by NMR spectroscopy. Similarly, the rate of α-thrombin inhibition increases over 5-fold upon irradiation. These results convey a strategy for light activation of inorganic therapeutic agents through PET utilizing redox-active metal centers. PMID:25671465
NASA Astrophysics Data System (ADS)
Bordikar, M. R.; Scales, W. A.; Mahmoudian, A.; Kim, H.; Bernhardt, P. A.; Redmon, R.; Samimi, A. R.; Brizcinski, S.; McCarrick, M. J.
2014-01-01
Recently, narrowband emissions ordered near the H+ (proton) gyrofrequency (fcH) were reported in the stimulated electromagnetic emission (SEE) spectrum during active geomagnetic conditions. This work presents new observations and theoretical analysis of these recently discovered emissions. These emission lines are observed in the stimulated electromagnetic emission (SEE) spectrum when the transmitter is tuned near the second electron gyroharmonic frequency (2fce) during recent ionospheric modification experiments at the High Frequency Active Auroral Research (HAARP) facility near Gakona, Alaska. The spectral lines are typically shifted below and above the pump wave frequency by harmonics of a frequency roughly 10% less than fcH (≈ 800 Hz) with a narrow emission bandwidth less than the O+ gyrofrequency (≈ 50 Hz). However, new observations and analysis of emission lines ordered by a frequency approximately 10% greater than fcH are presented here for the first time as well. The interaction altitude for the heating for all the observations is in the range of 160 km up to 200 km. As described previously, proton precipitation due to active geomagnetic conditions is considered as the reason for the presence of H+ ions known to be a minor background constituent in this altitude region. DMSP satellite observations over HAARP during the heating experiments and ground-based magnetometer and riometer data validate active geomagnetic conditions. The theory of parametric decay instability in multi-ion component plasma including H+ ions as a minority species described in previous work is expanded in light of simultaneously observed preexisting SEE features to interpret the newly reported observations. Impact of active geomagnetic conditions on the SEE spectrum as a diagnostic tool for proton precipitation event characterization is discussed.
Electron bunching in a Penning trap and accelerating process for CO2 gas mixture active medium
NASA Astrophysics Data System (ADS)
Tian, Xiu-Fang; Wu, Cong-Feng; Jia, Qi-Ka
2015-12-01
In PASER (particle acceleration by stimulated emission of radiation), in the presence of an active medium incorporated in a Penning trap, moving electrons can become bunched, and as they get enough energy, they escape the trap forming an optical injector. These bunched electrons can enter the next PASER section filled with the same active medium to be accelerated. In this paper, electron dynamics in the presence of a gas mixture active medium incorporated in a Penning trap is analyzed by developing an idealized 1D model. We evaluate the energy exchange occurring as the train of electrons traverses into the next PASER section. The results show that the oscillating electrons can be bunched at the resonant frequency of the active medium. The influence of the trapped time and population inversion are analyzed, showing that the longer the electrons are trapped, the more energy from the medium the accelerated electrons get, and with the increase of population inversion, the decelerated electrons are virtually unchanged but the accelerated electrons more than double their peak energy values. The simulation results show that the gas active medium needs a lower population inversion to bunch the electrons compared to a solid active medium, so the experimental conditions can easily be achieved. Supported by National Natural Science Foundation of China (10675116) and Major State Basic Research Development Programme of China (2011CB808301)
Dissociative simple ionization of two active electron diatomic systems by fast electron impact
NASA Astrophysics Data System (ADS)
Lahmidi, N.; Joulakian, B.
2005-01-01
The dissociative (e, 2e) ionization of diatomic hydrogen and lithium by fast electrons is studied theoretically as a vertical transition from the lowest vibrational and rotational level of the fundamental electronic state 1Σ+g of H2 (and Li2) to the first dissociative 2Σu state of H2+ (and Li2+). After verification of the perturbative procedure in the non-dissociative case, for which experimental and theoretical results exist, the variation of the multiply differential cross section of the dissociative ionization is studied in a variety of situations to show the particularities of this process and motivate actually realizable complete experiments, which can detect the scattered and ejected electrons in coincidence with the bare detached nucleus. Our results show that the dynamically well understood behaviour in the case of simple (e, 2e) ionization breaks down in the dissociative case, because of the increasing influence of the electron-electron correlation of the two target electrons.
Stochastic resonance in passive and active electronic circuits
Anishchenko, V.S.; Khovanov, I.A.; Shulgin, B.V.
1996-06-01
The phenomenon of stochastic resonance in a bistable system modeling overdamped oscillator is studied by numerical simulations and experiments. Experimental data are compared with theoretical results. Stochastic resonance in Chua{close_quote}s circuit is investigated in detail for different regimes of its own dynamics. The main characteristics of stochastic resonance for different regimes under the adiabatic approximation are compared. {copyright} {ital 1996 American Institute of Physics.}
Rasin, A.
1994-04-01
We discuss the idea of approximate flavor symmetries. Relations between approximate flavor symmetries and natural flavor conservation and democracy models is explored. Implications for neutrino physics are also discussed.
Activity Dependent Global Model of Electron Loss inside the Plasmasphere
NASA Astrophysics Data System (ADS)
Orlova, K.; Spasojevic, M.; Shprits, Y.
2014-12-01
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 Kp, L, and magnetic latitude (λ) for the dayside (6
Development of a novel electron source for active space experiments
NASA Astrophysics Data System (ADS)
Everding, Daniel
2013-01-01
Recent advances in light emitting diode (LED) technology have facilitated a potential remedy to the problems plaguing filament based electron sources. Using spaceworthy LEDs, the photoelectron cathode and its progenitor the ultraviolet cathode (UVC) take advantage of the photoelectric effect to produce electrons for space based experiments. To produce these devices, two species of LED, each producing either ultraviolet or visible radiation, were collected and tested to determine potential photocurrent output. Additionally, materials with requisite photoemission characteristics were collected and tested in vacuum with the LEDs to assess their usefulness as photoelectron sources. Furthermore, circuitry and computer software was compiled, tested, and refined to control the experimental and custodial duties of the UVC and photoelectron cathode while deployed as an electron source in space.
ESTIMATION OF ELECTRON AFFINITY BASED ON STRUCTURE ACTIVITY RELATIONSHIPS
Electron affinity for a wide range of organic molecules was calculated from molecular structure using the chemical reactivity models developed in SPARC. hese models are based on fundamental chemical structure theory applied to the prediction of chemical reactivities for organic m...
Electron-beam activated thermal sputtering of thermoelectric materials.
Wu, J.; He, J.; Han, M-K.; Sootsman, J. R.; Girard, S.; Arachchige, I. U.; Kanatzidis, M. G.; Dravid, V. P.
2011-08-01
Thermoelectricity and Seebeck effect have long been observed and validated in bulk materials. With the development of advanced tools of materials characterization, here we report the first observation of such an effect in the nanometer scale: in situ directional sputtering of several thermoelectric materials inside electron microscopes. The temperature gradient introduced by the electron beam creates a voltage-drop across the samples, which enhances spontaneous sputtering of specimen ions. The sputtering occurs along a preferential direction determined by the direction of the temperature gradient. A large number of nanoparticles form and accumulate away from the beam location as a result. The sputtering and re-crystallization are found to occur at temperatures far below the melting points of bulk materials. The sputtering occurs even when a liquid nitrogen cooling holder is used to keep the overall temperature at -170 C. This unique phenomenon that occurred in the nanometer scale may provide useful clues to understanding the mechanism of thermoelectric effect.
Electron-beam activated thermal sputtering of thermoelectric materials
Wu Jinsong; Dravid, Vinayak P.; He Jiaqing; Han, Mi-Kyung; Sootsman, Joseph R.; Girard, Steven; Arachchige, Indika U.; Kanatzidis, Mercouri G.
2011-08-15
Thermoelectricity and Seebeck effect have long been observed and validated in bulk materials. With the development of advanced tools of materials characterization, here we report the first observation of such an effect in the nanometer scale: in situ directional sputtering of several thermoelectric materials inside electron microscopes. The temperature gradient introduced by the electron beam creates a voltage-drop across the samples, which enhances spontaneous sputtering of specimen ions. The sputtering occurs along a preferential direction determined by the direction of the temperature gradient. A large number of nanoparticles form and accumulate away from the beam location as a result. The sputtering and re-crystallization are found to occur at temperatures far below the melting points of bulk materials. The sputtering occurs even when a liquid nitrogen cooling holder is used to keep the overall temperature at -170 deg. C. This unique phenomenon that occurred in the nanometer scale may provide useful clues to understanding the mechanism of thermoelectric effect.
Active parallel redundancy for electronic integrator-type control circuits
NASA Technical Reports Server (NTRS)
Peterson, R. A.
1971-01-01
Circuit extends concept of redundant feedback control from type-0 to type-1 control systems. Inactive channels are slaves to the active channel, if latter fails, it is rejected and slave channel is activated. High reliability and elimination of single-component catastrophic failure are important in closed-loop control systems.
An electronic control for an electrohydraulic active control landing gear for the F-4 aircraft
NASA Technical Reports Server (NTRS)
Ross, I.
1982-01-01
A controller for an electrohydraulic active control landing gear was developed for the F-4 aircraft. A controller was modified for this application. Simulation results indicate that during landing and rollout over repaired bomb craters the active gear effects a force reduction, relative to the passive gear, or approximately 70%.
NASA Astrophysics Data System (ADS)
Gun'ko, V. M.; Zaulychnyy, Ya. V.; Ilkiv, B. I.; Zarko, V. I.; Nychiporuk, Yu. M.; Pakhlov, E. M.; Ptushinskii, Yu. G.; Leboda, R.; Skubiszewska-Zięba, J.
2011-11-01
Nanosilicas (A-50, A-300, A-500)/activated carbon (AC, SBET = 1520 m2/g) composites were prepared using short-term (5 min) mechanochemical activation (MCA) of powder mixtures in a microbreaker. Smaller silica nanoparticles of A-500 (average diameter dav = 5.5 nm) can more easily penetrate into broad mesopores and macropores of AC microparticles than larger nanoparticles of A-50 (dav = 52.4 nm) or A-300 (dav = 8.1 nm). After MCA of silica/AC, nanopores of non-broken AC nanoparticles remained accessible for adsorbed N2 molecules. According to ultra-soft X-ray emission spectra (USXES), MCA of silica/AC caused formation of chemical bonds Si-O-C; however, Si-C and Si-Si bonds were practically not formed. A decrease in intensity of OKα band in respect to CKα band of silica/AC composites with diminishing sizes of silica nanoparticles is due to both changes in the surface structure of particles and penetration of a greater number of silica nanoparticles into broad pores of AC microparticles and restriction of penetration depth of exciting electron beam into the AC particles.
When electron transfer meets electron transport in redox-active molecular nanojunctions.
Janin, Marion; Ghilane, Jalal; Lacroix, Jean-Christophe
2013-02-13
A scanning electrochemical microscope (SECM) was used to arrange two microelectrodes face-to-face separated by a micrometric gap. Polyaniline (PANI) was deposited electrochemically from the SECM tip side until it bridged the two electrodes. The junctions obtained were characterized by following the current through the PANI as a function of its electrochemical potential measured versus a reference electrode acting as a gate electrode in a solid-state transistor. PANI nanojunctions showed conductances below 100 nS in the oxidized state, indicating control of the charge transport within the whole micrometric gap by a limited number of PANI wires. The SECM configuration makes it possible to observe in the same experiment and in the same current range the electron-transfer and electron-transport processes. These two phenomena are distinguished here and characterized by following the variation of the current with the bias voltage and the scan rate. The electron-transfer current changes with the scan rate, while the charge-transport current varies with the bias voltage. Finally, despite the initially micrometric gap, a junction where the conductance is controlled by a single oligoaniline strand is achieved. PMID:23331168
CMOS Active Pixel Sensor Star Tracker with Regional Electronic Shutter
NASA Technical Reports Server (NTRS)
Yadid-Pecht, Orly; Pain, Bedabrata; Staller, Craig; Clark, Christopher; Fossum, Eric
1996-01-01
The guidance system in a spacecraft determines spacecraft attitude by matching an observed star field to a star catalog....An APS(active pixel sensor)-based system can reduce mass and power consumption and radiation effects compared to a CCD(charge-coupled device)-based system...This paper reports an APS (active pixel sensor) with locally variable times, achieved through individual pixel reset (IPR).
A new active solder for joining electronic components
SMITH,RONALD W.; VIANCO,PAUL T.; HERNANDEZ,CYNTHIA L.; LUGSCHEIDER,E.; RASS,I.; HILLEN,F.
2000-05-11
Electronic components and micro-sensors utilize ceramic substrates, copper and aluminum interconnect and silicon. The joining of these combinations require pre-metallization such that solders with fluxes can wet such combinations of metals and ceramics. The paper will present a new solder alloy that can bond metals, ceramics and composites. The alloy directly wets and bonds in air without the use flux or premetallized layers. The paper will present typical processing steps and joint microstructures in copper, aluminum, aluminum oxide, aluminum nitride, and silicon joints.
Colle, Renato; Embriaco, Davide; Massini, Michol; Simonucci, Stefano; Taioli, Simone
2004-10-01
Analytic expressions for the direct, resonant, and interference contributions to the differential cross section of a resonant Auger process, produced by the inner-shell photoionization of a linear molecule either 'fixed in space' or belonging to a gas of randomly oriented molecules, have been derived following Dill's procedures [Dill et al., Phys. Rev. Lett. 45, 1393 (1980)], but going beyond the two-step approximation. Angle-resolved Auger spectra of the C{sub 2}H{sub 2} molecule measured on top of the C 1s{yields}{pi}* resonance [Kivimaeki et al., J. Phys. B 30, 4279 (1997)] have been calculated together with asymmetry parameters, analyzing also the different contributions to the electron angular distributions.
NASA Technical Reports Server (NTRS)
Dutta, Soumitra
1988-01-01
A model for approximate spatial reasoning using fuzzy logic to represent the uncertainty in the environment is presented. Algorithms are developed which can be used to reason about spatial information expressed in the form of approximate linguistic descriptions similar to the kind of spatial information processed by humans. Particular attention is given to static spatial reasoning.
X-ray imaging of chemically active valence electrons during a pericyclic reaction
NASA Astrophysics Data System (ADS)
Bredtmann, Timm; Ivanov, Misha; Dixit, Gopal
2014-11-01
Time-resolved imaging of chemically active valence electron densities is a long-sought goal, as these electrons dictate the course of chemical reactions. However, X-ray scattering is always dominated by the core and inert valence electrons, making time-resolved X-ray imaging of chemically active valence electron densities extremely challenging. Here we demonstrate an effective and robust method, which emphasizes the information encoded in weakly scattered photons, to image chemically active valence electron densities. The degenerate Cope rearrangement of semibullvalene, a pericyclic reaction, is used as an example to visually illustrate our approach. Our work also provides experimental access to the long-standing problem of synchronous versus asynchronous bond formation and breaking during pericyclic reactions.
X-ray imaging of chemically active valence electrons during a pericyclic reaction
Bredtmann, Timm; Ivanov, Misha; Dixit, Gopal
2014-01-01
Time-resolved imaging of chemically active valence electron densities is a long-sought goal, as these electrons dictate the course of chemical reactions. However, X-ray scattering is always dominated by the core and inert valence electrons, making time-resolved X-ray imaging of chemically active valence electron densities extremely challenging. Here we demonstrate an effective and robust method, which emphasizes the information encoded in weakly scattered photons, to image chemically active valence electron densities. The degenerate Cope rearrangement of semibullvalene, a pericyclic reaction, is used as an example to visually illustrate our approach. Our work also provides experimental access to the long-standing problem of synchronous versus asynchronous bond formation and breaking during pericyclic reactions. PMID:25424639
Magnetic nanoparticle imaging using multiple electron paramagnetic resonance activation sequences
Coene, A. Dupré, L.; Crevecoeur, G.
2015-05-07
Magnetic nanoparticles play an important role in several biomedical applications such as hyperthermia, drug targeting, and disease detection. To realize an effective working of these applications, the spatial distribution of the particles needs to be accurately known, in a non-invasive way. Electron Paramagnetic Resonance (EPR) is a promising and sensitive measurement technique for recovering these distributions. In the conventional approach, EPR is applied with a homogeneous magnetic field. In this paper, we employ different heterogeneous magnetic fields that allow to stabilize the solution of the associated inverse problem and to obtain localized spatial information. A comparison is made between the two approaches and our novel adaptation shows an average increase in reconstruction quality by 5% and is 12 times more robust towards noise. Furthermore, our approach allows to speed up the EPR measurements while still obtaining reconstructions with an improved accuracy and noise robustness compared to homogeneous EPR.
NASA Technical Reports Server (NTRS)
Zdziarski, A. A.; Lightman, A. P.
1985-01-01
A nonthermal model for power-law X-ray and gamma-ray sources is considered. An initial, primary distribution of relativistic electrons is injected and cooled via Compton scattering of soft photons (produced either externally or by the synchrotron mechanism). The scattered photons, constituting a primary gamma-ray source, produce electron-positron pairs that act as a secondary electron injection, which in turn produce a secondary photon spectrum. Pairs formed by a part of the photon spectrum optically thin to pair production are taken into account. The distribution of particles and photons is obtained, and numerical results as well as analytical solutions to certain special cases are presented. For the case of a delta-function primary electron injection it is found that the photon spectrum in the X-ray region is well approximated by a power law, with the energy spectral index alpha(X) lying in the relatively narrow range 0.5-0.9 as the compactness parameter L(x)/R (where L(x) is the X-ray luminosity and R is the source radius) varies over many orders of magnitude. This is proposed as a possible mechanism to explain the universal X-ray spectra observed from active galactic nuclei.
Lichtenberg, C; Krummenacher, I
2016-08-21
Aminotroponiminates (atis) are shown to be redox-active ligands. Under strongly reducing conditions, the result of electron transfer can be controlled by the choice of the metal bound to the ati ligand. Either reversible electron transfer or a reductively induced dimerisation is observed. The latter reaction is (regio- and diastereo-) selective and chemically reversible. PMID:27452905
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A semi-quantitative scanning electron microscope (SEK) analytical technique has been developed to examine granular activated carbon (GAC) utilized as media for biomass attachment in liquid waste treatment (combined processes). he procedure allows for the objective monitoring, com...
NASA Astrophysics Data System (ADS)
Meredith, Nigel P.; Horne, Richard B.; Johnstone, Alan D.; Anderson, Roger R.
2000-06-01
The temporal evolution of electron distributions and associated wave activity following substorm injections in the inner magnetosphere are investigated using data from the CRRES satellite. Equatorial electron distributions and concomitant wave spectra outside the plasmapause on the nightside of the Earth are studied as a function of time since injection determined from the auroral-electrojet index (AE). The electron cyclotron harmonic (ECH) wave amplitudes are shown to be very sensitive to small modeling errors in the location of the magnetic equator. They are best understood at the ECH equator, defined by the local maximum in the ECH wave activity in the vicinity of the nominal magnetic equator, suggesting that the ECH equator is a better measure of the location of the true equator. Strong ECH and whistler mode wave amplitudes are associated with the injected distributions and at the ECH equator, in the region 6.0<=L<7.0, exponential fits reveal wave amplitude decay time constants of 6.3+/-1.2 and 4.6+/-0.7 hours, respectively. Pancake electron distributions are seen to develop from injected distributions that are nearly isotropic in velocity space and, in this region, are seen to form on a similar timescale of approximately 4 hours suggesting that both wave types are involved in their production. The timescale for pancake production and wave decay is comparable with the average time interval between substorm events so that the wave-particle interactions are almost continually present in this region leading to a continual supply of electrons to power the diffuse aurora. In the region 3.8<=L<6.0 the timescale for wave decay at the ECH equator is 2.3+/-0.6 and 1.1+/-0.2 hours for ECH waves and whistler mode waves respectively, although the pancakes in this region show no clear evolution as a function of time.
Electron beam injection during active experiments. II - Collisional effects
NASA Technical Reports Server (NTRS)
Winglee, R. M.
1990-01-01
During active beam experiments, the presence of high neutral densities at low altitudes and/or during thruster firings has been observed to modify the spacecraft charging and the properties of the beam. Two-dimensional (three-velocity) electromagnetic particle simulations with ionizing collisions incorporated are used to investigate the modification of the beam-plasma interaction as the neutral density is increased. It is shown that when the spacecraft is uniformly immersed in a neutral cloud, most of the ionization is produced by direct ionization by the beam and its secondaries, rather than via vehicle-induced or wave-induced ionization for the neutral densities considered.
Calculator Function Approximation.
ERIC Educational Resources Information Center
Schelin, Charles W.
1983-01-01
The general algorithm used in most hand calculators to approximate elementary functions is discussed. Comments on tabular function values and on computer function evaluation are given first; then the CORDIC (Coordinate Rotation Digital Computer) scheme is described. (MNS)
NASA Astrophysics Data System (ADS)
Kozlova, I. N.
2016-04-01
We propose a model of functional parameters drift for electronic devices, allowing predicting their lifetime. The method of model parameters estimation is developed. The developed model allows optimizing the accelerated tests modes, taking into account the complex impact of stress factors. The results are applicable for modern electronic devices with a failure rate less than 1 FIT. The results are applicable if the physical and chemical processes leading to electronic devices degradation have an activation mechanism; the activation process is due to the temperature.
NASA Astrophysics Data System (ADS)
Popa, Sorin G.; Shahinpoor, Mohsen
2001-08-01
A novel electronic device capable of sensing and monitoring the myoelectric, polarization wave and electromagnetic activities of the biological systems and in particular the human body is presented. It is known that all the physical and chemical processes within biological systems are associated with polarization, depolarization waves from the brain, neural signals and myoelectric processes that manifest themselves in ionic and dipole motion. The technology developed in our laboratory is based on certain charge motion sensitive electronics. The electronic system developed is capable of sensing the electromagnetic activities of biological systems. The information obtained is then processed by specialized software in order to interpret it from physical and chemical point of view.
NASA Technical Reports Server (NTRS)
Dutta, Soumitra
1988-01-01
Much of human reasoning is approximate in nature. Formal models of reasoning traditionally try to be precise and reject the fuzziness of concepts in natural use and replace them with non-fuzzy scientific explicata by a process of precisiation. As an alternate to this approach, it has been suggested that rather than regard human reasoning processes as themselves approximating to some more refined and exact logical process that can be carried out with mathematical precision, the essence and power of human reasoning is in its capability to grasp and use inexact concepts directly. This view is supported by the widespread fuzziness of simple everyday terms (e.g., near tall) and the complexity of ordinary tasks (e.g., cleaning a room). Spatial reasoning is an area where humans consistently reason approximately with demonstrably good results. Consider the case of crossing a traffic intersection. We have only an approximate idea of the locations and speeds of various obstacles (e.g., persons and vehicles), but we nevertheless manage to cross such traffic intersections without any harm. The details of our mental processes which enable us to carry out such intricate tasks in such apparently simple manner are not well understood. However, it is that we try to incorporate such approximate reasoning techniques in our computer systems. Approximate spatial reasoning is very important for intelligent mobile agents (e.g., robots), specially for those operating in uncertain or unknown or dynamic domains.
Approximate kernel competitive learning.
Wu, Jian-Sheng; Zheng, Wei-Shi; Lai, Jian-Huang
2015-03-01
Kernel competitive learning has been successfully used to achieve robust clustering. However, kernel competitive learning (KCL) is not scalable for large scale data processing, because (1) it has to calculate and store the full kernel matrix that is too large to be calculated and kept in the memory and (2) it cannot be computed in parallel. In this paper we develop a framework of approximate kernel competitive learning for processing large scale dataset. The proposed framework consists of two parts. First, it derives an approximate kernel competitive learning (AKCL), which learns kernel competitive learning in a subspace via sampling. We provide solid theoretical analysis on why the proposed approximation modelling would work for kernel competitive learning, and furthermore, we show that the computational complexity of AKCL is largely reduced. Second, we propose a pseudo-parallelled approximate kernel competitive learning (PAKCL) based on a set-based kernel competitive learning strategy, which overcomes the obstacle of using parallel programming in kernel competitive learning and significantly accelerates the approximate kernel competitive learning for large scale clustering. The empirical evaluation on publicly available datasets shows that the proposed AKCL and PAKCL can perform comparably as KCL, with a large reduction on computational cost. Also, the proposed methods achieve more effective clustering performance in terms of clustering precision against related approximate clustering approaches. PMID:25528318
NASA Astrophysics Data System (ADS)
Behzadi, Hadi; Roonasi, Payman; Assle taghipour, Khatoon; van der Spoel, David; Manzetti, Sergio
2015-07-01
The quantum chemical calculations at the DFT/B3LYP level of theory were carried out on seven quinoxaline compounds, which have been synthesized as anti-Mycobacterium tuberculosis agents. Three conformers were optimized for each compound and the lowest energy structure was found and used in further calculations. The electronic properties including EHOMO, ELUMO and related parameters as well as electron density around oxygen and nitrogen atoms were calculated for each compound. The relationship between the calculated electronic parameters and biological activity of the studied compounds were investigated. Six similar quinoxaline derivatives with possible more drug activity were suggested based on the calculated electronic descriptors. A mechanism was proposed and discussed based on the calculated electronic parameters and bond dissociation energies.
Development of self-assembling nanowires containing electronically active oligothiophenes
NASA Astrophysics Data System (ADS)
Tsai, Wei-Wen
This dissertation discusses the development of conductive one-dimensional nanowires from self-assembling oligothiophene molecules. Self-assembly has been demonstrated to be a promising alternative approach towards high performance, solution processable, and low-cost organic electronics. One of the many challenges in this field is the control of supramolecular morphologies of ordered structures containing pi-conjugated moieties. This research demonstrated several successful strategies to achieve self assembly of conductive nanowires using synergistic interactions combining pi stacking and hydrogen bonding. The first approach used was to develop a hairpin-shaped sexithiophene molecule, which features two arms of the conjugated structure. The diamidocyclohexyl headgroup of this molecule successfully directs the self-assembly from hydrogen bonding among the amides, forming high-aspect-ratio one-dimensional nanowires with well-defined diameters of 3.0 +/- 0.3 nm. The molecular orientation in the nanostructures promotes formation of sexithiophene H and J aggregates that facilitate efficient charge transport. Organic field-effect transistors were fabricated to reveal improved intrinsic hole mobility from films of the nanostructures, 3.46 x 10-6 cm2V-1s-1, which is one order of magnitude higher than films cast from unassembled molecules. Bulk heterojunction solar cells were developed from this molecule and fullerenes utilizing solution-phase fabrication methods. Intimate mix of the molecule and phenyl-C61-butyric acid methyl ester creates structured interfaces for efficient exciton splitting. The charge carrier mobilities of each material are improved by self-assembly in solution and thermal-energy assisted phase separation.The photovoltaic devices achieved the highest open-circuit voltage of 0.62 V, short-circuit current of 1.79 mA/cm2, fill factor of 35%, and power conversion efficiency of 0.48%. Another strategy to one-dimensional nanowires studied here involved the
ERIC Educational Resources Information Center
Floro, Josh N.; Dunton, Genevieve F.; Delfino, Ralph J.
2009-01-01
Convergent validity of accelerometer and electronic diary physical activity data was assessed in children with asthma. Sixty-two participants, ages 9-18 years, wore an accelerometer and reported their physical activity level in quarter-hour segments every 2 hr using the Ambulatory Diary Assessment (ADA). Moderate validity was found between…
Electronic Textiles as Disruptive Designs: Supporting and Challenging Maker Activities in Schools
ERIC Educational Resources Information Center
Kafai, Yasmin B.; Fields, Deborah A.; Searle, Kristin A.
2014-01-01
Electronic textiles are a part of the increasingly popular maker movement that champions existing do-it-yourself activities. As making activities broaden from Maker Faires and fabrication spaces in children's museums, science centers, and community organizations to school classrooms, they provide new opportunities for learning while…
Generalized Gradient Approximation Made Simple
Perdew, J.P.; Burke, K.; Ernzerhof, M.
1996-10-01
Generalized gradient approximations (GGA{close_quote}s) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present a simple derivation of a simple GGA, in which all parameters (other than those in LSD) are fundamental constants. Only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked. Improvements over PW91 include an accurate description of the linear response of the uniform electron gas, correct behavior under uniform scaling, and a smoother potential. {copyright} {ital 1996 The American Physical Society.}
Covariant approximation averaging
NASA Astrophysics Data System (ADS)
Shintani, Eigo; Arthur, Rudy; Blum, Thomas; Izubuchi, Taku; Jung, Chulwoo; Lehner, Christoph
2015-06-01
We present a new class of statistical error reduction techniques for Monte Carlo simulations. Using covariant symmetries, we show that correlation functions can be constructed from inexpensive approximations without introducing any systematic bias in the final result. We introduce a new class of covariant approximation averaging techniques, known as all-mode averaging (AMA), in which the approximation takes account of contributions of all eigenmodes through the inverse of the Dirac operator computed from the conjugate gradient method with a relaxed stopping condition. In this paper we compare the performance and computational cost of our new method with traditional methods using correlation functions and masses of the pion, nucleon, and vector meson in Nf=2 +1 lattice QCD using domain-wall fermions. This comparison indicates that AMA significantly reduces statistical errors in Monte Carlo calculations over conventional methods for the same cost.
Fast approximate motif statistics.
Nicodème, P
2001-01-01
We present in this article a fast approximate method for computing the statistics of a number of non-self-overlapping matches of motifs in a random text in the nonuniform Bernoulli model. This method is well suited for protein motifs where the probability of self-overlap of motifs is small. For 96% of the PROSITE motifs, the expectations of occurrences of the motifs in a 7-million-amino-acids random database are computed by the approximate method with less than 1% error when compared with the exact method. Processing of the whole PROSITE takes about 30 seconds with the approximate method. We apply this new method to a comparison of the C. elegans and S. cerevisiae proteomes. PMID:11535175
The Guiding Center Approximation
NASA Astrophysics Data System (ADS)
Pedersen, Thomas Sunn
The guiding center approximation for charged particles in strong magnetic fields is introduced here. This approximation is very useful in situations where the charged particles are very well magnetized, such that the gyration (Larmor) radius is small compared to relevant length scales of the confinement device, and the gyration is fast relative to relevant timescales in an experiment. The basics of motion in a straight, uniform, static magnetic field are reviewed, and are used as a starting point for analyzing more complicated situations where more forces are present, as well as inhomogeneities in the magnetic field -- magnetic curvature as well as gradients in the magnetic field strength. The first and second adiabatic invariant are introduced, and slowly time-varying fields are also covered. As an example of the use of the guiding center approximation, the confinement concept of the cylindrical magnetic mirror is analyzed.
Spectra of energetic electrons in teh space: dependence on solar activity
NASA Astrophysics Data System (ADS)
Mineev, Yu. V.
2001-08-01
The work examines the dataset of the energetic (0.1-6.0 MeV) electron fluxes and spectra measured on the Prognoz 4-10, IMP 6-8, Ohzora, Soho, and Intercosmos 19 satellites during solar cycles 21-23. The energetic electrons are treated to originate mainly from the Galaxy, the Sun, Jupiter and (in some cases) from the Earth s magnetosphere. The differential electron energy spectra throughout different solar activity cycles and their variations during solar minima and maxima are analyzed. The reasons for the variations in the electron energy spectra are discussed. Simultaneous measurements on near-Earth satellile IMP and Prognoz types showed, that the magnitoshere of Jupiter is a source of near to Earth electrons with energy > 0.3 MeV. The Earth magnetoshere serves a source of energetic electron fluxes. This phenomenon was determined with a help of measurements on anisotropy and asymmetry in fluxes on satellites Prognoz and Intercosmos series. During solar bursts conciderable increasing in electron fluxes with small and middle energies can be observed in the space. Satellites Prognoz and Ohzora for example registrated spectra of space electrons which originated from the Sun. Contribution of different sources into comulative electron spectra in dependence on a level of the solar activity was estimated as a result of series of experiments on a number of satellites.On the basis of measurements on satellites Prognoz, IMP, Ohzora and Soho characteristics of fluxes and spectra of energetic electrons in dependence of solar activity were predicted for 23-rd cycle.
Monotone Boolean approximation
Hulme, B.L.
1982-12-01
This report presents a theory of approximation of arbitrary Boolean functions by simpler, monotone functions. Monotone increasing functions can be expressed without the use of complements. Nonconstant monotone increasing functions are important in their own right since they model a special class of systems known as coherent systems. It is shown here that when Boolean expressions for noncoherent systems become too large to treat exactly, then monotone approximations are easily defined. The algorithms proposed here not only provide simpler formulas but also produce best possible upper and lower monotone bounds for any Boolean function. This theory has practical application for the analysis of noncoherent fault trees and event tree sequences.
NASA Astrophysics Data System (ADS)
Hajra, R.; Tsurutani, B.; Echer, E.
2015-12-01
Relativistic (E > 0.6, > 2.0, and > 4.0 MeV) electrons at geosynchronous orbit during solar cycle 23 are well-correlated with the intervals of high-intensity, long-duration, continuous AE activity (HILDCAA) events. Cluster-4 passes were examined for electromagnetic chorus waves in the 5 < L < 10 and 0 < MLT < 12 region. All the HILDCAA events under study were found to be characterized by enhanced whistler-mode chorus waves and flux enhancements of magnetospheric relativistic electrons of all three energies compared to the pre-event flux levels. CIR magnetic storms followed by HILDCAA events show almost the same relativistic electron signatures. It is concluded that the CIR storms have little to do with the acceleration of relativistic electrons. The response of the energetic electrons to HILDCAAs was found to vary with solar cycle phase. The initial electron fluxes were lower for events occurring during the ascending and solar maximum (AMAX) phases than for events occurring during the descending and solar minimum (DMIN) phases. The flux increases for the DMIN-phase events were > 50% larger than for the AMAX-phase events. It is concluded that electrons are accelerated to relativistic energies most often and most efficiently during the DMIN-phases of the solar cycle. Enhanced E > 0.6 MeV electron fluxes at geosynchronous orbit were first detected ~1 day after the statistical onset of HILDCAAs, E > 2.0 MeV electrons after ~1.5 days, and E > 4.0 MeV electrons after ~2.5 days. It is proposed that relativistic electrons are bootstrapped from high energy electrons: the E > 0.6 MeV electrons are accelerated from HILDCAA-injected E ~100 keV electrons, the E > 2.0 MeV electrons from the E > 0.6 MeV electron population, and consequently the E > 4.0 MeV electrons are accelerated from the E > 2.0 MeV population, etc. Relativistic electron acceleration and decay timescales will be provided for wave-particle investigators to attempt to match their models to empirically derived
NASA Astrophysics Data System (ADS)
Tang, Xuemei; Huang, Lulu; Zhang, Wenyang; Jiang, Ruowei; Zhong, Hongying
2015-03-01
Understanding of the dynamic process of laser-induced ultrafast electron tunneling is still very limited. It has been thought that the photo-catalytic reaction of adsorbents on the surface is either dependent on the number of resultant electron-hole pairs where excess energy is lost to the lattice through coupling with phonon modes, or dependent on irradiation photon wavelength. We used UV (355 nm) laser pulses to excite electrons from the valence band to the conduction band of titanium dioxide (TiO2), zinc oxide (ZnO) and bismuth cobalt zinc oxide (Bi2O3)0.07(CoO)0.03(ZnO)0.9 semiconductor nanoparticles with different photo catalytic properties. Photoelectrons are extracted, accelerated in a static electric field and eventually captured by charge deficient atoms of adsorbed organic molecules. A time-of-flight mass spectrometer was used to detect negative molecules and fragment ions generated by un-paired electron directed bond cleavages. We show that the probability of electron tunneling is determined by the strength of the static electric field and intrinsic electron mobility of semiconductors. Photo-catalytic dissociation or polymerization reactions of adsorbents are highly dependent on the kinetic energy of tunneling electrons as well as the strength of laser influx. By using this approach, photo-activities of phytohormones have been investigated.
Tang, Xuemei; Huang, Lulu; Zhang, Wenyang; Jiang, Ruowei; Zhong, Hongying
2015-01-01
Understanding of the dynamic process of laser-induced ultrafast electron tunneling is still very limited. It has been thought that the photo-catalytic reaction of adsorbents on the surface is either dependent on the number of resultant electron-hole pairs where excess energy is lost to the lattice through coupling with phonon modes, or dependent on irradiation photon wavelength. We used UV (355 nm) laser pulses to excite electrons from the valence band to the conduction band of titanium dioxide (TiO2), zinc oxide (ZnO) and bismuth cobalt zinc oxide (Bi2O3)0.07(CoO)0.03(ZnO)0.9 semiconductor nanoparticles with different photo catalytic properties. Photoelectrons are extracted, accelerated in a static electric field and eventually captured by charge deficient atoms of adsorbed organic molecules. A time-of-flight mass spectrometer was used to detect negative molecules and fragment ions generated by un-paired electron directed bond cleavages. We show that the probability of electron tunneling is determined by the strength of the static electric field and intrinsic electron mobility of semiconductors. Photo-catalytic dissociation or polymerization reactions of adsorbents are highly dependent on the kinetic energy of tunneling electrons as well as the strength of laser influx. By using this approach, photo-activities of phytohormones have been investigated. PMID:25749635
Approximating Integrals Using Probability
ERIC Educational Resources Information Center
Maruszewski, Richard F., Jr.; Caudle, Kyle A.
2005-01-01
As part of a discussion on Monte Carlo methods, which outlines how to use probability expectations to approximate the value of a definite integral. The purpose of this paper is to elaborate on this technique and then to show several examples using visual basic as a programming tool. It is an interesting method because it combines two branches of…
Multicriteria approximation through decomposition
Burch, C. |; Krumke, S.; Marathe, M.; Phillips, C.; Sundberg, E. |
1997-12-01
The authors propose a general technique called solution decomposition to devise approximation algorithms with provable performance guarantees. The technique is applicable to a large class of combinatorial optimization problems that can be formulated as integer linear programs. Two key ingredients of the technique involve finding a decomposition of a fractional solution into a convex combination of feasible integral solutions and devising generic approximation algorithms based on calls to such decompositions as oracles. The technique is closely related to randomized rounding. The method yields as corollaries unified solutions to a number of well studied problems and it provides the first approximation algorithms with provable guarantees for a number of new problems. The particular results obtained in this paper include the following: (1) The authors demonstrate how the technique can be used to provide more understanding of previous results and new algorithms for classical problems such as Multicriteria Spanning Trees, and Suitcase Packing. (2) They show how the ideas can be extended to apply to multicriteria optimization problems, in which they wish to minimize a certain objective function subject to one or more budget constraints. As corollaries they obtain first non-trivial multicriteria approximation algorithms for problems including the k-Hurdle and the Network Inhibition problems.
Multicriteria approximation through decomposition
Burch, C.; Krumke, S.; Marathe, M.; Phillips, C.; Sundberg, E.
1998-06-01
The authors propose a general technique called solution decomposition to devise approximation algorithms with provable performance guarantees. The technique is applicable to a large class of combinatorial optimization problems that can be formulated as integer linear programs. Two key ingredients of their technique involve finding a decomposition of a fractional solution into a convex combination of feasible integral solutions and devising generic approximation algorithms based on calls to such decompositions as oracles. The technique is closely related to randomized rounding. Their method yields as corollaries unified solutions to a number of well studied problems and it provides the first approximation algorithms with provable guarantees for a number of new problems. The particular results obtained in this paper include the following: (1) the authors demonstrate how the technique can be used to provide more understanding of previous results and new algorithms for classical problems such as Multicriteria Spanning Trees, and Suitcase Packing; (2) they also show how the ideas can be extended to apply to multicriteria optimization problems, in which they wish to minimize a certain objective function subject to one or more budget constraints. As corollaries they obtain first non-trivial multicriteria approximation algorithms for problems including the k-Hurdle and the Network Inhibition problems.