Quasi-particle entanglement: redefinition of the vacuum and reduced density matrix approach

International Nuclear Information System (INIS)

Samuelsson, P; Sukhorukov, E V; Buettiker, M

2005-01-01

A scattering approach to entanglement in mesoscopic conductors with independent fermionic quasi-particles is discussed. We focus on conductors in the tunnelling limit, where a redefinition of the quasi-particle vacuum transforms the wavefunction from a many-body product state of non-interacting particles to a state describing entangled two-particle excitations out of the new vacuum (Samuelsson, Sukhorukov and Buettiker 2003 Phys. Rev. Lett. 91 157002). The approach is illustrated with two examples: (i) a normal-superconducting system, where the transformation is made between Bogoliubov-de Gennes quasi-particles and Cooper pairs, and (ii) a normal system, where the transformation is made between electron quasi-particles and electron-hole pairs. This is compared to a scheme where an effective two-particle state is derived from the manybody scattering state by a reduced density matrix approach

Spectral function from Reduced Density Matrix Functional Theory

Science.gov (United States)

Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

2015-03-01

In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data.

Science.gov (United States)

Gueddida, Saber; Yan, Zeyin; Kibalin, Iurii; Voufack, Ariste Bolivard; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Gillon, Béatrice; Gillet, Jean-Michel

2018-04-28

In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO 3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO 3 crystal along the Ti-O 1 -Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

Energy Technology Data Exchange (ETDEWEB)

Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

2013-07-01

Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.

Reduced density-matrix functional theory: Correlation and spectroscopy.

Science.gov (United States)

Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P

2015-07-14

In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

Science.gov (United States)

Hoy, Erik P; Mazziotti, David A

2015-08-14

Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

Energy Technology Data Exchange (ETDEWEB)

Hoy, Erik P.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

2015-08-14

Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

Density-matrix formalism for the photoion-electron entanglement in atomic photoionization

International Nuclear Information System (INIS)

Radtke, T.; Fritzsche, S.; Surzhykov, A.

2006-01-01

The density-matrix theory, based on Dirac's relativistic equation, is applied for studying the entanglement between the photoelectron and residual ion in the course of the photoionization of atoms and ions. In particular, emphasis is placed on deriving the final-state density matrix of the overall system 'photoion+electron', including interelectronic effects and the higher multipoles of the radiation field. This final-state density matrix enables one immediately to analyze the change of entanglement as a function of the energy, angle and the polarization of the incoming light. Detailed computations have been carried out for the 5s photoionization of neutral strontium, leading to a photoion in a 5s 2 S J f =1/2 level. It is found that the photoion-electron entanglement decreases significantly near the ionization threshold and that, in general, it depends on both the photon energy and angle. The possibility to extract photoion-electron pairs with a well-defined degree of entanglement may have far-reaching consequences for quantum information and elsewhere

Reduction of multipartite qubit density matrixes to bipartite qubit density matrixes and criteria of partial separability of multipartite qubit density matrixes

OpenAIRE

Zhong, Zai-Zhe

2004-01-01

The partial separability of multipartite qubit density matrixes is strictly defined. We give a reduction way from N-partite qubit density matrixes to bipartite qubit density matrixes, and prove a necessary condition that a N-partite qubit density matrix to be partially separable is its reduced density matrix to satisfy PPT condition.

Time-dependent occupation numbers in reduced-density-matrix-functional theory: Application to an interacting Landau-Zener model

International Nuclear Information System (INIS)

Requist, Ryan; Pankratov, Oleg

2011-01-01

We prove that if the two-body terms in the equation of motion for the one-body reduced density matrix are approximated by ground-state functionals, the eigenvalues of the one-body reduced density matrix (occupation numbers) remain constant in time. This deficiency is related to the inability of such an approximation to account for relative phases in the two-body reduced density matrix. We derive an exact differential equation giving the functional dependence of these phases in an interacting Landau-Zener model and study their behavior in short- and long-time regimes. The phases undergo resonances whenever the occupation numbers approach the boundaries of the interval [0,1]. In the long-time regime, the occupation numbers display correlation-induced oscillations and the memory dependence of the functionals assumes a simple form.

A J matrix engine for density functional theory calculations

International Nuclear Information System (INIS)

White, C.A.; Head-Gordon, M.

1996-01-01

We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

Two-body density matrix for closed s-d shell nuclei

International Nuclear Information System (INIS)

Dimitrova, S.S.; Kadrev, D.N.; Antonov, A.N.; Stoitsov, M.V.

2000-01-01

The two-body density matrix for 4 He, 16 O and 40 Ca within the Low-order approximation of the Jastrow correlation method is considered. Closed analytical expressions for the two-body density matrix, the center of mass and relative local densities and momentum distributions are presented. The effects of the short-range correlations on the two-body nuclear characteristics are investigated. (orig.)

Communication: satisfying fermionic statistics in the modeling of open time-dependent quantum systems with one-electron reduced density matrices.

Science.gov (United States)

Head-Marsden, Kade; Mazziotti, David A

2015-02-07

For an open, time-dependent quantum system, Lindblad derived the most general modification of the quantum Liouville equation in the Markovian approximation that models environmental effects while preserving the non-negativity of the system's density matrix. While Lindblad's modification is correct for N-electron density matrices, solution of the Liouville equation with a Lindblad operator causes the one-electron reduced density matrix (1-RDM) to violate the Pauli exclusion principle. Consequently, after a short time, the 1-RDM is not representable by an ensemble N-electron density matrix (not ensemble N-representable). In this communication, we derive the necessary and sufficient constraints on the Lindbladian matrix within the Lindblad operator to ensure that the 1-RDM remains N-representable for all time. The theory is illustrated by considering the relaxation of an excitation in several molecules F2, N2, CO, and BeH2 subject to environmental noise.

Variational optimization algorithms for uniform matrix product states

Science.gov (United States)

Zauner-Stauber, V.; Vanderstraeten, L.; Fishman, M. T.; Verstraete, F.; Haegeman, J.

2018-01-01

We combine the density matrix renormalization group (DMRG) with matrix product state tangent space concepts to construct a variational algorithm for finding ground states of one-dimensional quantum lattices in the thermodynamic limit. A careful comparison of this variational uniform matrix product state algorithm (VUMPS) with infinite density matrix renormalization group (IDMRG) and with infinite time evolving block decimation (ITEBD) reveals substantial gains in convergence speed and precision. We also demonstrate that VUMPS works very efficiently for Hamiltonians with long-range interactions and also for the simulation of two-dimensional models on infinite cylinders. The new algorithm can be conveniently implemented as an extension of an already existing DMRG implementation.

Reduced density matrix functional theory at finite temperature

Energy Technology Data Exchange (ETDEWEB)

Baldsiefen, Tim

2012-10-15

Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to

Reduced density matrix functional theory at finite temperature

International Nuclear Information System (INIS)

Baldsiefen, Tim

2012-10-01

Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to iteratively construct

A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

International Nuclear Information System (INIS)

Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian

2015-01-01

An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r −2 instead of r −1 . The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure

Density matrix renormalization group with efficient dynamical electron correlation through range separation

DEFF Research Database (Denmark)

Hedegård, Erik D.; Knecht, Stefan; Kielberg, Jesper Skau

2015-01-01

We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electroncorrelation...... effects in multiconfigurational electronic structure problems....

Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

Energy Technology Data Exchange (ETDEWEB)

Buecking, N

2007-11-05

In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

Partial differential equation for the idempotent Dirac density matrix characterized solely by the exact non-relativistic ground-state electron density for spherical atomic ions

International Nuclear Information System (INIS)

March, N.H.

2009-08-01

In this Journal, March and Suhai have earlier set up a first-order Dirac idempotent density matrix theory for one- and two-level occupancy in which the only input required is the nonrelativistic ground-state electron density. Here, an analytic generalization is provided for the case of spherical electron densities for arbitrary level occupancy. Be-like atomic ions are referred to as an example, but 'almost spherical' molecules like SiH 4 and GeH 4 also become accessible. (author)

The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.

Science.gov (United States)

Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David

2013-08-07

Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).

The problem of the universal density functional and the density matrix functional theory

International Nuclear Information System (INIS)

Bobrov, V. B.; Trigger, S. A.

2013-01-01

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

The density-matrix renormalization group: a short introduction.

Science.gov (United States)

Schollwöck, Ulrich

2011-07-13

The density-matrix renormalization group (DMRG) method has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. The DMRG is a method that shares features of a renormalization group procedure (which here generates a flow in the space of reduced density operators) and of a variational method that operates on a highly interesting class of quantum states, so-called matrix product states (MPSs). The DMRG method is presented here entirely in the MPS language. While the DMRG generally fails in larger two-dimensional systems, the MPS picture suggests a straightforward generalization to higher dimensions in the framework of tensor network states. The resulting algorithms, however, suffer from difficulties absent in one dimension, apart from a much more unfavourable efficiency, such that their ultimate success remains far from clear at the moment.

Kohn–Sham exchange-correlation potentials from second-order reduced density matrices

Energy Technology Data Exchange (ETDEWEB)

Cuevas-Saavedra, Rogelio; Staroverov, Viktor N., E-mail: vstarove@uwo.ca [Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7 (Canada); Ayers, Paul W. [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada)

2015-12-28

We describe a practical algorithm for constructing the Kohn–Sham exchange-correlation potential corresponding to a given second-order reduced density matrix. Unlike conventional Kohn–Sham inversion methods in which such potentials are extracted from ground-state electron densities, the proposed technique delivers unambiguous results in finite basis sets. The approach can also be used to separate approximately the exchange and correlation potentials for a many-electron system for which the reduced density matrix is known. The algorithm is implemented for configuration-interaction wave functions and its performance is illustrated with numerical examples.

Quasi-particle energy spectra in local reduced density matrix functional theory.

Science.gov (United States)

Lathiotakis, Nektarios N; Helbig, Nicole; Rubio, Angel; Gidopoulos, Nikitas I

2014-10-28

Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.

Variations of the ionospheric electron density during the Bhuj seismic event

Directory of Open Access Journals (Sweden)

A. Trigunait

2004-12-01

Full Text Available Ionospheric perturbations by natural geophysical activity, such as volcanic eruptions and earthquakes, have been studied since the great Alaskan earthquake in 1964. Measurements made from the ground show a variation of the critical frequency of the ionosphere layers before and after the shock. In this paper, we present an experimental investigation of the electron density variations around the time of the Bhuj earthquake in Gujarat, India. Several experiments have been used to survey the ionosphere. Measurements of fluctuations in the integrated electron density or TEC (Total Electron Content between three satellites (TOPEX-POSEIDON, SPOT2, SPOT4 and the ground have been done using the DORIS beacons. TEC has been also evaluated from a ground-based station using GPS satellites, and finally, ionospheric data from a classical ionospheric sounder located close to the earthquake epicenter are utilized. Anomalous electron density variations are detected both in day and night times before the quake. The generation mechanism of these perturbations is explained by a modification of the electric field in the global electric circuit induced during the earthquake preparation. Key words. Ionosphere (ionospheric disturbances – Radio Science (ionospheric physics – History of geophysics (seismology

Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

International Nuclear Information System (INIS)

Zhang Man-Hong

2016-01-01

By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson’s algorithm, the one proposed by Eyert needs fewer total iteration numbers. (paper)

Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

International Nuclear Information System (INIS)

Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali

2014-01-01

Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems

Hyperfine electron-nuclear interactions in the frame of the Density Functional and of the Density Matrix Methods

International Nuclear Information System (INIS)

Pavlov, R.L.; Pavlov, L.I.; Raychev, P.P.; Garistov, V.P.; Dimitrova-Ivanovich, M.

2002-01-01

The matrix elements and expectation values of the hyperfine interaction operators are presented in a form suitable for numerical implementation in density matrix methods. The electron-nuclear spin-spin (dipolar and contact) interactions are considered, as well as the interaction between nuclear spin and electron-orbital motions. These interactions from the effective Breit-Pauli Hamiltonian determine the hyperfine structure in ESR spectra and contribute to chemical shifts in NMR. Applying the Wigner-Eckart theorem in the irreducible tensor-operator technique and the spin-space separation scheme, the matrix elements and expectation values of these relativistic corrections are expressed in analytical form. The final results are presented as products, or sums of products, of factors determined by the spin and (or) angular momentum symmetry and a spatial part determined by the action of the symmetrized tensor-operators on the normalized matrix or function of the spin or charge distribution.

Two-dimensional electron density characterisation of arc interruption phenomenon in current-zero phase

Science.gov (United States)

Inada, Yuki; Kamiya, Tomoki; Matsuoka, Shigeyasu; Kumada, Akiko; Ikeda, Hisatoshi; Hidaka, Kunihiko

2018-01-01

Two-dimensional electron density imaging over free burning SF6 arcs and SF6 gas-blast arcs was conducted at current zero using highly sensitive Shack-Hartmann type laser wavefront sensors in order to experimentally characterise electron density distributions for the success and failure of arc interruption in the thermal reignition phase. The experimental results under an interruption probability of 50% showed that free burning SF6 arcs with axially asymmetric electron density profiles were interrupted with a success rate of 88%. On the other hand, the current interruption of SF6 gas-blast arcs was reproducibly achieved under locally reduced electron densities and the interruption success rate was 100%.

Variations of plasmaspheric field-aligned electron and ion densities (90-4000 km) during quiet to moderately active (Kp < 4) geomagnetic conditions

Science.gov (United States)

Sonwalkar, V. S.; Reddy, A.

2017-12-01

Variation in field-aligned electron and ion densities as a function of geomagnetic activity are important parameters in the physics of the thermosphere-ionosphere-magnetosphere coupling. Using whistler mode sounding from IMAGE, we report variations in field-aligned electron density and O+/H+ transition height (HT) during two periods (16-23 Aug 2005; 24 Sep-06 Oct 2005) when geomagnetic conditions were quiet (maximum Kp in the past 24 hours, Kpmax,24 ≤ 2) to moderately active (2 quiet time, during moderate geomagnetic activity: (1) O+/H+ transition height was roughly same; (2) electron density variations below HT showed no trend; (3) electron density above HT increased ( 10-40 %). The measured electron density is in agreement with in situ measurements from CHAMP (350 km) and DMSP (850 km) and past space borne (e. g., ISIS) measurements but the F2 peak density is a factor of 2 lower relative to that measured by ground ionosondes and that predicted by IRI-2012 empirical model. The measured transition height is consistent with OGO 4, Explorer 31, and C/NOFS measurements but is lower than that from IRI-2012. The observed variations in electron density at F2 peak are consistent with past work and are attributed to solar, geomagnetic, and meteorological causes [e. g. Risibeth and Mendillo, 2001; Forbes et al., 2000]. To the best of our knowledge, variations in field-aligned electron density above transition height at mid-latitudes during quiet to moderately active periods have not been reported in the past. Further investigation using physics based models (e. g., SAMI3) is required to explain the observed variations.

Simulation of electron beam from two strip electron guns and control of power density by rotation of gun

International Nuclear Information System (INIS)

Sahu, G K; Baruah, S; Thakur, K B

2012-01-01

Electron beam is preferably used for large scale evaporation of refractory materials. Material evaporation from a long and narrow source providing a well collimated wedge shaped atomic beam has applications in isotopic purification of metals relevant to nuclear industry. The electron beam from an electron gun with strip type filament provides a linear heating source. However, the high power density of the electron beam can lead to turbulence of the melt pool and undesirable splashing of molten metal. For obtaining quiet surface evaporation, the linear electron beam is generally scanned along its length. To further reduce the power density to maintain quiet evaporation the width of the vapour source can be controlled by rotating the electron gun on its plane, thereby scanning an inclined beam over the molten pool. The rotation of gun has further advantages. When multiple strip type electron guns are used for scaling up evaporation length, a dark zone appears between two beams due to physical separation of adjacent guns. This dark zone can be reduced by rotating the gun and thereby bringing two adjacent beams closer. The paper presented here provides the simulation results of the electron beam trajectory and incident power density originating from two strip electron guns by using in-house developed code. The effect of electron gun rotation on the electron beam trajectory and power density is studied. The simulation result is experimentally verified with the image of molten pool and heat affected zone taken after experiment. This technique can be gainfully utilized in controlling the time averaged power density of the electron beam and obtaining quiet evaporation from the metal molten pool.

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

Science.gov (United States)

Zhang, Xing; Carter, Emily A.

2018-01-01

We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

Reduced one-body density matrix of Tonks–Girardeau gas at finite temperature

International Nuclear Information System (INIS)

Fu Xiao-Chen; Hao Ya-Jiang

2015-01-01

With thermal Bose–Fermi mapping method, we investigate the Tonks–Girardeau gas at finite temperature. It is shown that at low temperature, the Tonks gas displays the Fermi-like density profiles, and with the increase in temperature, the Tonks gas distributes in wider region. The reduced one-body density matrix is diagonal dominant in the whole temperature region, and the off-diagonal elements shall vanish rapidly with the deviation from the diagonal part at high temperature. (paper)

Hartree--Fock density matrix equation

International Nuclear Information System (INIS)

Cohen, L.; Frishberg, C.

1976-01-01

An equation for the Hartree--Fock density matrix is discussed and the possibility of solving this equation directly for the density matrix instead of solving the Hartree--Fock equation for orbitals is considered. Toward that end the density matrix is expanded in a finite basis to obtain the matrix representative equation. The closed shell case is considered. Two numerical schemes are developed and applied to a number of examples. One example is given where the standard orbital method does not converge while the method presented here does

Theory of open quantum systems with bath of electrons and phonons and spins: many-dissipaton density matrixes approach.

Science.gov (United States)

Yan, YiJing

2014-02-07

This work establishes a strongly correlated system-and-bath dynamics theory, the many-dissipaton density operators formalism. It puts forward a quasi-particle picture for environmental influences. This picture unifies the physical descriptions and algebraic treatments on three distinct classes of quantum environments, electron bath, phonon bath, and two-level spin or exciton bath, as their participating in quantum dissipation processes. Dynamical variables for theoretical description are no longer just the reduced density matrix for system, but remarkably also those for quasi-particles of bath. The present theoretical formalism offers efficient and accurate means for the study of steady-state (nonequilibrium and equilibrium) and real-time dynamical properties of both systems and hybridizing environments. It further provides universal evaluations, exact in principle, on various correlation functions, including even those of environmental degrees of freedom in coupling with systems. Induced environmental dynamics could be reflected directly in experimentally measurable quantities, such as Fano resonances and quantum transport current shot noise statistics.

Generalized expressions for variations in critical frequencies, electron densities and altitudes of the ionospheric layers

International Nuclear Information System (INIS)

Njau, E.C.

1990-12-01

We develop generalized mathematical expressions for time and space variations of peak electron densities of the ionospheric D, E, F1 and F2 layers as well as corresponding variations in the altitudes of the electron density peaks in each of these layers. On the basis of the Chapman characteristics of the E and F1 layers and other techniques, a generalized expression is developed for the electron density height profile of each of the four ionospheric layers. Consequently a generalized mathematical expression is developed for the entire electron density height profile of the whole ionosphere as a function of time, latitude and longitude. The latter mathematical expression may be used to compute or predict ionospheric parameters associated with ratio and satellite communications. Finally we show that some well documented equations on ionospheric parameters are simplified (or approximated) versions of some of our mathematical expressions. (author). 29 refs

Determination of electron temperature and electron density in ...

African Journals Online (AJOL)

It is seen that the electron temperature increases from 5.8 × 102 oK to 7.83 × 104 oK as the pd is reduced from 130mm Hg × mm to 60 mm Hg × mm for argon. The electron densities increases from 2.8 × 1011/cm3 to 3.2 × 1011 /cm3 for the same variation of pds. For air the electron temperature increases from 3.6 × 104 oK to ...

Correlated density matrix theory of spatially inhomogeneous Bose fluids

International Nuclear Information System (INIS)

Gernoth, K.A.; Clark, J.W.; Ristig, M.L.

1994-06-01

In this paper, the variational Hartree-Jastrow theory of the ground state of spatially inhomogeneous Bose systems is extended to finite temperatures. The theory presented here is a generalization also in the sense that it extends the correlated density matrix approach, formulated previously for uniform Bose fluids, to systems with nonuniform density profiles. The method provides a framework in which the effects of thermal excitations on the spatial structure of a Bose fluid, as represented by the density profile and the two-body distribution functions, may be discussed on the basis on an ab initio microscopic description of the system. Thermal excitations make their appearance through self-consistently determined one-body and two-body potentials which enter the nonlinear, coupled Euler-Lagrange equations for the one-body density and for the pair distribution function. Since back-flow correlations are neglected, the excitations are described by a Feynman eigenvalue equation, suitably generalized to nonzero temperatures. The only external quantities entering the correlated density matrix theory elaborated here are the bare two-body interaction potential and, in actual applications, the boundary conditions to be imposed on the one-body density. 30 refs

Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

Science.gov (United States)

Soirat, Arnaud J. A.

Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine

Correlation density matrices for one-dimensional quantum chains based on the density matrix renormalization group

International Nuclear Information System (INIS)

Muender, W; Weichselbaum, A; Holzner, A; Delft, Jan von; Henley, C L

2010-01-01

A useful concept for finding numerically the dominant correlations of a given ground state in an interacting quantum lattice system in an unbiased way is the correlation density matrix (CDM). For two disjoint, separated clusters, it is defined to be the density matrix of their union minus the direct product of their individual density matrices and contains all the correlations between the two clusters. We show how to extract from the CDM a survey of the relative strengths of the system's correlations in different symmetry sectors and the nature of their decay with distance (power law or exponential), as well as detailed information on the operators carrying long-range correlations and the spatial dependence of their correlation functions. To achieve this goal, we introduce a new method of analysing the CDM, termed the dominant operator basis (DOB) method, which identifies in an unbiased fashion a small set of operators for each cluster that serve as a basis for the dominant correlations of the system. We illustrate this method by analysing the CDM for a spinless extended Hubbard model that features a competition between charge density correlations and pairing correlations, and show that the DOB method successfully identifies their relative strengths and dominant correlators. To calculate the ground state of this model, we use the density matrix renormalization group, formulated in terms of a variational matrix product state (MPS) approach within which subsequent determination of the CDM is very straightforward. In an extended appendix, we give a detailed tutorial introduction to our variational MPS approach for ground state calculations for one-dimensional quantum chain models. We present in detail how MPSs overcome the problem of large Hilbert space dimensions in these models and describe all the techniques needed for handling them in practice.

The finite temperature density matrix and two-point correlations in the antiferromagnetic XXZ chain

Science.gov (United States)

Göhmann, Frank; Hasenclever, Nils P.; Seel, Alexander

2005-10-01

We derive finite temperature versions of integral formulae for the two-point correlation functions in the antiferromagnetic XXZ chain. The derivation is based on the summation of density matrix elements characterizing a finite chain segment of length m. On this occasion we also supply a proof of the basic integral formula for the density matrix presented in an earlier publication.

Multichannel quantum defect and reduced R-matrix

International Nuclear Information System (INIS)

Hategan, C.; Ionescu, R.A.; Cutoiu, D.; Gugiu, M.

2002-01-01

. First, one establishes a formal and physical equivalence of the MQDT and the Reduced R-Matrix. The electron Rydberg state or the nucleon state, both from an eliminated (invisible or unobserved) channel, are described by R-Matrix bound (or quasistationary) state condition. The coupling of eliminated channel to the observed open channels results into a multichannel resonance, which originates in the single particle (electron or nucleon) bound or quasistationary state. The Multichannel Quantum Defect Theory (MQDT) is based on possibility of separating the effects of long and short range interactions between an electron and an atomic core. The effect of short range interactions, within the core, are very complex but, nevertheless, can be concisely represented by a global parameter, named Quantum Defect. The long range interactions, (represented by simple fields as the Coulomb or dipolar ones), are treated analytically by extensive use of Coulomb or other special functions. On the other hand the general assumptions of the MQDT are similar to those of R-Matrix Theory. Developing this idea and by using only basic properties of Whittaker and Coulomb functions, Lane has extracted MQDT from Wigner's R-Matrix Theory. A relationship between K-Matrix, on one side, and R-Matrix, boundary condition parameters and Coulomb functions, on other side, was established. In the present work one proves that the MQDT is rather equivalent to the Wigner Reduced R-Matrix. The K-Matrix form of the MQDT is obtained from R-Matrix Theory by a procedure for relating the collision matrices defined for the multichannel system both above and below threshold. This approach proves that the essential aspects of the MQDT originate in variation across threshold of the logarithmic derivative of the eliminated channels. At this level of derivation, the role of single particle states (from eliminated closed channel) for producing resonances in the competing open reaction channels of the multichannel system is

Truncation scheme of time-dependent density-matrix approach II

Energy Technology Data Exchange (ETDEWEB)

Tohyama, Mitsuru [Kyorin University School of Medicine, Mitaka, Tokyo (Japan); Schuck, Peter [Institut de Physique Nucleaire, IN2P3-CNRS, Universite Paris-Sud, Orsay (France); Laboratoire de Physique et de Modelisation des Milieux Condenses, CNRS et Universite Joseph Fourier, Grenoble (France)

2017-09-15

A truncation scheme of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy for reduced density matrices, where a three-body density matrix is approximated by two-body density matrices, is improved to take into account a normalization effect. The truncation scheme is tested for the Lipkin model. It is shown that the obtained results are in good agreement with the exact solutions. (orig.)

The density matrix renormalization group method. Application to the EPP model of a cyclic polyene chain

International Nuclear Information System (INIS)

Fano, G.; Ortolani, F.; Ziosi, L.

1997-10-01

The density matrix renormalization group (DMRG) method introduced by White for the study of strongly interacting electron systems is reviewed; the method is variational and considers a system of localized electrons as the union of two adjacent fragments A,B. A density matrix ρ is introduced, whose eigenvectors corresponding to the largest eigenvalues are the most significant, the most probable states of A in the presence of B; these states are retained, while states corresponding to small eigenvalues of ρ are neglected. It is conjectured that the decreasing behaviour of the eigenvalues is gaussian. The DMRG method is tested on the Pariser-Parr-Pople Hamiltonian of a cyclic polyene (CH) N up to N = 34. A Hilbert space of dimension 5. x 10 18 is explored. The ground state energy is 10 -3 eV within the full Cl value in the case N = 18. The DMRG method compares favourably also with coupled cluster approximations. The unrestricted Hartree-Fock solution (which presents spin density waves) is briefly reviewed, and a comparison is made with the DMRG energy values. Finally, the spin-spin and density-density correlation functions are computed; the results suggest that the antiferromagnetic order of the exact solution does not extend up to large distances but exists locally. No charge density waves are present. (author)

Single-particle density matrix and superfluidity in the two-dimensional Bose Coulomb fluid

International Nuclear Information System (INIS)

Minguzzi, A.; Tosi, M.P.; Davoudi, B.

2002-01-01

A study by Magro and Ceperley [Phys. Rev. Lett. 73, 826 (1994)] has shown that the ground state of the two-dimensional fluid of charged bosons with logarithmic interactions is not Bose condensed, but exhibits algebraic off-diagonal order in the single-particle density matrix ρ(r). We use a hydrodynamic Hamiltonian expressed in terms of density and phase operators, in combination with an f-sum rule on the superfluid fraction, to reproduce these results and to extend the evaluation of the density matrix to finite temperature T. This approach allows us to treat the liquid as a superfluid in the absence of a condensate. The algebraic decay of the one-body density matrix is due to correlations between phase fluctuations, and we find that the exponent in the power law is determined by the superfluid density n s (T). We also find that the plasmon gap in the single-particle energy spectrum at long wavelengths decreases with increasing T and closes at the critical temperature for the onset of superfluidity

Symmetry properties of the electron density and following from it limits on the KS-DFT applications

Science.gov (United States)

Kaplan, Ilya G.

2018-03-01

At present, the Density Functional Theory (DFT) approach elaborated by Kohn with co-authors more than 50 years ago became the most widely used method for study molecules and solids. Using modern computation facilities, it can be applied to systems with million atoms. In the atmosphere of such great popularity, it is particularly important to know the limits of the applicability of DFT methods. In this report, I will discuss two cases when the conventional DFT approaches, using only electron density ρ and its gradients, cannot be applied (I will not consider the Ψ-versions of DFT). The first case is quite evident. In the degenerated states, the electron density may not be defined, since electronic and nuclear motions cannot be separated, the vibronic interaction mixed them. The second case is related to the spin of the state. As it was rigorously proved by group theoretical methods at the theorem level, the electron density does not depend on the total spin S of the arbitrary N-electron state. It means that the Kohn-Sham equations have the same form for states with different S. The critical survey of elaborated DFT procedures, taking into account spin, shows that they modified only exchange functionals, the correlation functionals do not correspond to the spin of the state. The point is that the conception of spin cannot be defined in the framework of the electron density formalism, which corresponds to the one-particle reduced density matrix. This is the main reason of the problems arising in the study by DFT of magnetic properties of the transition metals. The possible way of resolving these problems can be found in the two-particle reduced density matrix formulation of DFT.

Density matrix in quantum electrodynamics, equivalence principle and Hawking effect

International Nuclear Information System (INIS)

Frolov, V.P.; Gitman, D.M.

1978-01-01

The expression for the density matrix describing particles of one sort (electrons or positrons) created by an external electromagnetic field from the vacuum is obtained. The explicit form of the density matrix is found for the case of constant and uniform electric field. Arguments are given for the presence of a connection between the thermal nature of the density matrix describing particles created by the gravitational field of a black hole and the equivalence principle. (author)

Orbital functionals in density-matrix- and current-density-functional theory

Energy Technology Data Exchange (ETDEWEB)

Helbig, N

2006-05-15

Density-Functional Theory (DFT), although widely used and very successful in the calculation of several observables, fails to correctly describe strongly correlated materials. In the first part of this work we, therefore, introduce reduced-densitymatrix- functional theory (RDMFT) which is one possible way to treat electron correlation beyond DFT. Within this theory the one-body reduced density matrix (1- RDM) is used as the basic variable. Our main interest is the calculation of the fundamental gap which proves very problematic within DFT. In order to calculate the fundamental gap we generalize RDMFT to fractional particle numbers M by describing the system as an ensemble of an N and an N+1 particle system (with N{<=}M{<=}N+1). For each fixed particle number, M, the total energy is minimized with respect to the natural orbitals and their occupation numbers. This leads to the total energy as a function of M. The derivative of this function with respect to the particle number has a discontinuity at integer particle number which is identical to the gap. In addition, we investigate the necessary and sufficient conditions for the 1- RDM of a system with fractional particle number to be N-representable. Numerical results are presented for alkali atoms, small molecules, and periodic systems. Another problem within DFT is the description of non-relativistic many-electron systems in the presence of magnetic fields. It requires the paramagnetic current density and the spin magnetization to be used as basic variables besides the electron density. However, electron-gas-based functionals of current-spin-density-functional Theory (CSDFT) exhibit derivative discontinuities as a function of the magnetic field whenever a new Landau level is occupied, which makes them difficult to use in practice. Since the appearance of Landau levels is, intrinsically, an orbital effect it is appealing to use orbital-dependent functionals. We have developed a CSDFT version of the optimized

Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yan, E-mail: yanzhang@sues.edu.cn [School of Material Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China); Hao, Huilian, E-mail: huilian.hao@sues.edu.cn [School of Material Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China); Wang, Linlin, E-mail: wlinlin@mail.ustc.edu.cn [College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China)

2016-12-30

Highlights: • Different morphologies of ERGO on the surface of GCE were prepared via different methods. • The defect densities of ERGO were controlled by tuning the mass or concentration of GO. • A higher defect density of ERGO accelerates electron transfer rate. • ERGO with more exposed edge planes shows significantly higher electron transfer kinetics. • Both edge planes and defect density contribute to electron transfer of ERGO. - Abstract: Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k{sup 0}) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k{sup 0} values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k{sup 0} valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

International Nuclear Information System (INIS)

Zhang, Yan; Hao, Huilian; Wang, Linlin

2016-01-01

Highlights: • Different morphologies of ERGO on the surface of GCE were prepared via different methods. • The defect densities of ERGO were controlled by tuning the mass or concentration of GO. • A higher defect density of ERGO accelerates electron transfer rate. • ERGO with more exposed edge planes shows significantly higher electron transfer kinetics. • Both edge planes and defect density contribute to electron transfer of ERGO. - Abstract: Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k"0) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k"0 values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k"0 valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

Quantum entanglement and thermal reduced density matrices in fermion and spin systems on ladders

International Nuclear Information System (INIS)

Chen, Xiao; Fradkin, Eduardo

2013-01-01

Numerical studies of the reduced density matrix of a gapped spin-1/2 Heisenberg antiferromagnet on a two-leg ladder find that it has the same form as the Gibbs density matrix of a gapless spin-1/2 Heisenberg antiferromagnetic chain at a finite temperature determined by the spin gap of the ladder. We investigate this interesting result by considering a model of free fermions on a two-leg ladder (gapped by the inter-chain tunneling operator) and in spin systems on a ladder with a gapped ground state using exact solutions and several controlled approximations. We calculate the reduced density matrix and the entanglement entropy for a leg of the ladder (i.e. a cut made between the chains). In the fermionic system we find the exact form of the reduced density matrix for one of the chains and determine the entanglement spectrum explicitly. Here we find that in the weak tunneling limit of the ladder the entanglement entropy of one chain of the gapped ladder has a simple and universal form dictated by conformal invariance. In the case of the spin system, we consider the strong coupling limit by using perturbation theory and get the reduced density matrix by the Schmidt decomposition. The entanglement entropies of a general gapped system of two coupled conformal field theories (in 1 + 1 dimensions) are discussed using the replica trick and scaling arguments. We show that (1) for a system with a bulk gap the reduced density matrix has the form of a thermal density matrix, (2) the long-wavelength modes of one subsystem (a chain) of a gapped coupled system are always thermal, (3) the von Neumann entropy equals the thermodynamic entropy of one chain, and (4) the bulk gap plays the role of effective temperature. (paper)

Recurrent variational approach to the two-leg Hubbard ladder

International Nuclear Information System (INIS)

Kim, E.H.; Sierra, G.; Duffy, D.

1999-01-01

We applied the recurrent variational approach to the two-leg Hubbard ladder. At half filling, our variational ansatz was a generalization of the resonating valence-bond state. At finite doping, hole pairs were allowed to move in the resonating valence-bond background. The results obtained by the recurrent variational approach were compared with results from density matrix renormalization group. copyright 1999 The American Physical Society

Fingerprint-based structure retrieval using electron density.

Science.gov (United States)

Yin, Shuangye; Dokholyan, Nikolay V

2011-03-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

Gamow-Jordan vectors and non-reducible density operators from higher-order S-matrix poles

International Nuclear Information System (INIS)

Bohm, A.; Loewe, M.; Maxson, S.; Patuleanu, P.; Puentmann, C.; Gadella, M.

1997-01-01

In analogy to Gamow vectors that are obtained from first-order resonance poles of the S-matrix, one can also define higher-order Gamow vectors which are derived from higher-order poles of the S-matrix. An S-matrix pole of r-th order at z R =E R -iΓ/2 leads to r generalized eigenvectors of order k=0,1,hor-ellipsis,r-1, which are also Jordan vectors of degree (k+1) with generalized eigenvalue (E R -iΓ/2). The Gamow-Jordan vectors are elements of a generalized complex eigenvector expansion, whose form suggests the definition of a state operator (density matrix) for the microphysical decaying state of this higher-order pole. This microphysical state is a mixture of non-reducible components. In spite of the fact that the k-th order Gamow-Jordan vectors has the polynomial time-dependence which one always associates with higher-order poles, the microphysical state obeys a purely exponential decay law. copyright 1997 American Institute of Physics

Longitudinal and Seasonal Variations of the Electron Temperature and Density in the Low-Latitude Topside Ionosphere Observed by KOMPSAT-1

Directory of Open Access Journals (Sweden)

Heejun Kim

2002-06-01

Full Text Available The electron density and temperature in the topside ionosphere are observed by the Ionosphere Measurement Sensor (IMS onboard the KOMPSAT-1, which has the sun-synchronous orbit of the altitude of 685 km and the orbital inclination of 98deg with a descending node at 22:50LT. Observations have been analyzed to determine the seasonal variations of the electron density and temperature in the low-latitude region. Only the night-time (22:50LT behavior on magnetically quiet days (Kp < 4 has been examined. Observations show a strong longitudinal and seasonal variation. Generally, in the dip equator the density increases and the temperature decreases. In equinox the latitudinal distributions of the electron density and temperature are quite symmetric about the dip equator. However, the local maximum of the density and the local minimum of the temperature shift toward the Northern hemisphere in summer solstice but the Southern hemisphere in winter solstice. Such variations are due to the influences of field-aligned plasma transport induced by F region neutral wind. Compared with the IRI95 model, the observed electron density and temperature show significant differences from those predicted by the IRI95 model.

Explicit treatment of N-body correlations within a density-matrix formalism

International Nuclear Information System (INIS)

Shun-Jin, W.; Cassing, W.

1985-01-01

The nuclear many-body problem is reformulated in the density-matrix approach such that n-body correlations are separated out from the reduced density matrix rho/sub n/. A set of equations for the time evolution of the n-body correlations c/sub n/ is derived which allows for physically transparent truncations with respect to the order of correlations. In the stationary limit (c/sub n/ = 0) a restriction to two-body correlations yields a generalized Bethe-Goldstone equation a restriction to body correlations yields generalized Faddeev equations in the density-matrix formulation. Furthermore it can be shown that any truncation of the set of equations (c/sub n/ = 0, n>m) is compatible with conservation laws, a quality which in general is not fulfilled if higher order correlations are treated perturbatively

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units.

Science.gov (United States)

Cawkwell, M J; Sanville, E J; Mniszewski, S M; Niklasson, Anders M N

2012-11-13

The self-consistent solution of a Schrödinger-like equation for the density matrix is a critical and computationally demanding step in quantum-based models of interatomic bonding. This step was tackled historically via the diagonalization of the Hamiltonian. We have investigated the performance and accuracy of the second-order spectral projection (SP2) algorithm for the computation of the density matrix via a recursive expansion of the Fermi operator in a series of generalized matrix-matrix multiplications. We demonstrate that owing to its simplicity, the SP2 algorithm [Niklasson, A. M. N. Phys. Rev. B2002, 66, 155115] is exceptionally well suited to implementation on graphics processing units (GPUs). The performance in double and single precision arithmetic of a hybrid GPU/central processing unit (CPU) and full GPU implementation of the SP2 algorithm exceed those of a CPU-only implementation of the SP2 algorithm and traditional matrix diagonalization when the dimensions of the matrices exceed about 2000 × 2000. Padding schemes for arrays allocated in the GPU memory that optimize the performance of the CUBLAS implementations of the level 3 BLAS DGEMM and SGEMM subroutines for generalized matrix-matrix multiplications are described in detail. The analysis of the relative performance of the hybrid CPU/GPU and full GPU implementations indicate that the transfer of arrays between the GPU and CPU constitutes only a small fraction of the total computation time. The errors measured in the self-consistent density matrices computed using the SP2 algorithm are generally smaller than those measured in matrices computed via diagonalization. Furthermore, the errors in the density matrices computed using the SP2 algorithm do not exhibit any dependence of system size, whereas the errors increase linearly with the number of orbitals when diagonalization is employed.

Collective excitations in semiconductor superlattices and plasma modes of a two-dimensional electron gas with spatially modulated charge density

International Nuclear Information System (INIS)

Eliasson, G.L.

1987-01-01

The theory of collective excitations in semiconductor superlattices is formulated by using linear response theory. Different kinds of collective excitations in type I (GaAs-GaAlAs) and type II (GaSb-InAs) superlattices are surveyed. Special attention is paid to the presence of surface and finite-size effects. In calculating the dielectric matrix, the effect of different approximations of the system is discussed. The theory for inelastic length scattering (Raman scattering), and for Electron Energy Loss (EEL) due to collective excitations, is formulated. Calculations for several model systems are presented and the main features of the spectra are discussed. In part II the theory of collective excitations of a two-dimensional electron gas with a spatially periodic equilibrium density is formulated. As a first example a periodic array of two-dimensional electron gas strips with constant equilibrium density is studied. The integral equation that describes the charge fluctuations on the strips is derived and solved numerically. The spatial dependence of the density fluctuation across a single strip can be in the form of either propagating or evanescent waves

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

Science.gov (United States)

Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

2018-02-01

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

Relative Contribution of Matrix Structure, Patch Resources and Management to the Local Densities of Two Large Blue Butterfly Species.

Science.gov (United States)

Kajzer-Bonk, Joanna; Skórka, Piotr; Nowicki, Piotr; Bonk, Maciej; Król, Wiesław; Szpiłyk, Damian; Woyciechowski, Michal

2016-01-01

The type of matrix, the landscape surrounding habitat patches, may determine the distribution and function of local populations. However, the matrix is often heterogeneous, and its various components may differentially contribute to metapopulation processes at different spatial scales, a phenomenon that has rarely been investigated. The aim of this study was to estimate the relative importance of matrix composition and spatial scale, habitat quality, and management intensity on the occurrence and density of local populations of two endangered large blue butterflies: Phengaris teleius and P. nausithous. Presence and abundance data were assessed over two years, 2011-12, in 100 local patches within two heterogeneous regions (near Kraków and Tarnów, southern Poland). The matrix composition was analyzed at eight spatial scales. We observed high occupancy rates in both species, regions and years. With the exception of area and isolation, almost all of the matrix components contributed to Phengaris sp. densities. The different matrix components acted at different spatial scales (grassland cover within 4 and 3 km, field cover within 0.4 and 0.3 km and water cover within 4 km radii for P. teleius and P. nausithous, respectively) and provided the highest independent contribution to the butterfly densities. Additionally, the effects of a 0.4 km radius of forest cover and a food plant cover on P. teleius, and a 1 km radius of settlement cover and management intensity on P. nausithous densities were observed. Contrary to former studies we conclude that the matrix heterogeneity and spatial scale rather than general matrix type are of relevance for densities of butterflies. Conservation strategies for these umbrella species should concentrate on maintaining habitat quality and managing matrix composition at the most appropriate spatial scales.

Relative Contribution of Matrix Structure, Patch Resources and Management to the Local Densities of Two Large Blue Butterfly Species

Science.gov (United States)

Skórka, Piotr; Nowicki, Piotr; Bonk, Maciej; Król, Wiesław; Szpiłyk, Damian; Woyciechowski, Michal

2016-01-01

The type of matrix, the landscape surrounding habitat patches, may determine the distribution and function of local populations. However, the matrix is often heterogeneous, and its various components may differentially contribute to metapopulation processes at different spatial scales, a phenomenon that has rarely been investigated. The aim of this study was to estimate the relative importance of matrix composition and spatial scale, habitat quality, and management intensity on the occurrence and density of local populations of two endangered large blue butterflies: Phengaris teleius and P. nausithous. Presence and abundance data were assessed over two years, 2011–12, in 100 local patches within two heterogeneous regions (near Kraków and Tarnów, southern Poland). The matrix composition was analyzed at eight spatial scales. We observed high occupancy rates in both species, regions and years. With the exception of area and isolation, almost all of the matrix components contributed to Phengaris sp. densities. The different matrix components acted at different spatial scales (grassland cover within 4 and 3 km, field cover within 0.4 and 0.3 km and water cover within 4 km radii for P. teleius and P. nausithous, respectively) and provided the highest independent contribution to the butterfly densities. Additionally, the effects of a 0.4 km radius of forest cover and a food plant cover on P. teleius, and a 1 km radius of settlement cover and management intensity on P. nausithous densities were observed. Contrary to former studies we conclude that the matrix heterogeneity and spatial scale rather than general matrix type are of relevance for densities of butterflies. Conservation strategies for these umbrella species should concentrate on maintaining habitat quality and managing matrix composition at the most appropriate spatial scales. PMID:28005942

Local energy equation for two-electron atoms and relation between kinetic energy and electron densities

International Nuclear Information System (INIS)

March, N.H.

2002-08-01

In early work, Dawson and March [J. Chem. Phys. 81, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density t(r) at the origin r=0 and the electron density p(r) at the same point then emerges. The same approach is applied to the Hookean atom; in which the two electrons repel with Coulombic energy e 2 /r 12 , with r 12 the interelectronic separation, but are still harmonically confined. Again the kinetic energy density t(r) is the focal point, but now generalization away from r=0 is also effected. Finally, brief comments are added about He-like atomic ions in the limit of large atomic number. (author)

Statistical theory of electron densities

International Nuclear Information System (INIS)

Pratt, L.R.; Hoffman, G.G.; Harris, R.A.

1988-01-01

An optimized Thomas--Fermi theory is proposed which retains the simplicity of the original theory and is a suitable reference theory for Monte Carlo density functional treatments of condensed materials. The key ingredient of the optimized theory is a neighborhood sampled potential which contains effects of the inhomogeneities in the one-electron potential. In contrast to the traditional Thomas--Fermi approach, the optimized theory predicts a finite electron density in the vicinity of a nucleus. Consideration of the example of an ideal electron gas subject to a central Coulomb field indicates that implementation of the approach is straightforward. The optimized theory is found to fail completely when a classically forbidden region is approached. However, these circumstances are not of primary interest for calculations of interatomic forces. It is shown how the energy functional of the density may be constructed by integration of a generalized Hellmann--Feynman relation. This generalized Hellmann--Feynman relation proves to be equivalent to the variational principle of density functional quantum mechanics, and, therefore, the present density theory can be viewed as a variational consequence of the constructed energy functional

The ab-initio density matrix renormalization group in practice

Energy Technology Data Exchange (ETDEWEB)

Olivares-Amaya, Roberto; Hu, Weifeng; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Nakatani, Naoki [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021 (Japan)

2015-01-21

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

The ab-initio density matrix renormalization group in practice.

Science.gov (United States)

Olivares-Amaya, Roberto; Hu, Weifeng; Nakatani, Naoki; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic

2015-01-21

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

Imaginary time density-density correlations for two-dimensional electron gases at high density

Energy Technology Data Exchange (ETDEWEB)

Motta, M.; Galli, D. E. [Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, Via Bonomea 265, 34136 Trieste (Italy); Vitali, E. [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)

2015-10-28

We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

Long-term solar wind electron variations between 1971 and 1978

International Nuclear Information System (INIS)

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

1979-01-01

Imp solar wind electron data measured between 1971 and 1978 were studied with the aim of determining long-term variations near the earth. Two separate sets of parameter variations were observed: (1) in 1976--1977 the solar wind density, the electron temperature, and the interplanetary electrostatic potential were all enhanced, and (2) the halo density and associated electron parameters were all depressed during a 1 1/2-year period centered on the last 6 months of 1976. Although interpretation of these results in terms of corresponding coronal and interplanetary variations is not unique, it may be significant that measured solar wind parameters near the minimum of solar cycle 20 agree better with the Hartle-Sturrock model of the coronal expansion than they do during other epochs

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach.

Science.gov (United States)

Prucker, V; Bockstedte, M; Thoss, M; Coto, P B

2018-03-28

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

Dynamical simulation of electron transfer processes in self-assembled monolayers at metal surfaces using a density matrix approach

Science.gov (United States)

Prucker, V.; Bockstedte, M.; Thoss, M.; Coto, P. B.

2018-03-01

A single-particle density matrix approach is introduced to simulate the dynamics of heterogeneous electron transfer (ET) processes at interfaces. The characterization of the systems is based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The method is applied to investigate ET in a series of nitrile-substituted (poly)(p-phenylene)thiolate self-assembled monolayers adsorbed at the Au(111) surface. The results show a significant dependence of the ET on the orbital symmetry of the donor state and on the molecular and electronic structure of the spacer.

Density-matrix approach for the electroluminescence of molecules in a scanning tunneling microscope.

Science.gov (United States)

Tian, Guangjun; Liu, Ji-Cai; Luo, Yi

2011-04-29

The electroluminescence (EL) of molecules confined inside a nanocavity in the scanning tunneling microscope possesses many intriguing but unexplained features. We present here a general theoretical approach based on the density-matrix formalism to describe the EL from molecules near a metal surface induced by both electron tunneling and localized surface plasmon excitations simultaneously. It reveals the underlying physical mechanism for the external bias dependent EL. The important role played by the localized surface plasmon on the EL is highlighted. Calculations for porphyrin derivatives have reproduced corresponding experimental spectra and nicely explained the observed unusual large variation of emission spectral profiles. This general theoretical approach can find many applications in the design of molecular electronic and photonic devices.

Off-energy-shell variations of two-nucleon transition matrix and three-nucleon problem

International Nuclear Information System (INIS)

Stingl, M.; Sauer, P.U.

1975-01-01

For a schematic three-nucleon problem, approximate analytic expressions are derived for the functional derivatives of measurable three-particle quantities with respect to off-shell variations of the triplet-s two-nucleon transition matrix. Those quantities include neutron-deuteron scattering lengths, trinucleon binding energies, and the 3 He charge form-factor minimum; correlations between off-shell changes in the latter two are discussed. An indication is given how results of this kind may be to decide whether or not a given set of discrepancies between calculated and experimental three-nucleon observables can be reconciled in terms of off-shell variations of a nonretarded hermitean two-nucleon interaction. The treatment is not restricted to special classes of phase-shift equivalent potentials or phase-shift preserving transformations but instead makes use of a systematic parameterization of off-shell variations in terms of symmetric rational approximants of increasing order

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

Science.gov (United States)

Chen, Zhenhua; Chen, Xun; Wu, Wei

2013-04-01

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

One-body density matrix and the momentum density in 4He and 3He

International Nuclear Information System (INIS)

Whitlock, P.A.; Panoff, R.M.

1984-01-01

The one-body density matrix and the momentum density for liquid and solid 4 He, determined from Green's Function Monte Carlo calculations using the HFDHE2 pair potential, are described. Values for the condensate fraction and the kinetic energy derived from these calculations are given and compared to recent experimental results. Preliminary results from variational Monte Carlo calculations on n(r) and n(k) for liquid 3 He are also reported

Quantum Stochastic Trajectories: The Fokker-Planck-Bohm Equation Driven by the Reduced Density Matrix.

Science.gov (United States)

Avanzini, Francesco; Moro, Giorgio J

2018-03-15

The quantum molecular trajectory is the deterministic trajectory, arising from the Bohm theory, that describes the instantaneous positions of the nuclei of molecules by assuring the agreement with the predictions of quantum mechanics. Therefore, it provides the suitable framework for representing the geometry and the motions of molecules without neglecting their quantum nature. However, the quantum molecular trajectory is extremely demanding from the computational point of view, and this strongly limits its applications. To overcome such a drawback, we derive a stochastic representation of the quantum molecular trajectory, through projection operator techniques, for the degrees of freedom of an open quantum system. The resulting Fokker-Planck operator is parametrically dependent upon the reduced density matrix of the open system. Because of the pilot role played by the reduced density matrix, this stochastic approach is able to represent accurately the main features of the open system motions both at equilibrium and out of equilibrium with the environment. To verify this procedure, the predictions of the stochastic and deterministic representation are compared for a model system of six interacting harmonic oscillators, where one oscillator is taken as the open quantum system of interest. The undeniable advantage of the stochastic approach is that of providing a simplified and self-contained representation of the dynamics of the open system coordinates. Furthermore, it can be employed to study the out of equilibrium dynamics and the relaxation of quantum molecular motions during photoinduced processes, like photoinduced conformational changes and proton transfers.

Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

Science.gov (United States)

Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

2009-11-01

The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

The density matrix - The story of a failed transfer

Energy Technology Data Exchange (ETDEWEB)

Blum, Alexander [MPI fuer Wissenschaftsgeschichte, Berlin (Germany)

2013-07-01

With the discovery of the positron in 1933, Paul Dirac (along with most other physicists) was forced to really take seriously his earlier suggestion that in the world as we know it all negative energy states are occupied and we are thus surrounded by an infinite sea of electrons. What was needed was a way to treat this large number of electrons in a manageable fashion. Dirac resorted to the use of the density matrix, a technique he had earlier used to describe the large number of electrons in complex atoms. Initially, this transfer from atomic physics to what we would nowadays call particle physics was quite successful, and for a few years the density matrix was the state of the art in describing the Dirac electron sea, but then rapidly fell out of favor. I investigate the causes of this ultimately failed transfer and how it relates to changes in the physical notion of the vacuum, changes which eventually eliminated the analogy on which the transfer had been based in the first place.

Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

Science.gov (United States)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2018-05-01

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance g-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute g-tensors for the TiF3 and CuCl42 - complexes, a [2Fe-2S] model of the active center of ferredoxins, and a Mn4CaO5 model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining g-tensors in multireference calculations with a large number of open shells.

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

Science.gov (United States)

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

Science.gov (United States)

Bates, Kevin R.; Daniels, Andrew D.; Scuseria, Gustavo E.

1998-01-01

We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

Many electron variational ground state of the two dimensional Anderson lattice

International Nuclear Information System (INIS)

Zhou, Y.; Bowen, S.P.; Mancini, J.D.

1991-02-01

A variational upper bound of the ground state energy of two dimensional finite Anderson lattices is determined as a function of lattice size (up to 16 x 16). Two different sets of many-electron basis vectors are used to determine the ground state for all values of the coulomb integral U. This variational scheme has been successfully tested for one dimensional models and should give good estimates in two dimensions

Hydride vapor phase GaN films with reduced density of residual electrons and deep traps

International Nuclear Information System (INIS)

Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V.; Yugova, T. G.; Cox, H.; Helava, H.; Makarov, Yu.; Usikov, A. S.

2014-01-01

Electrical properties and deep electron and hole traps spectra are compared for undoped n-GaN films grown by hydride vapor phase epitaxy (HVPE) in the regular process (standard HVPE samples) and in HVPE process optimized for decreasing the concentration of residual donor impurities (improved HVPE samples). It is shown that the residual donor density can be reduced by optimization from ∼10 17  cm −3 to (2–5) × 10 14  cm −3 . The density of deep hole traps and deep electron traps decreases with decreased donor density, so that the concentration of deep hole traps in the improved samples is reduced to ∼5 × 10 13  cm −3 versus 2.9 × 10 16  cm −3 in the standard samples, with a similar decrease in the electron traps concentration

Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

Science.gov (United States)

Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R.

2016-07-01

Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.

The localization-delocalization matrix and the electron-density-weighted connectivity matrix of a finite graphene nanoribbon reconstructed from kernel fragments.

Science.gov (United States)

Timm, Matthew J; Matta, Chérif F; Massa, Lou; Huang, Lulu

2014-11-26

Bader's quantum theory of atoms in molecules (QTAIM) and chemical graph theory, merged in the localization-delocalization matrices (LDMs) and the electron-density-weighted connectivity matrices (EDWCM), are shown to benefit in computational speed from the kernel energy method (KEM). The LDM and EDWCM quantum chemical graph matrices of a 66-atom C46H20 hydrogen-terminated armchair graphene nanoribbon, in 14 (2×7) rings of C2v symmetry, are accurately reconstructed from kernel fragments. (This includes the full sets of electron densities at 84 bond critical points and 19 ring critical points, and the full sets of 66 localization and 4290 delocalization indices (LIs and DIs).) The average absolute deviations between KEM and directly calculated atomic electron populations, obtained from the sum of the LIs and half of the DIs of an atom, are 0.0012 ± 0.0018 e(-) (∼0.02 ± 0.03%) for carbon atoms and 0.0007 ± 0.0003 e(-) (∼0.01 ± 0.01%) for hydrogen atoms. The integration errors in the total electron population (296 electrons) are +0.0003 e(-) for the direct calculation (+0.0001%) and +0.0022 e(-) for KEM (+0.0007%). The accuracy of the KEM matrix elements is, thus, probably of the order of magnitude of the combined precision of the electronic structure calculation and the atomic integrations. KEM appears capable of delivering not only the total energies with chemical accuracy (which is well documented) but also local and nonlocal properties accurately, including the DIs between the fragments (crossing fragmentation lines). Matrices of the intact ribbon, the kernels, the KEM-reconstructed ribbon, and errors are available as Supporting Information .

Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

International Nuclear Information System (INIS)

Appel, H.

2007-05-01

In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f xc from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the propagation

Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

Energy Technology Data Exchange (ETDEWEB)

Appel, H.

2007-05-15

In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

Critical density for Landau damping in a two-electron-component plasma

Energy Technology Data Exchange (ETDEWEB)

Rupp, Constantin F.; López, Rodrigo A.; Araneda, Jaime A. [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción (Chile)

2015-10-15

The asymptotic evolution of an initial perturbation in a collisionless two-electron-component plasma with different temperatures is studied numerically. The transition between linear and nonlinear damping regimes is determined by slowly varying the density of the secondary electron-component using high-resolution Vlasov-Poisson simulations. It is shown that, for fixed amplitude perturbations, this transition behaves as a critical phenomenon with time scales and field amplitudes exhibiting power-law dependencies on the threshold density, similar to the critical amplitude behavior in a single-component plasma.

Variational principles for particles and fields in Heisenberg matrix mechanics

International Nuclear Information System (INIS)

Klein, A.; Li, C.T.; Vassanji, M.

1980-01-01

For many years we have advocated a form of quantum mechanics based on the application of sum rule methods (completeness) to the equations of motion and to the commutation relations, i.e., to Heisenberg matrix mechanics. Sporadically we have discussed or alluded to a variational foundation for this method. In this paper we present a series of variational principles applicable to a range of systems from one-dimensional quantum mechanics to quantum fields. The common thread is that the stationary quantity is the trace of the Hamiltonian over Hilbert space (or over a subspace of interest in an approximation) expressed as a functional of matrix elements of the elementary operators of the theory. These parameters are constrained by the kinematical relations of the theory introduced by the method of Lagrange multipliers. For the field theories, variational principles in which matrix elements of the density operators are chosen as fundamental are also developed. A qualitative discussion of applications is presented

Electron beam cross-linking of natural rubber/linear-low density polyethylene blends

International Nuclear Information System (INIS)

Ahmad, A.; Mohd, D. H.; Abdullah, I.

2005-01-01

Effects of electron beam irradiation on the mechanical properties and morphological structure of natural rubber/linear-low density polyethylene blend was investigated The natural rubber/linear-low density polyethylene blend was prepared by melt blending in a Haake internal mixer at 140 d ig C , rotor speed of 50 rpm, and in 15 min Liquid natural rubber was incorporated into the blend as a compatibilizer Samples in the form of 1 mm sheets were exposed to 50-300 kGy of electron beam irradiation and analyzed for swelling index and gel content, tensile strength, and surface morphology. The result Indicated that gel content and mechanical properties of the samples increased with radiation dosage. The honey-comb structure of the surface morphology in low dosage irradiated samples slowly transformed into a continuous matrix on increasing radiation dose The variation of mechanical and physical properties was due to Increase in cross-linking density in the rubber and plastic phases and rubber-plastic Interaction on irradiation

Two color interferometric electron density measurement in an axially blown arc

Science.gov (United States)

Stoller, Patrick; Carstensen, Jan; Galletti, Bernardo; Doiron, Charles; Sokolov, Alexey; Salzmann, René; Simon, Sandor; Jabs, Philipp

2016-09-01

High voltage circuit breakers protect the power grid by interrupting the current in case of a short circuit. To do so an arc is ignited between two contacts as they separate; transonic gas flow is used to cool and ultimately extinguish the arc at a current-zero crossing of the alternating current. A detailed understanding of the arc interruption process is needed to improve circuit breaker design. The conductivity of the partially ionized gas remaining after the current-zero crossing, a key parameter in determining whether the arc will be interrupted or not, is a function of the electron density. The electron density, in turn, is a function of the detailed dynamics of the arc cooling process, which does not necessarily occur under local thermodynamic equilibrium (LTE) conditions. In this work, we measure the spatially resolved line-integrated index of refraction in a near-current-zero arc stabilized in an axial flow of synthetic air with two nanosecond pulsed lasers at wavelengths of 532 nm and 671 nm. Generating a stable, cylindrically symmetric arc enables us to determine the three-dimensional index of refraction distribution using Abel inversion. Due to the wavelength dependence of the component of the index of refraction related to the free electrons, the information at two different wavelengths can be used to determine the electron density. This information allows us to determine how important it is to take into account non-equilibrium effects for accurate modeling of the physics of decaying arcs.

Density matrix embedding in an antisymmetrized geminal power bath

International Nuclear Information System (INIS)

Tsuchimochi, Takashi; Welborn, Matthew; Van Voorhis, Troy

2015-01-01

Density matrix embedding theory (DMET) has emerged as a powerful tool for performing wave function-in-wave function embedding for strongly correlated systems. In traditional DMET, an accurate calculation is performed on a small impurity embedded in a mean field bath. Here, we extend the original DMET equations to account for correlation in the bath via an antisymmetrized geminal power (AGP) wave function. The resulting formalism has a number of advantages. First, it allows one to properly treat the weak correlation limit of independent pairs, which DMET is unable to do with a mean-field bath. Second, it associates a size extensive correlation energy with a given density matrix (for the models tested), which AGP by itself is incapable of providing. Third, it provides a reasonable description of charge redistribution in strongly correlated but non-periodic systems. Thus, AGP-DMET appears to be a good starting point for describing electron correlation in molecules, which are aperiodic and possess both strong and weak electron correlation

On the dilute gas two particle density matrices of p--H2 and He4

International Nuclear Information System (INIS)

Weres, O.

1976-01-01

In the preceding paper we demonstrated that the reduced two- particle density matrix of simple quantum liquids could profitably be re-expressed in terms of a Taylor expansion of its logarithm about the diagonal. In the present publication we examine the Taylor coefficients which arise when the dilute gas two particle density matrix is expanded in this way. In particular, we evaluate the leading coefficients of p-H 2 and He 4 exactly and extend the Wigner--Kirkwood approximation to provided approximate expressions for them. We demonstrate how these approximate expressions may be applied to yield results superior to those yielded by the ordinary Wigner--Kirkwood approximation. In an appendix we demonstrate how the Block equation for the dilute gas two particle density matrix may be reduced to an equivalent closed set of equations for the leading Taylor coefficients

Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

International Nuclear Information System (INIS)

SivaRanjan, Uppala; Ramachandran, Ramesh

2014-01-01

A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R 2 ) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R 2 experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR

Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

Energy Technology Data Exchange (ETDEWEB)

SivaRanjan, Uppala; Ramachandran, Ramesh, E-mail: rramesh@iisermohali.ac.in [Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Mohali, Sector 81, Manauli, P.O. Box-140306, Mohali, Punjab (India)

2014-02-07

A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R{sup 2}) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R{sup 2} experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.

Bond index: relation to second-order density matrix and charge fluctuations

International Nuclear Information System (INIS)

Giambiagi, M.S. de; Giambiagi, M.; Jorge, F.E.

1985-01-01

It is shown that, in the same way as the atomic charge is an invariant built from the first-order density matrix, the closed-shell generalized bond index is an invariant associated with the second-order reduced density matrix. The active charge of an atom (sum of bond indices) is shown to be the sum of all density correlation functions between it and the other atoms in the molecule; similarly, the self-charge is the fluctuation of its total charge. (Author) [pt

Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

Science.gov (United States)

Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

2017-08-01

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

Quantum Entanglement and Reduced Density Matrices

Science.gov (United States)

Purwanto, Agus; Sukamto, Heru; Yuwana, Lila

2018-05-01

We investigate entanglement and separability criteria of multipartite (n-partite) state by examining ranks of its reduced density matrices. Firstly, we construct the general formula to determine the criterion. A rank of origin density matrix always equals one, meanwhile ranks of reduced matrices have various ranks. Next, separability and entanglement criterion of multipartite is determined by calculating ranks of reduced density matrices. In this article we diversify multipartite state criteria into completely entangled state, completely separable state, and compound state, i.e. sub-entangled state and sub-entangledseparable state. Furthermore, we also shorten the calculation proposed by the previous research to determine separability of multipartite state and expand the methods to be able to differ multipartite state based on criteria above.

Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

DEFF Research Database (Denmark)

Fromager, Emmanuel; Jensen, Hans Jørgen Aagaard

2011-01-01

Range-separated density-functional theory combines wave function theory for the long-range part of the two-electron interaction with density-functional theory for the short-range part. When describing the long-range interaction with non-variational methods, such as perturbation or coupled......-cluster theories, self-consistency effects are introduced in the density functional part, which for an exact solution requires iterations. They are generally assumed to be small but no detailed study has been performed so far. Here, the authors analyze self-consistency when using Møller-Plesset-type (MP......) perturbation theory for the long range interaction. The lowest-order self-consistency corrections to the wave function and the energy, that enter the perturbation expansions at the second and fourth order, respectively, are both expressed in terms of the one-electron reduced density matrix. The computational...

'Anomalous electron transport' with 'Giant Current Density' at room temperature observed with nanogranular materials

International Nuclear Information System (INIS)

Koops, Hans W.P.

2013-01-01

Focused electron beam induced deposition is a novel bottom up nano-structurization technology. An electron beam of high power density is used to generate nano- structures with dimensions > 20 nm, but being composed from amorphous or nanogranular materials with crystals of 2 to 5 nm diameter embedded in a Fullerene matrix. Those compounds are generated in general by secondary or low energy electrons in layers of inorganic, organic, organometallic compounds absorbed to the sample. Those are converted into nanogranular materials by the electron beam following chemical and physical laws, as given by 'Mother Nature'. Metals and amorphous mixtures of chemical compounds from metals are normal resistors, which can carry a current density J 2 . Nanogranular composites like Au/C or Pt/C with metal nanocrystals embedded in a Fullerene matrix have hopping conduction with 0-dimensional Eigen-value characteristics and show 'anomalous electron transport' and can carry 'Giant Current Densities' with values from > 1 MA/cm 2 to 0.1 GA/cm 2 without destruction of the materials. However the area connecting the nanogranular material with a metal with a 3-dimensional electron gas needs to be designed, that the flowing current is reduced to the current density values which the 3-D metal can support without segregation. The basis for a theoretical explanation of the phenomenon can be geometry quantization for Coulomb blockade, of electron surface orbitals around the nanocrystals, hopping conduction, and the limitation of the density of states for phonons in geometry confined non percolated granular materials with strong difference in mass and orientation. Several applications in electronics, signal generators, light sources, detectors, and solar energy harvesting are suggested. (author)

Force-balance and differential equation for the ground-state electron density in atoms and molecules

International Nuclear Information System (INIS)

Amovilli, C.; March, N.H.; Gal, T.; Nagy, A.

2000-01-01

Holas and March (1995) established a force-balance equation from the many-electron Schroedinger equation. Here, the authors propose this as a basis for the construction of a (usually approximate) differential equation for the ground-state electron density. By way of example they present the simple case of two-electron systems with different external potentials but with weak electron-electron Coulomb repulsion λe 2 /r 12 . In this case first-order Rayleigh-Schroedinger (RS) perturbation theory of the ground-state wave function is known to lead to a compact expression for the first-order density matrix γ(r,rprime) in terms of its diagonal density ρ(r) and the density corresponding to λ = 0. This result allows the force-balance equation to be written as a third-order linear, differential homogeneous equation for the ground-state electron density ρ(r). The example of the two-electron Hookean atom is treated: For this case one can also transcend the first-order RS perturbation theory and get exact results for discrete choices of force constants (external potential)

Watching excitons move: the time-dependent transition density matrix

Science.gov (United States)

Ullrich, Carsten

2012-02-01

Time-dependent density-functional theory allows one to calculate excitation energies and the associated transition densities in principle exactly. The transition density matrix (TDM) provides additional information on electron-hole localization and coherence of specific excitations of the many-body system. We have extended the TDM concept into the real-time domain in order to visualize the excited-state dynamics in conjugated molecules. The time-dependent TDM is defined as an implicit density functional, and can be approximately obtained from the time-dependent Kohn-Sham orbitals. The quality of this approximation is assessed in simple model systems. A computational scheme for real molecular systems is presented: the time-dependent Kohn-Sham equations are solved with the OCTOPUS code and the time-dependent Kohn-Sham TDM is calculated using a spatial partitioning scheme. The method is applied to show in real time how locally created electron-hole pairs spread out over neighboring conjugated molecular chains. The coupling mechanism, electron-hole coherence, and the possibility of charge separation are discussed.

General filtering method for electronic speckle pattern interferometry fringe images with various densities based on variational image decomposition.

Science.gov (United States)

Li, Biyuan; Tang, Chen; Gao, Guannan; Chen, Mingming; Tang, Shuwei; Lei, Zhenkun

2017-06-01

Filtering off speckle noise from a fringe image is one of the key tasks in electronic speckle pattern interferometry (ESPI). In general, ESPI fringe images can be divided into three categories: low-density fringe images, high-density fringe images, and variable-density fringe images. In this paper, we first present a general filtering method based on variational image decomposition that can filter speckle noise for ESPI fringe images with various densities. In our method, a variable-density ESPI fringe image is decomposed into low-density fringes, high-density fringes, and noise. A low-density fringe image is decomposed into low-density fringes and noise. A high-density fringe image is decomposed into high-density fringes and noise. We give some suitable function spaces to describe low-density fringes, high-density fringes, and noise, respectively. Then we construct several models and numerical algorithms for ESPI fringe images with various densities. And we investigate the performance of these models via our extensive experiments. Finally, we compare our proposed models with the windowed Fourier transform method and coherence enhancing diffusion partial differential equation filter. These two methods may be the most effective filtering methods at present. Furthermore, we use the proposed method to filter a collection of the experimentally obtained ESPI fringe images with poor quality. The experimental results demonstrate the performance of our proposed method.

Two-component scattering model and the electron density spectrum

Science.gov (United States)

Zhou, A. Z.; Tan, J. Y.; Esamdin, A.; Wu, X. J.

2010-02-01

In this paper, we discuss a rigorous treatment of the refractive scintillation caused by a two-component interstellar scattering medium and a Kolmogorov form of density spectrum. It is assumed that the interstellar scattering medium is composed of a thin-screen interstellar medium (ISM) and an extended interstellar medium. We consider the case that the scattering of the thin screen concentrates in a thin layer represented by a δ function distribution and that the scattering density of the extended irregular medium satisfies the Gaussian distribution. We investigate and develop equations for the flux density structure function corresponding to this two-component ISM geometry in the scattering density distribution and compare our result with the observations. We conclude that the refractive scintillation caused by this two-component ISM scattering gives a more satisfactory explanation for the observed flux density variation than does the single extended medium model. The level of refractive scintillation is strongly sensitive to the distribution of scattering material along the line of sight (LOS). The theoretical modulation indices are comparatively less sensitive to the scattering strength of the thin-screen medium, but they critically depend on the distance from the observer to the thin screen. The logarithmic slope of the structure function is sensitive to the scattering strength of the thin-screen medium, but is relatively insensitive to the thin-screen location. Therefore, the proposed model can be applied to interpret the structure functions of flux density observed in pulsar PSR B2111 + 46 and PSR B0136 + 57. The result suggests that the medium consists of a discontinuous distribution of plasma turbulence embedded in the interstellar medium. Thus our work provides some insight into the distribution of the scattering along the LOS to the pulsar PSR B2111 + 46 and PSR B0136 + 57.

Two-Dimensional Electron Density Measurement of Positive Streamer Discharge in Atmospheric-Pressure Air

Science.gov (United States)

Inada, Yuki; Ono, Ryo; Kumada, Akiko; Hidaka, Kunihiko; Maeyama, Mitsuaki

2016-09-01

The electron density of streamer discharges propagating in atmospheric-pressure air is crucially important for systematic understanding of the production mechanisms of reactive species utilized in wide ranging applications such as medical treatment, plasma-assisted ignition and combustion, ozone production and environmental pollutant processing. However, electron density measurement during the propagation of the atmospheric-pressure streamers is extremely difficult by using the conventional localized type measurement systems due to the streamer initiation jitters and the irreproducibility in the discharge paths. In order to overcome the difficulties, single-shot two-dimensional electron density measurement was conducted by using a Shack-Hartmann type laser wavefront sensor. The Shack-Hartmann sensor with a temporal resolution of 2 ns was applied to pulsed positive streamer discharges generated in an air gap between pin-to-plate electrodes. The electron density a few ns after the streamer initiation was 7*1021m-3 and uniformly distributed along the streamer channel. The electron density and its distribution profile were compared with a previous study simulating similar streamers, demonstrating good agreement. This work was supported in part by JKA and its promotion funds from KEIRIN RACE. The authors like to thank Mr. Kazuaki Ogura and Mr. Kaiho Aono of The University of Tokyo for their support during this work.

Electron density measurements in the TRIAM-1 tokamak

Energy Technology Data Exchange (ETDEWEB)

Mitarai, O; Nakashima, H; Nakamura, K; Hiraki, N; Toi, K [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics

1980-02-01

Electron density measurements in the TRIAM-1 tokamak are carried out by a 140 GHz microwave interferometer. To follow rapid density variations, a high-speed direct-reading type interferometer is constructed. The density of (1 - 20) x 10/sup 13/ cm/sup -3/ is measured.

Electron density measurements in the TRIAM-1 tokamak

International Nuclear Information System (INIS)

Mitarai, Osamu; Nakashima, Hisatoshi; Nakamura, Kazuo; Hiraki, Naoji; Toi, Kazuo

1980-01-01

Electron density measurements in the TRIAM-1 tokamak are carried out by a 140 GHz microwave interferometer. To follow rapid density variations, a high-speed direct-reading type interferometer is constructed. The density of (1 - 20) x 10 13 cm -3 is measured. (author)

A reduced adjoint approach to variational data assimilation

KAUST Repository

Altaf, Muhammad

2013-02-01

The adjoint method has been used very often for variational data assimilation. The computational cost to run the adjoint model often exceeds several original model runs and the method needs significant programming efforts to implement the adjoint model code. The work proposed here is variational data assimilation based on proper orthogonal decomposition (POD) which avoids the implementation of the adjoint of the tangent linear approximation of the original nonlinear model. An ensemble of the forward model simulations is used to determine the approximation of the covariance matrix and only the dominant eigenvectors of this matrix are used to define a model subspace. The adjoint of the tangent linear model is replaced by the reduced adjoint based on this reduced space. Thus the adjoint model is run in reduced space with negligible computational cost. Once the gradient is obtained in reduced space it is projected back in full space and the minimization process is carried in full space. In the paper the reduced adjoint approach to variational data assimilation is introduced. The characteristics and performance of the method are illustrated with a number of data assimilation experiments in a ground water subsurface contaminant model. © 2012 Elsevier B.V.

A reduced adjoint approach to variational data assimilation

KAUST Repository

Altaf, Muhammad; El Gharamti, Mohamad; Heemink, Arnold W.; Hoteit, Ibrahim

2013-01-01

The adjoint method has been used very often for variational data assimilation. The computational cost to run the adjoint model often exceeds several original model runs and the method needs significant programming efforts to implement the adjoint model code. The work proposed here is variational data assimilation based on proper orthogonal decomposition (POD) which avoids the implementation of the adjoint of the tangent linear approximation of the original nonlinear model. An ensemble of the forward model simulations is used to determine the approximation of the covariance matrix and only the dominant eigenvectors of this matrix are used to define a model subspace. The adjoint of the tangent linear model is replaced by the reduced adjoint based on this reduced space. Thus the adjoint model is run in reduced space with negligible computational cost. Once the gradient is obtained in reduced space it is projected back in full space and the minimization process is carried in full space. In the paper the reduced adjoint approach to variational data assimilation is introduced. The characteristics and performance of the method are illustrated with a number of data assimilation experiments in a ground water subsurface contaminant model. © 2012 Elsevier B.V.

Comment on "Nonuniqueness of algebraic first-order density-matrix functionals"

Science.gov (United States)

Gritsenko, O. V.

2018-02-01

Wang and Knowles (WK) [Phys. Rev. A 92, 012520 (2015), 10.1103/PhysRevA.92.012520] have given a counterexample to the conventional in reduced density-matrix functional theory representation of the second-order reduced density matrix (2RDM) Γi j ,k l in the basis of the natural orbitals as a function Γi j ,k l(n ) of the orbital occupation numbers (ONs) ni. The observed nonuniqueness of Γi j ,k l for prototype systems of different symmetry has been interpreted as the inherent inability of ON functions to reproduce the 2RDM, due to the insufficient information contained in the 1RDM spectrum. In this Comment, it is argued that, rather than totally invalidating Γi j ,k l(n ) , the WK example exposes its symmetry dependence which, as well as the previously established analogous dependence in density functional theory, is demonstrated with a general formulation based on the Levy constrained search.

Consolidation of titanium matrix composites to maximum density by different hot pressing techniques

International Nuclear Information System (INIS)

Montealegre Melendez, I.; Neubauer, E.; Danninger, H.

2010-01-01

In this present work, TiMMCs were manufactured through conventional and inductive hot pressing techniques. The starting materials were two titanium based powders as metal matrices, and two types of reinforcements, carbon nanofibres and nano-micro-boron particles. After several manufacturing runs with varying parameters, especially, optimized hot pressing parameters, the titanium compacts were characterized. Density and hardness measurements, chemical analyses and microstructural studies were conducted. The two objectives of this work were achieved. On one hand the influence, in the properties of TiMMCs, of the starting materials as matrix powder and reinforcements was determined. Higher content of impurities from the starting materials affected the hardness and the microstructure of the composites, independently of the manufacturing process. On another hand, the study of variations of the manufacturing process as temperature of consolidation and soaking time was reported. Higher densification was obtained at higher consolidation temperature; however, reaction between the matrix and the carbonaceous reinforcement was detected.

Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement

International Nuclear Information System (INIS)

March, Norman H.; Akbari, Ali; Rubio, Angel

2007-01-01

For arbitrary interparticle interaction u(r 12 ), the model two-electron atom in the title is shown to be such that the ground-state electron density ρ(r) is determined uniquely by the correlated kinetic energy density t R (r) of the relative motion. Explicit results for t R (r) are presented for the Hookean atom with force constant k=1/4, and also for u(r 12 )=(λ)/(r 12 2 ) . Possible relevance of the Hookean atom treatment to the ground state of the helium atom itself is briefly discussed

Extending the range of real time density matrix renormalization group simulations

Science.gov (United States)

Kennes, D. M.; Karrasch, C.

2016-03-01

We discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement these modifications within any standard matrix product state (MPS) based formulation of the method. Most importantly, we show how to 'combine' the Schrödinger and Heisenberg time evolutions of arbitrary pure states | ψ 〉 and operators A in the evaluation of 〈A〉ψ(t) = 〈 ψ | A(t) | ψ 〉 . This includes quantum quenches. The generalization to (non-)thermal mixed state dynamics 〈A〉ρ(t) =Tr [ ρA(t) ] induced by an initial density matrix ρ is straightforward. In the context of linear response (ground state or finite temperature T > 0) correlation functions, one can extend the simulation time by a factor of two by 'exploiting time translation invariance', which is efficiently implementable within MPS DMRG. We present a simple analytic argument for why a recently-introduced disentangler succeeds in reducing the effort of time-dependent simulations at T > 0. Finally, we advocate the python programming language as an elegant option for beginners to set up a DMRG code.

Variation of Ring Width and Wood Density in Two Unmanaged Stands of the Mediterranean Oak Quercus faginea

Directory of Open Access Journals (Sweden)

Vicelina B. Sousa

2018-01-01

Full Text Available Ring width and wood density variation were studied from pith-to-bark and along the stem in two naturally regenerated stands of Quercus faginea Lam. in Portugal. Ring width was significantly different between sites, in both heartwood and sapwood rings, ranging from 1.83 mm to 2.52 mm and from 0.77 mm to 2.11 mm, respectively. Wood density was significantly different between sites only in the heartwood, i.e., 914 kg m−3 and 1037 kg m−3. Site effects were the main source of variation for ring width and wood density within the heartwood as well as for sapwood ring width, while the between-tree effects explained more the density variation within the sapwood. Wood density showed within-tree uniformity that was not affected by site. The stand characteristics such as basal area and tree age may override the environmental growth conditions. There was also a weak correlation between wood density and ring width components therefore suggesting the possibility of forestry management for both fast tree growth and high wood density.

DensToolKit: A comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields

Science.gov (United States)

Solano-Altamirano, J. M.; Hernández-Pérez, Julio M.

2015-11-01

DensToolKit is a suite of cross-platform, optionally parallelized, programs for analyzing the molecular electron density (ρ) and several fields derived from it. Scalar and vector fields, such as the gradient of the electron density (∇ρ), electron localization function (ELF) and its gradient, localized orbital locator (LOL), region of slow electrons (RoSE), reduced density gradient, localized electrons detector (LED), information entropy, molecular electrostatic potential, kinetic energy densities K and G, among others, can be evaluated on zero, one, two, and three dimensional grids. The suite includes a program for searching critical points and bond paths of the electron density, under the framework of Quantum Theory of Atoms in Molecules. DensToolKit also evaluates the momentum space electron density on spatial grids, and the reduced density matrix of order one along lines joining two arbitrary atoms of a molecule. The source code is distributed under the GNU-GPLv3 license, and we release the code with the intent of establishing an open-source collaborative project. The style of DensToolKit's code follows some of the guidelines of an object-oriented program. This allows us to supply the user with a simple manner for easily implement new scalar or vector fields, provided they are derived from any of the fields already implemented in the code. In this paper, we present some of the most salient features of the programs contained in the suite, some examples of how to run them, and the mathematical definitions of the implemented fields along with hints of how we optimized their evaluation. We benchmarked our suite against both a freely-available program and a commercial package. Speed-ups of ˜2×, and up to 12× were obtained using a non-parallel compilation of DensToolKit for the evaluation of fields. DensToolKit takes similar times for finding critical points, compared to a commercial package. Finally, we present some perspectives for the future development and

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Science.gov (United States)

Motamarri, Phani; Gavini, Vikram

2018-04-01

We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density functional formulation and nature of steady-state forces

International Nuclear Information System (INIS)

Hyldgaard, P

2012-01-01

The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum statistical mechanics provide consistent but computational costly approaches; alternatively, the use of density-dependent ballistic-transport calculations (e.g., Lang 1995 Phys. Rev. B 52 5335), here denoted ‘DBT’, provides computationally efficient (approximate) atomistic characterizations of the electron behavior but has until now lacked a formal justification. This paper presents an exact, variational nonequilibrium thermodynamic theory for fully interacting tunneling and provides a rigorous foundation for frozen-nuclei DBT calculations as a lowest-order approximation to an exact nonequilibrium thermodynamic density functional evaluation. The theory starts from the complete electron nonequilibrium quantum statistical mechanics and I identify the operator for the nonequilibrium Gibbs free energy which, generally, must be treated as an implicit solution of the fully interacting many-body dynamics. I demonstrate a minimal property of a functional for the nonequilibrium thermodynamic grand potential which thus uniquely identifies the solution as the exact nonequilibrium density matrix. I also show that the uniqueness-of-density proof from a closely related Lippmann-Schwinger collision density functional theory (Hyldgaard 2008 Phys. Rev. B 78 165109) makes it possible to express the variational nonequilibrium thermodynamic description as a single-particle formulation based on universal electron-density functionals; the full nonequilibrium single-particle formulation improves the DBT method, for example, by a more refined account of Gibbs free energy effects. I illustrate a formal evaluation of the zero-temperature thermodynamic grand potential value which I find is closely related to the variation in the scattering phase shifts and hence to Friedel density oscillations. This paper also discusses the

Tsunami Speed Variations in Density-stratified Compressible Global Oceans

Science.gov (United States)

Watada, S.

2013-12-01

Recent tsunami observations in the deep ocean have accumulated unequivocal evidence that tsunami traveltime delays compared with the linear long-wave tsunami simulations occur during tsunami propagation in the deep ocean. The delay is up to 2% of the tsunami traveltime. Watada et al. [2013] investigated the cause of the delay using the normal mode theory of tsunamis and attributed the delay to the compressibility of seawater, the elasticity of the solid earth, and the gravitational potential change associated with mass motion during the passage of tsunamis. Tsunami speed variations in the deep ocean caused by seawater density stratification is investigated using a newly developed propagator matrix method that is applicable to seawater with depth-variable sound speeds and density gradients. For a 4-km deep ocean, the total tsunami speed reduction is 0.45% compared with incompressible homogeneous seawater; two thirds of the reduction is due to elastic energy stored in the water and one third is due to water density stratification mainly by hydrostatic compression. Tsunami speeds are computed for global ocean density and sound speed profiles and characteristic structures are discussed. Tsunami speed reductions are proportional to ocean depth with small variations, except for in warm Mediterranean seas. The impacts of seawater compressibility and the elasticity effect of the solid earth on tsunami traveltime should be included for precise modeling of trans-oceanic tsunamis. Data locations where a vertical ocean profile deeper than 2500 m is available in World Ocean Atlas 2009. The dark gray area indicates the Pacific Ocean defined in WOA09. a) Tsunami speed variations. Red, gray and black bars represent global, Pacific, and Mediterranean Sea, respectively. b) Regression lines of the tsunami velocity reduction for all oceans. c)Vertical ocean profiles at grid points indicated by the stars in Figure 1.

Electron density in non-ideal metal complexes. Pt. 1

International Nuclear Information System (INIS)

Varghese, J.N.; Maslen, E.N.

1985-01-01

The structure of copper sulphate pentahydrate was refined using an accurate set of X-ray data: Msub(r)=249.68, triclinic, Panti 1, a=6.1224(4), b=10.7223(4), c=5.9681(4) A, α=82.35(2), β=107.33(2), γ=102.60(4) 0 , V=364.02(3) A 3 , Z=2, Dsub(x)=2.278 Mg m -3 , Mo Kα, lambda=0.71069 A, μ=3.419 mm -1 , F(000)=254.0, T=298 K, R=0.039 for 7667 reflections. The structural parameters are compared with those obtained by neutron diffraction. The differences between X-ray and neutron positions are related to the hydrogen bonding in the structure. The dominant features in the residual density near the two crystallographically independent Cu atoms result from the redistribution of 3d electrons due to bonding. The density is anisotropic, as expected in view of the Jahn-Teller distortion in the structure. Marked differences in the d-electron distributions for the two Cu atoms correlate with small variations in molecular geometry. Second-nearest-neighbour effects, such as those arising from differently oriented ligating waters, are significant in this structure. Sharp features in the difference density close to the Cu nuclei are similar to those in other Cu 2+ complexes, indicating that the electron density in this region is more reliable than previously believed. (orig.)

Electronic structure of the Fe2 molecule in the local-spin-density approximation

International Nuclear Information System (INIS)

Dhar, S.; Kestner, N.R.

1988-01-01

Ab initio self-consistent all-electron spin-polarized calculations have been performed for the ground-state properties of the Fe 2 molecule using the local-spin-density approximation. A Gaussian orbital basis is employed and all the two-electron integrals are evaluated analytically. The matrix elements of the exchange-correlation potential are computed numerically. The total energy, the binding energy, the equilibrium distance, vibrational frequency, and the ground-state configurations are reported and compared with other calculations and experimental results

Nucleon matrix elements using the variational method in lattice QCD

International Nuclear Information System (INIS)

Dragos, J.; Kamleh, W.; Leinweber, D.B.; Zanotti, J.M.; Rakow, P.E.L.; Young, R.D.; Adelaide Univ., SA

2016-06-01

The extraction of hadron matrix elements in lattice QCD using the standard two- and threepoint correlator functions demands careful attention to systematic uncertainties. One of the most commonly studied sources of systematic error is contamination from excited states. We apply the variational method to calculate the axial vector current g_A, the scalar current g_S and the quark momentum fraction left angle x right angle of the nucleon and we compare the results to the more commonly used summation and two-exponential fit methods. The results demonstrate that the variational approach offers a more efficient and robust method for the determination of nucleon matrix elements.

Electron-electron scattering in linear transport in two-dimensional systems

DEFF Research Database (Denmark)

Hu, Ben Yu-Kuang; Flensberg, Karsten

1996-01-01

We describe a method for numerically incorporating electron-electron scattering in quantum wells for small deviations of the distribution function from equilibrium, within the framework of the Boltzmann equation. For a given temperature T and density n, a symmetric matrix needs to be evaluated only...... once, and henceforth it can be used to describe electron-electron scattering in any Boltzmann equation linear-response calculation for that particular T and n. Using this method, we calculate the distribution function and mobility for electrons in a quantum well, including full finite...

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

Energy Technology Data Exchange (ETDEWEB)

Ruiz Ruiz, J.; White, A. E. [MIT-Plasma Science and Fusion Center, Cambridge, Massachusetts 02139 (United States); Ren, Y.; Guttenfelder, W.; Kaye, S. M.; Leblanc, B. P.; Mazzucato, E. [Princeton Plasma Physics Laboratory, Princeton, New Jersey 08543 (United States); Lee, K. C. [National Fusion Research Institute, Daejeon (Korea, Republic of); Domier, C. W. [University of California at Davis, Davis, California 95616 (United States); Smith, D. R. [University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Yuh, H. [Nova Photonics, Inc., Princeton, New Jersey 08540 (United States)

2015-12-15

Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which is shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.

Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix

International Nuclear Information System (INIS)

Franca, Fernando

1995-01-01

In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author)

Single-particle density matrix of liquid 4He

International Nuclear Information System (INIS)

Vakarchuk, I.A.

2008-01-01

The density single-particle matrix in the coordinate notation was calculated based on the expression for the interacting Bose-particle N system density matrix. Under the low temperatures the mentioned matrix in the first approximation enables to reproduce the Bogoliubov theory results. In the classical terms the mentioned theory enables to reproduce the results of the theory of the classical fluids in the approximation of the chaotic phases. On the basis of the density single-particle matrix one managed to obtain the function of the pulse distribution of the particles, the Bose-liquid average kinetic energy, and to study the Bose-Einstein condensation phenomenon [ru

Gradient-based stochastic estimation of the density matrix

Science.gov (United States)

Wang, Zhentao; Chern, Gia-Wei; Batista, Cristian D.; Barros, Kipton

2018-03-01

Fast estimation of the single-particle density matrix is key to many applications in quantum chemistry and condensed matter physics. The best numerical methods leverage the fact that the density matrix elements f(H)ij decay rapidly with distance rij between orbitals. This decay is usually exponential. However, for the special case of metals at zero temperature, algebraic decay of the density matrix appears and poses a significant numerical challenge. We introduce a gradient-based probing method to estimate all local density matrix elements at a computational cost that scales linearly with system size. For zero-temperature metals, the stochastic error scales like S-(d+2)/2d, where d is the dimension and S is a prefactor to the computational cost. The convergence becomes exponential if the system is at finite temperature or is insulating.

Metal-insulator transition in disordered systems from the one-body density matrix

DEFF Research Database (Denmark)

Olsen, Thomas; Resta, Raffaele; Souza, Ivo

2017-01-01

The insulating state of matter can be probed by means of a ground state geometrical marker, which is closely related to the modern theory of polarization (based on a Berry phase). In the present work we show that this marker can be applied to determine the metal-insulator transition in disordered...... the one-body density matrix. The approach has a general ab initio formulation and could in principle be applied to realistic disordered materials by standard electronic structure methods....... systems. In particular, for noninteracting systems the geometrical marker can be obtained from the configurational average of the norm-squared one-body density matrix, which can be calculated within open as well as periodic boundary conditions. This is in sharp contrast to a classification based...

Large-distance and long-time asymptotic behavior of the reduced density matrix in the non-linear Schroedinger model

Energy Technology Data Exchange (ETDEWEB)

Kozlowski, K.K.

2010-12-15

Starting from the form factor expansion in finite volume, we derive the multidimensional generalization of the so-called Natte series for the zero-temperature, time and distance dependent reduced density matrix in the non-linear Schroedinger model. This representation allows one to read-off straightforwardly the long-time/large-distance asymptotic behavior of this correlator. Our method of analysis reduces the complexity of the computation of the asymptotic behavior of correlation functions in the so-called interacting integrable models, to the one appearing in free fermion equivalent models. We compute explicitly the first few terms appearing in the asymptotic expansion. Part of these terms stems from excitations lying away from the Fermi boundary, and hence go beyond what can be obtained by using the CFT/Luttinger liquid based predictions. (orig.)

Fourier transform infrared imaging of femoral neck bone: reduced heterogeneity of mineral-to-matrix and carbonate-to-phosphate and more variable crystallinity in treatment-naive fracture cases compared with fracture-free controls.

Science.gov (United States)

Gourion-Arsiquaud, Samuel; Lukashova, Lyudmilla; Power, Jon; Loveridge, Nigel; Reeve, Jonathan; Boskey, Adele L

2013-01-01

After the age of 60 years, hip fracture risk strongly increases, but only a fifth of this increase is attributable to reduced bone mineral density (BMD, measured clinically). Changes in bone quality, specifically bone composition as measured by Fourier transform infrared spectroscopic imaging (FTIRI), also contribute to fracture risk. Here, FTIRI was applied to study the femoral neck and provide spatially derived information on its mineral and matrix properties in age-matched fractured and nonfractured bones. Whole femoral neck cross sections, divided into quadrants along the neck's axis, from 10 women with hip fracture and 10 cadaveric controls were studied using FTIRI and micro-computed tomography. Although 3-dimensional micro-CT bone mineral densities were similar, the mineral-to-matrix ratio was reduced in the cases of hip fracture, confirming previous reports. New findings were that the FTIRI microscopic variation (heterogeneity) of the mineral-to-matrix ratio was substantially reduced in the fracture group as was the heterogeneity of the carbonate-to-phosphate ratio. Conversely, the heterogeneity of crystallinity was increased. Increased variation of crystallinity was statistically associated with reduced variation of the carbonate-to-phosphate ratio. Anatomical variation in these properties between the different femoral neck quadrants was reduced in the fracture group compared with controls. Although our treatment-naive patients had reduced rather than increased bending resistance, these changes in heterogeneity associated with hip fracture are in another way comparable to the effects of experimental bisphosphonate therapy, which decreases heterogeneity and other indicators of bone's toughness as a material. Copyright © 2013 American Society for Bone and Mineral Research.

Monitoring temporal microstructural variations of skeletal muscle tissues by multispectral Mueller matrix polarimetry

Science.gov (United States)

Dong, Yang; He, Honghui; He, Chao; Ma, Hui

2017-02-01

Mueller matrix polarimetry is a powerful tool for detecting microscopic structures, therefore can be used to monitor physiological changes of tissue samples. Meanwhile, spectral features of scattered light can also provide abundant microstructural information of tissues. In this paper, we take the 2D multispectral backscattering Mueller matrix images of bovine skeletal muscle tissues, and analyze their temporal variation behavior using multispectral Mueller matrix parameters. The 2D images of the Mueller matrix elements are reduced to the multispectral frequency distribution histograms (mFDHs) to reveal the dominant structural features of the muscle samples more clearly. For quantitative analysis, the multispectral Mueller matrix transformation (MMT) parameters are calculated to characterize the microstructural variations during the rigor mortis and proteolysis processes of the skeletal muscle tissue samples. The experimental results indicate that the multispectral MMT parameters can be used to judge different physiological stages for bovine skeletal muscle tissues in 24 hours, and combining with the multispectral technique, the Mueller matrix polarimetry and FDH analysis can monitor the microstructural variation features of skeletal muscle samples. The techniques may be used for quick assessment and quantitative monitoring of meat qualities in food industry.

Angular correlation of autoionization electrons and photons emitted from collisionally aligned atomic states

International Nuclear Information System (INIS)

Eichler, J.; Fritsch, W.

1976-01-01

The angular correlation of autoionization electrons or of photons ejected from collisionally aligned excited atoms is calculated assuming unpolarized beam and target, and polarization-insensitive detectors. Starting from the two-step hypothesis for the formation and decay of the intermediate excited atoms, the angular correlation is expressed in terms of the density matrix describing the excited system. Using the symmetries of the density matrix, a minimal set of independent matrix elements is given and the conditions for which a complete determination of this set is experimentally possible are discussed. For the case of electron emission, simple examples are pointed out in which the angular correlation is independent of the reduced Coulomb matrix elements describing the decay. (author)

Conditional density matrix: systems and subsystems in quantum mechanics

International Nuclear Information System (INIS)

Belokurov, V.V.; Khrustalev, O.A.; Sadovnichij, V.A.; Timofeevskaya, O.D.

2003-01-01

A new quantum mechanical notion - Conditional Density Matrix - is discussed and is applied to describe some physical processes. This notion is a natural generalization of von Neumann density matrix for such processes as divisions of quantum systems into subsystems and reunifications of subsystems into new joint systems. Conditional Density Matrix assigns a quantum state to a subsystem of a composite system on condition that another part of the composite system is in some pure state

Projected quasiparticle theory for molecular electronic structure

Science.gov (United States)

Scuseria, Gustavo E.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Samanta, Kousik; Ellis, Jason K.

2011-09-01

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry.

Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

Science.gov (United States)

Putz, Mihai V

2009-11-10

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

Directory of Open Access Journals (Sweden)

Mihai V. Putz

2009-11-01

Full Text Available The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving many-electronic systems.

Decoherence dynamics of two charge qubits in vertically coupled quantum dots

International Nuclear Information System (INIS)

Ben Chouikha, W.; Bennaceur, R.; Jaziri, S.

2007-01-01

The decoherence dynamics of two charge qubits in a double quantum dot is investigated theoretically. We consider the quantum dynamics of two interacting electrons in a vertically coupled quantum dot driven by an external electric field. We derive the equations of motion for the density matrix, in which the presence of an electron confined in the double dot represents one qubit. A Markovian approach to the dynamical evolution of the reduced density matrix is adopted. We evaluate the concurrence of two qubits in order to study the effect of acoustic phonons on the entanglement. We also show that the disentanglement effect depends on the double dot parameters and increases with the temperature

Time-Dependent Density Functional Theory for Open Systems and Its Applications.

Science.gov (United States)

Chen, Shuguang; Kwok, YanHo; Chen, GuanHua

2018-02-20

Photovoltaic devices, electrochemical cells, catalysis processes, light emitting diodes, scanning tunneling microscopes, molecular electronics, and related devices have one thing in common: open quantum systems where energy and matter are not conserved. Traditionally quantum chemistry is confined to isolated and closed systems, while quantum dissipation theory studies open quantum systems. The key quantity in quantum dissipation theory is the reduced system density matrix. As the reduced system density matrix is an O(M! × M!) matrix, where M is the number of the particles of the system of interest, quantum dissipation theory can only be employed to simulate systems of a few particles or degrees of freedom. It is thus important to combine quantum chemistry and quantum dissipation theory so that realistic open quantum systems can be simulated from first-principles. We have developed a first-principles method to simulate the dynamics of open electronic systems, the time-dependent density functional theory for open systems (TDDFT-OS). Instead of the reduced system density matrix, the key quantity is the reduced single-electron density matrix, which is an N × N matrix where N is the number of the atomic bases of the system of interest. As the dimension of the key quantity is drastically reduced, the TDDFT-OS can thus be used to simulate the dynamics of realistic open electronic systems and efficient numerical algorithms have been developed. As an application, we apply the method to study how quantum interference develops in a molecular transistor in time domain. We include electron-phonon interaction in our simulation and show that quantum interference in the given system is robust against nuclear vibration not only in the steady state but also in the transient dynamics. As another application, by combining TDDFT-OS with Ehrenfest dynamics, we study current-induced dissociation of water molecules under scanning tunneling microscopy and follow its time dependent

Analysis of Total Electron Content and Electron Density Profile during Different Geomagnetic Storms

Science.gov (United States)

Chapagain, N. P.; Rana, B.; Adhikari, B.

2017-12-01

Total Electron content (TEC) and electron density are the key parameters in the mitigation of ionospheric effects on radio communication system. Detail study of the TEC and electron density variations has been carried out during geomagnetic storms, with longitude and latitude, for four different locations: (13˚N -17˚N, 88˚E -98˚E), (30˚N-50˚N, 120˚W -95˚W), (29˚S-26˚S, 167˚W-163˚W,) and (60˚S-45˚S, 120˚W-105˚W) using the Gravity Recovery and Climate Experiment (GRACE) satellite observations. In order to find the geomagnetic activity, the solar wind parameters such as north-south component of inter planetary magnetic field (Bz), plasma drift velocity (Vsw), flow pressure (nPa), AE, Dst and Kp indices were obtained from Operating Mission as Nodes on the Internet (OMNI) web system. The data for geomagnetic indices have been correlated with the TEC and electron density for four different events of geomagnetic storms on 6 April 2008, 27 March 2008, 4 September 2008, and 11 October 2008. The result illustrates that the observed TEC and electron density profile significantly vary with longitudes and latitudes. This study illustrates that the values of TEC and the vertical electron density profile are influenced by the solar wind parameters associated with solar activities. The peak values of electron density and TEC increase as the geomagnetic storms become stronger. Similarly, the electron density profile varies with altitudes, which peaks around the altitude range of about 250- 350 km, depending on the strength of geomagnetic storms. The results clearly show that the peak electron density shifted to higher altitude (from about 250 km to 350 km) as the geomagnetic disturbances becomes stronger.

Temporal variations of electron density and temperature in Kr/Ne/H2 photoionized plasma induced by nanosecond pulses from extreme ultraviolet source

Science.gov (United States)

Saber, I.; Bartnik, A.; Wachulak, P.; Skrzeczanowski, W.; Jarocki, R.; Fiedorowicz, H.

2017-06-01

Spectral investigations of low-temperature photoionized plasmas created in a Kr/Ne/H2 gas mixture were performed. The low-temperature plasmas were generated by gas mixture irradiation using extreme ultraviolet pulses from a laser-plasma source. Emission spectra in the ultraviolet/visible range from the photoionized plasmas contained lines that mainly corresponded to neutral atoms and singly charged ions. Temporal variations in the plasma electron temperature and electron density were studied using different characteristic emission lines at various delay times. Results, based on Kr II lines, showed that the electron temperature decreased from 1.7 to 0.9 eV. The electron densities were estimated using different spectral lines at each delay time. In general, except for the Hβ line, in which the electron density decreased from 3.78 × 1016 cm-3 at 200 ns to 5.77 × 1015 cm-3 at 2000 ns, most of the electron density values measured from the different lines were of the order of 1015 cm-3 and decreased slightly while maintaining the same order when the delay time increased. The time dependences of the measured and simulated intensities of a spectral line of interest were also investigated. The validity of the partial or full local thermodynamic equilibrium (LTE) conditions in plasma was explained based on time-resolved electron density measurements. The partial LTE condition was satisfied for delay times in the 200 ns to 1500 ns range. The results are summarized, and the dominant basic atomic processes in the gas mixture photoionized plasma are discussed.

Cortical Matrix Mineral Density Measured Non-invasively in Pre- and Postmenopausal Women and a Woman with Vitamin D Dependent Rickets.

Science.gov (United States)

Chiang, Cherie Y; Zebaze, Roger; Wang, Xiao-Fang; Ghasem-Zadeh, Ali; Zajac, Jeffrey D; Seeman, Ego

2018-02-28

Reduced bone mineral density (BMD) may be due to reduced mineralized bone matrix volume, incomplete secondary mineralization or reduced primary mineralization. As bone biopsy is invasive, we hypothesized that non-invasive image acquisition at high resolution can accurately quantify matrix mineral density (MMD). Quantification of MMD was confined to voxels attenuation photons above 80% of that produced by fully mineralized bone matrix because attenuation at this level is due to variation in mineralization not porosity. To assess accuracy, 9 cadaveric distal radii were imaged at a voxel size of 82 microns using high resolution peripheral quantitative computed tomography (HR-pQCT, XtremeCT, Scanco Medical AG, Switzerland) and compared with VivaCT 40 (µCT) at 19 microns voxel size. Associations between MMD and porosity were studied in 94 heathy vitamin D replete pre-menopausal, 77 post-menopausal women, and in a 27 year-old woman with vitamin-D Dependent Rickets (VDDR). Microstructure and MMD were quantified using StrAx (StraxCorp, Melbourne, Australia). MMD measured by HR-pQCT and µCT correlated (R = 0.87; p woman with VDDR, MMD was 5.6 SD lower, and porosity was 5.6 SD higher, than the respective trait means in premenopausal women. BMD was reduced (Z scores femoral neck - 4.3 SD, lumbar spine - 3.8 SD). Low radiation HR-pQCT may facilitate non-invasive quantification of bone's MMD and microstructure in health, disease and during treatment. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Mass variation effect of teki grass (cyperus rotundus) composite against tensile strength and density

Science.gov (United States)

Rafiq Yanhar, Muhammad; Haris Nasution, A.

2018-05-01

The primary purpose of this study is to determine the tensile strength using ASTM D638 - 02a type IVB and density of teki grass (Cyperus rotundus) composite. The production process is carried out by mass variation of 2 gr, 3 gr, and 4 gr. Hand lay-up method with three repetitions is applied. Teki grass is chosen because it is easy to find and has some advantages biodegradable, harmless to health, available in large quantities, and cost-efficient. The test result showed the largest tensile strength is 21,61 MPa at 2-gram mass fiber. Fiber addition to 3 gram and 4-gram cause tensile strength decreases to 18,51 MPa and 11,65 MPa. It happens because the fibers are random and spread in all directions, so many fibers are undirectional with the tensile force. Beside that fibers addition made matrix volume reduced and a bond between fiber and matrix decreases, finally make fiber unable to hold the tensile force properly. It is recommended to use another type of ASTM D638 - 02a which has a larger narrow section like type I (13 mm) and type III (19mm) so specimens are not broken when removed from the mold, and there isn’t any decrease in tensile strength.Density test showed that fiber mass does not significantly affect the density.

Fourier Transformed Infra-Red Imaging of Femoral Neck Bone: Reduced Heterogeneity of Mineral-to-Matrix and Carbonate-to-Phosphate and more Variable Crystallinity in Treatment-Naïve Fracture Cases compared to Fracture-Free Controls

Science.gov (United States)

Gourion-Arsiquaud, Samuel; Lukashova, Lyudmilla; Power, Jon; Loveridge, Nigel; Reeve, Jonathan; Boskey, Adele L.

2012-01-01

After age 60 hip fracture risk strongly increases, but only a fifth of this increase is attributable to reduced mineral density (BMD, measured clinically). Changes in bone quality, specifically bone composition as measured by Fourier Transform Infrared spectroscopic imaging (FTIRI), also contribute to fracture risk. Here, FTIRI was applied to study the femoral neck and provide spatially derived information on its mineral and matrix properties in age-matched fractured and non-fractured bones. Whole femoral neck cross sections, divided into quadrants along the neck’s axis, from 10 women with hip fracture and 10 cadaveric controls were studied using FTIRI and micro-computed Tomography. Although 3-dimensional micro-CT bone mineral densities were similar, the mineral-to-matrix ratio was reduced in the cases of hip fracture, confirming previous reports. New findings were that the FTIRI microscopic variation (heterogeneity) of the mineral-to-matrix ratio was substantially reduced in the fracture group as was the heterogeneity of the carbonate-to-phosphate ratio. Conversely, the heterogeneity of crystallinity was increased. Increased variation of crystallinity was statistically associated with reduced variation of the carbonate-to-phosphate ratio. Anatomical variation in these properties between the different femoral neck quadrants was reduced in the fracture group compared to controls. While our treatment-naïve patients had reduced rather than increased bending resistance, these changes in heterogeneity associated with hip fracture are in another way comparable to the effects of experimental bisphosphonate therapy, which decreases heterogeneity and other indicators of bone’s toughness as a material. PMID:22865771

The study of dynamics of electrons in the presence of large current densities

International Nuclear Information System (INIS)

Garcia, G.

2007-11-01

The runaway electron effect is considered in different fields: nuclear fusion, or the heating of the solar corona. In this thesis, we are interested in runaway electrons in the ionosphere. We consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a parallel electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. A computational example is given illustrating the approach to equilibrium and the impact of the different terms. Then, a static electric field is applied in a new sample run. In this run, the electrons move in the z direction, parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density up to 20% of the total current density. Nevertheless, we note that the divergence free of the current density is not conserved. We introduce major changes in order to take into account the variation of the different moments of the ion distribution functions. We observe that the electron distribution functions are still non-Maxwellian. Runaway electrons are created and carry the current density. The core distribution stay at rest. As these electrons undergo less collisions, they increase the plasma conductivity. We make a parametric study. We fit the electron distribution function by two Maxwellian. We show that the time to reach the maximal current density is a key point. Thus, when we increase this time, we modify the temperatures. The current density plays a primary role. When the current density increases, all the moments of the distributions increase: electron density and mean velocity of the suprathermal distribution and the electron temperature of the core and

Stationary solution of a time dependent density matrix formalism

International Nuclear Information System (INIS)

Tohyama, Mitsuru

1994-01-01

A stationary solution of a time-dependent density-matrix formalism, which is an extension of the time-dependent Hartree-Fock theory to include the effects of two-body correlations, is obtained for the Lipkin model hamiltonian, using an adiabatic treatment of the two-body interaction. It is found that the obtained result is a reasonable approximation for the exact solution of the model. (author)

The rigorous stochastic matrix multiplication scheme for the calculations of reduced equilibrium density matrices of open multilevel quantum systems

International Nuclear Information System (INIS)

Chen, Xin

2014-01-01

Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems

Uncertainty relations and reduced density matrices: Mapping many-body quantum mechanics onto four particles

Science.gov (United States)

Mazziotti, David A.; Erdahl, Robert M.

2001-04-01

For the description of ground-state correlation phenomena an accurate mapping of many-body quantum mechanics onto four particles is developed. The energy for a quantum system with no more than two-particle interactions may be expressed in terms of a two-particle reduced density matrix (2-RDM), but variational optimization of the 2-RDM requires that it corresponds to an N-particle wave function. We derive N-representability conditions on the 2-RDM that guarantee the validity of the uncertainty relations for all operators with two-particle interactions. One of these conditions is shown to be necessary and sufficient to make the RDM solutions of the dispersion condition equivalent to those from the contracted Schrödinger equation (CSE) [Mazziotti, Phys. Rev. A 57, 4219 (1998)]. In general, the CSE is a stronger N-representability condition than the dispersion condition because the CSE implies the dispersion condition as well as additional N-representability constraints from the Hellmann-Feynman theorem. Energy minimization subject to the representability constraints is performed for a boson model with 10, 30, and 75 particles. Even when traditional wave-function methods fail at large perturbations, the present method yields correlation energies within 2%.

Regular perturbation theory for two-electron atoms

International Nuclear Information System (INIS)

Feranchuk, I.D.; Triguk, V.V.

2011-01-01

Regular perturbation theory (RPT) for the ground and excited states of two-electron atoms or ions is developed. It is shown for the first time that summation of the matrix elements from the electron-electron interaction operator over all intermediate states can be calculated in a closed form by means of the two-particle Coulomb Green's function constructed in the Letter. It is shown that the second order approximation of RPT includes the main part of the correlation energy both for the ground and excited states. This approach can be also useful for description of two-electron atoms in external fields. -- Highlights: → We develop regular perturbation theory for the two-electron atoms or ions. → We calculate the sum of the matrix elements over all intermediate states. → We construct the two-particle Coulomb Green's function.

Edge electron density profiles and fluctuations measured by two-dimensional beam emission spectroscopy in the KSTAR

Energy Technology Data Exchange (ETDEWEB)

Nam, Y. U., E-mail: yunam@nfri.re.kr; Wi, H. M. [National Fusion Research Institute, Daejeon (Korea, Republic of); Zoletnik, S.; Lampert, M. [Wigner RCP Institute for Particle and Nuclear Physics, Budapest (Hungary); Kovácsik, Ákos [Institute of Nuclear Techniques, Budapest Technical University, Budapest (Hungary)

2014-11-15

Beam emission spectroscopy (BES) system in Korea Superconducting Tokamak Advanced Research (KSTAR) has recently been upgraded. The background intensity was reduced from 30% to 2% by suppressing the stray lights. This allows acquisition of the relative electron density profiles on the plasma edge without background subtraction from the beam power modulation signals. The KSTAR BES system has its spatial resolution of 1 cm, the temporal resolution of 2 MHz, and a total 32 channel (8 radial × 4 poloidal) avalanche photo diode array. Most measurements were done on the plasma edge, r/a ∼ 0.9, with 8 cm radial measurement width that covers the pedestal range. High speed density profile measurements reveal temporal behaviors of fast transient events, such as the precursors of edge localized modes and the transitions between confinement modes. Low background level also allows analysis of the edge density fluctuation patterns with reduced background fluctuations. Propagation of the density structures can be investigated by comparing the phase delays between the spatially distributed channels.

Electron density and gas density measurements in a millimeter-wave discharge

Energy Technology Data Exchange (ETDEWEB)

Schaub, S. C., E-mail: sschaub@mit.edu; Hummelt, J. S.; Guss, W. C.; Shapiro, M. A.; Temkin, R. J. [Plasma Science and Fusion Center, Massachusetts Institute of Technology 167 Albany St., Bldg. NW16, Cambridge, Massachusetts 02139 (United States)

2016-08-15

Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

Electron density and gas density measurements in a millimeter-wave discharge

International Nuclear Information System (INIS)

Schaub, S. C.; Hummelt, J. S.; Guss, W. C.; Shapiro, M. A.; Temkin, R. J.

2016-01-01

Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

A variational approach to operator and matrix Pade approximation. Applications to potential scattering and field theory

International Nuclear Information System (INIS)

Mery, P.

1977-01-01

The operator and matrix Pade approximation are defined. The fact that these approximants can be derived from the Schwinger variational principle is emphasized. In potential theory, using this variational aspect it is shown that the matrix Pade approximation allow to reproduce the exact solution of the Lippman-Schwinger equation with any required accuracy taking only into account the knowledge of the first two coefficients in the Born expansion. The deep analytic structure of this variational matrix Pade approximation (hyper Pade approximation) is discussed

Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

KAUST Repository

Kumar, Manoranjan

2016-02-03

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N=3n+1≈500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with NA≠NB. The ground state (GS) and spin densities ρr=⟨Szr⟩ at site r are quite different for junctions with S=1/2, 1, 3/2, and 2. The GS has finite total spin SG=2S(S) for even (odd) N and for MG=SG in the SG spin manifold, ρr>0(<0) at sites of the larger (smaller) sublattice. S=1/2 junctions have delocalized states and decreasing spin densities with increasing N. S=1 junctions have four localized Sz=1/2 states at the end of each arm and centered on the junction, consistent with localized states in S=1 chains with finite Haldane gap. The GS of S=3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S=1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S=3/2 or 2 junctions.

Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

KAUST Repository

Kumar, Manoranjan; Parvej, Aslam; Thomas, Simil; Ramasesha, S.; Soos, Z. G.

2016-01-01

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N=3n+1≈500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with NA≠NB. The ground state (GS) and spin densities ρr=⟨Szr⟩ at site r are quite different for junctions with S=1/2, 1, 3/2, and 2. The GS has finite total spin SG=2S(S) for even (odd) N and for MG=SG in the SG spin manifold, ρr>0(<0) at sites of the larger (smaller) sublattice. S=1/2 junctions have delocalized states and decreasing spin densities with increasing N. S=1 junctions have four localized Sz=1/2 states at the end of each arm and centered on the junction, consistent with localized states in S=1 chains with finite Haldane gap. The GS of S=3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S=1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S=3/2 or 2 junctions.

Investigation of the alpha cluster model and the density matrix expansion in ion-ion collision

International Nuclear Information System (INIS)

Rashdan, M.B.M.

1986-01-01

This thesis deals with the investigation of the alpha cluster model (ACM) of brink and studies of the accuracy of the density matrix expansion (DME) approximation in deriving the real part of the ion-ion optical potential. the ACM is applied to calculate the inelastic 0 1 + →2 1 + charge form factor for electron scattering by 12 C to investigate the validity of this model for 12 C nucleus. it is found that the experimental curve can be fitted over the entire range of the momentum transfer by a generator - coordinate state for the 2 1 + state that consist of a superposition of two triangular ACM states with two different cluster separations and the same oscillator parameter

On the statistical interpretation of quantum mechanics: evolution of the density matrix

International Nuclear Information System (INIS)

Benzecri, J.P.

1986-01-01

Without attempting to identify ontological interpretation with a mathematical structure, we reduce philosophical speculation to five theses. In the discussion of these, a central role is devoted to the mathematical problem of the evolution of the density matrix. This article relates to the first 3 of these 5 theses [fr

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

International Nuclear Information System (INIS)

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

2017-01-01

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

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

Science.gov (United States)

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

2017-03-01

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

Interaction effects in liquids with low electron densities

International Nuclear Information System (INIS)

Warren, W.W. Jr.

1987-01-01

The author discusses two complementary classes of systems in which strong electron-electron or electron-ion interactions appear at low electron densities. The first are the expanded liquid alkali metals (cesium) in which electron correlation effects have a profound effect on the magnetic properties on the metallic side of the metal-nonmetal transition. The second group are molten alkali halides containing low densities of localized electrons introduced, say, by dissolution of small amounts of excess metal. (Auth.)

Variational study of the stability of the Nagaoka state against single-spin flips in the two-dimensional t-t#prime# Hubbard model

International Nuclear Information System (INIS)

Bajdich, M.; Hlubina, R.

2001-01-01

Making use of variational wave functions of the Basile-Elser type we study the stability of the Nagaoka state against single-spin flips in the two-dimensional t-t#prime# Hubbard model for t#prime#/t∼0.5. In the low-density limit the variational estimate of the stability region of the Nagaoka state is in qualitative agreement with the predictions of the T-matrix approximation

Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

Science.gov (United States)

Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

2017-12-01

The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

Improved determination of hadron matrix elements using the variational method

International Nuclear Information System (INIS)

Dragos, J.; Kamleh, W.; Leinweber, D.B.; Zanotti, J.M.; Rakow, P.E.L.; Young, R.D.; Adelaide Univ.

2015-11-01

The extraction of hadron form factors in lattice QCD using the standard two- and three-point correlator functions has its limitations. One of the most commonly studied sources of systematic error is excited state contamination, which occurs when correlators are contaminated with results from higher energy excitations. We apply the variational method to calculate the axial vector current g A and compare the results to the more commonly used summation and two-exponential fit methods. The results demonstrate that the variational approach offers a more efficient and robust method for the determination of nucleon matrix elements.

Homocomposites of chopped fluorinated polyethylene fiber with low-density polyethylene matrix

International Nuclear Information System (INIS)

Maity, J.; Jacob, C.; Das, C.K.; Alam, S.; Singh, R.P.

2008-01-01

Conventional composites are generally prepared by adding reinforcing agent to a matrix and the matrix wherein the reinforcing agents are different in chemical composition with the later having superior mechanical properties. This work presents the preparation and properties of homocomposites consisting of a low-density polyethylene (LDPE) matrix and an ultra high molecular weight polyethylene (UHMWPE) fiber reinforcing phase. Direct fluorination is an important surface modification process by which only a thin upper layer is modified, the bulk properties of the polymer remaining unchanged. In this work, surface fluorination of UHMWPE fiber was done and then fiber characterization was performed. It was observed that after fluorination the fiber surface became rough. Composites were then prepared using both fluorinated and non-fluorinated polyethylene fiber with a low-density polyethylene (LDPE) matrix to prepare single polymer composites. It was found that the thermal stability and mechanical properties were improved for fluorinated fiber composites. X-ray diffraction (XRD) analysis showed that the crystallinity of the composites increased and it is maximum for fluorinated fiber composites. Tensile strength (TS) and modulus also increased while elongation at break (EB) decreased for fiber composites and was a maximum for fluorinated fiber composites. Scanning electron microscopic analysis indicates that that the distribution of fiber into the matrix is homogeneous. It also indicates the better adhesion between the matrix and the reinforcing agent for modified fiber composites. We also did surface fluorination of the prepared composites and base polymer for knowing its application to different fields such as printability wettability, etc. To determine the various properties such as printability, wettability and adhesion properties, contact angle measurement was done. It was observed that the surface energies of surface modified composites and base polymer increases

Potential and electron density calculated for freely expanding plasma by an electron beam

International Nuclear Information System (INIS)

Ho, C. Y.; Tsai, Y. H.; Ma, C.; Wen, M. Y.

2011-01-01

This paper investigates the radial distributions of potential and electron density in free expansion plasma induced by an electron beam irradiating on the plate. The region of plasma production is assumed to be cylindrical, and the plasma expansion is assumed to be from a cylindrical source. Therefore, the one-dimensional model in cylindrical coordinates is employed in order to analyze the radial distributions of the potential and electron density. The Runge-Kutta method and the perturbation method are utilized in order to obtain the numerical and approximate solutions, respectively. The results reveal that the decrease in the initial ion energy makes most of the ions gather near the plasma production region and reduces the distribution of the average positive potential, electron, and ion density along the radial direction. The oscillation of steady-state plasma along the radial direction is also presented in this paper. The ions induce a larger amplitude of oscillation along the radial direction than do electrons because the electrons oscillate around slowly moving ions due to a far smaller electron mass than ion mass. The radial distributions of the positive potential and electron density predicted from this study are compared with the available experimental data.

Correlated random-phase approximation from densities and in-medium matrix elements

Energy Technology Data Exchange (ETDEWEB)

Trippel, Richard; Roth, Robert [Institut fuer Kernphysik, Technische Universitaet Darmstadt (Germany)

2016-07-01

The random-phase approximation (RPA) as well as the second RPA (SRPA) are established tools for the study of collective excitations in nuclei. Addressing the well known lack of correlations, we derived a universal framework for a fully correlated RPA based on the use of one- and two-body densities. We apply densities from coupled cluster theory and investigate the impact of correlations. As an alternative approach to correlations we use matrix elements transformed via in-medium similarity renormalization group (IM-SRG) in combination with RPA and SRPA. We find that within SRPA the use of IM-SRG matrix elements leads to the disappearance of instabilities of low-lying states. For the calculations we use normal-ordered two- plus three-body interactions derived from chiral effective field theory. We apply different Hamiltonians to a number of doubly-magic nuclei and calculate electric transition strengths.

Electronic response and longitudinal phonons of a charge-density-wave distorted linear chain

International Nuclear Information System (INIS)

Giuliani, G.

1978-01-01

The longitudinal-phonon spectrum of an incommensurate charge-density-wave distorted linear chain at T = 0 K are calculated. This is done by direct numerical evaluation of the full static-electronic-response matrix. The electronic band structure assumed for this purpose is that of a mean-field theory 1-D Peierls insulator. The present results show how, within this simplified, but self-consistent picture, the phase and amplitude modes connect to, and interact with, the ordinary longitudinal-phonon branch. Effects due to our inclusion of (0,2ksub(F)) scattering along with the usual (-2ksub(F), 2ksub(F)) are also pointed out. An alternative approximate expression for the 1-D electronic-response matrix is also given. (author)

Orbital order and effective mass enhancement in t2 g two-dimensional electron gases

Science.gov (United States)

Tolsma, John; Principi, Alessandro; Polini, Marco; MacDonald, Allan

2015-03-01

It is now possible to prepare d-electron two-dimensional electron gas systems that are confined near oxide heterojunctions and contain t2 g electrons with a density much smaller than one electron per metal atom. I will discuss a generic model that captures all qualitative features of electron-electron interaction physics in t2 g two-dimensional electron gas systems, and the use of a GW approximation to explore t2 g quasiparticle properties in this new context. t2 g electron gases contain a high density isotropic light mass xy component and low-density xz and yz anisotropic components with light and heavy masses in orthogonal directions. The high density light mass band screens interactions within the heavy bands. As a result the wave vector dependence of the self-energy is reduced and the effective mass is increased. When the density in the heavy bands is low, the difference in anisotropy between the two heavy bands favors orbital order. When orbital order does not occur, interactions still reshape the heavy-band Fermi surfaces. I will discuss these results in the context of recently reported magnetotransport experiments.

Electronic method for autofluorography of macromolecules on two-d matrices

International Nuclear Information System (INIS)

Case, A.L.; Davidson, J.B.

1983-01-01

A method for detecting, localizing, and quantifying macromolecules contained in a two-dimensional matrix is provided which employs a television-based position sensitive detection system. A molecule-containing matrix may be produced by conventional means to produce spots of light at the molecule locations which are detected by the television system. The matrix , such as a gel matrix, is exposed to an electronic camera system including an image-intensifier and secondary electron conduction camera capable of light integrating times of many minutes. A light image stored in the form of a charge image on the camera tube target is scanned by conventional television techniques, digitized, and stored in a digital memory. Intensity of any point on the image may be determined from the number at the memory address of the point. The entire image may be displayed on a television monitor for inspection and photographing or individual spots may be analyzed through selected readout of the memory locations. Compared to conventional film exposure methods, the exposure time may be reduced 100-1000 times

Feasibility Studies of the Two Filters Method in TJ-II for Electron Temperature Measurements in High Density Plasmas

International Nuclear Information System (INIS)

Baiao, D.; Medina, F.; Ochando, M.; Varandas, C.

2009-01-01

The TJ-II plasma soft X-ray emission was studied in order to establish an adequate setup for an electron temperature diagnostic suitable for high density, with spatial and temporal resolutions, based on the two-filters method. The preliminary experimental results reported were obtained with two diagnostics (an X-ray PHA based on a Ge detector and a tomography system) already installed in TJ-II stellarator. These results lead to the conclusion that the two-filters method was a suitable option for an electron temperature diagnostic for high-density plasmas in TJ-II. We present the design and fi rst results obtained with a prototype for the measurement of electron temperature in TJ-II plasmas heated with energetic neutral beams. This system consists in two AXUV20A detectors which measure the soft X-ray plasma emissivity trough beryllium filters of different thickness. From the two-filters technique it is possible to estimate the electron temperature. The analyses carried out allowed concluding which filter thicknesses are most suited for TJ-II plasmas, and enhanced the need of a computer code to simulate signals and plasma compositions. (Author) 7 refs.

Feasibility Studies of the Two Filters Method in TJ-II for Electron Temperature Measurements in High Density Plasmas

Energy Technology Data Exchange (ETDEWEB)

Baiao, D.; Medina, F.; Ochando, M.; Varandas, C.

2009-07-01

The TJ-II plasma soft X-ray emission was studied in order to establish an adequate setup for an electron temperature diagnostic suitable for high density, with spatial and temporal resolutions, based on the two-filters method. The preliminary experimental results reported were obtained with two diagnostics (an X-ray PHA based on a Ge detector and a tomography system) already installed in TJ-II stellarator. These results lead to the conclusion that the two-filters method was a suitable option for an electron temperature diagnostic for high-density plasmas in TJ-II. We present the design and fi rst results obtained with a prototype for the measurement of electron temperature in TJ-II plasmas heated with energetic neutral beams. This system consists in two AXUV20A detectors which measure the soft X-ray plasma emissivity trough beryllium filters of different thickness. From the two-filters technique it is possible to estimate the electron temperature. The analyses carried out allowed concluding which filter thicknesses are most suited for TJ-II plasmas, and enhanced the need of a computer code to simulate signals and plasma compositions. (Author) 7 refs.

Analysis of the half-projected Hartree--Fock function: density matrix, natural orbitals, and configuration interaction equivalence

International Nuclear Information System (INIS)

Smeyers, Y.G.; Delgado-Barrio, G.

1976-01-01

The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized

Development of D-region electron and ion densities under various auroral conditions during the Energy Budget Campaign (EBC)

International Nuclear Information System (INIS)

Brekke, A.; Holt, O.; Friedrich, M.; Hansen, T.; Stauning, P.; Thrane, E.V.

1985-01-01

D-region electron density profiles and time variations were obtained during the Energy Budget Campaign 1980 by a partial reflection radar at Ramfjordmoen, Tromso, located between the rocket ranges at Andoya and Kiruna. The observations were made under various geophysical conditions which are illustrated by riometer observations. The partial reflection measurements indicate that the rockets were launched into a relatively stable D-region on two occasions, while it was somewhat more disturbed on the third. A comparison between the electron density profiles derived by the partial reflection technique and rocket borne probes and Faraday rotation experiments does indicate fair agreement during the quiet conditions, but relatively large discrepancies during disturbed conditions. Simultaneously derived electron density profiles, by use of the Faraday technique, and ion density profiles, by gridded electrostatic spheres mounted on the rocket payload, have made it possible to estimate the negative ion to electron density ratio lambda versus height. These values of lambda are within the range of model calculations. (author)

Mechanisms of the electron density depletion in the SAR arc region

Directory of Open Access Journals (Sweden)

A. V. Pavlov

1996-02-01

Full Text Available This study compares the measurements of electron density and temperature and the integral airglow intensity at 630 nm in the SAR arc region and slightly south of this (obtained by the Isis 2 spacecraft during the 18 December 1971 magnetic storm, with the model results obtained using the time dependent one-dimensional mathematical model of the Earth\\'s ionosphere and plasmasphere. The explicit expression in the third Enskog approximation for the electron thermal conductivity coefficient in the multicomponent mixture of ionized gases and a simplified calculation method for this coefficient presents an opportunity to calculate more exactly the electron temperature and density and 630 nm emission within SAR arc region are used in the model. Collisions between N2 and hot thermal electrons in the SAR arc region produce vibrationally excited nitrogen molecules. It appears that the loss rate of O+(4S due to reactions with the vibrationally excited nitrogen is enough to explain electron density depression by a factor of two at F-region heights and the topside ionosphere density variations within the SAR arc if the erosion of plasma within geomagnetic field tubes, during the main phase of the geomagnetic storm and subsequent filling of geomagnetic tubes during the recovery phase, are considered. To explain the disagreement by a factor 1.5 between the observed and modeled SAR arc electron densities an additional plasma drift velocity ~–30 m s–1 in the ion continuity equations is needed during the recovery phase. This additional plasma drift velocity is likely caused by the transition from convecting to corotating flux tubes on the equatorward wall of the trough. The electron densities and temperatures and 630 nm integral intensity at the SAR arc and slightly south of this region as measured for the 18 December 1971 magnetic storm were correctly described by the model without perpendicular electric fields. Within this model framework the effect of the

Observation of electron plasma waves in plasma of two-temperature electrons

International Nuclear Information System (INIS)

Ikezawa, Shunjiro; Nakamura, Yoshiharu.

1981-01-01

Propagation of electron plasma waves in a large and unmagnetized plasma containing two Maxwellian distributions of electrons is studied experimentally. Two kinds of plasma sources which supply electrons of different temperature are used. The temperature ratio is about 3 and the density ratio of hot to cool electrons is varied from 0 to 0.5. A small contamination of hot electrons enhances the Landau damping of the principal mode known as the Bohm-Gross mode. When the density of hot electrons is larger than about 0.2, two modes are observed. The results agree with theoretical dispersion relations when excitation efficiencies of the modes are considered. (author)

Energies and wave functions of an off-centre donor in hemispherical quantum dot: Two-dimensional finite difference approach and ritz variational principle

Energy Technology Data Exchange (ETDEWEB)

Nakra Mohajer, Soukaina; El Harouny, El Hassan [Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences, Université Abdelmalek Essaadi, B.P. 2121 M’Hannech II, 93030 Tétouan (Morocco); Ibral, Asmaa [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B. P. 20 El Jadida Principale, El Jadida (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B. P. 20 El Jadida Principale, El Jadida (Morocco); El Khamkhami, Jamal [Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences, Université Abdelmalek Essaadi, B.P. 2121 M’Hannech II, 93030 Tétouan (Morocco); and others

2016-09-15

Eigenvalues equation solutions of a hydrogen-like donor impurity, confined in a hemispherical quantum dot deposited on a wetting layer and capped by an insulating matrix, are determined in the framework of the effective mass approximation. Conduction band alignments at interfaces between quantum dot and surrounding materials are described by infinite height barriers. Ground and excited states energies and wave functions are determined analytically and via one-dimensional finite difference approach in case of an on-center donor. Donor impurity is then moved from center to pole of hemispherical quantum dot and eigenvalues equation is solved via Ritz variational principle, using a trial wave function where Coulomb attraction between electron and ionized donor is taken into account, and by two-dimensional finite difference approach. Numerical codes developed enable access to variations of donor total energy, binding energy, Coulomb correlation parameter, spatial extension and radial probability density with respect to hemisphere radius and impurity position inside the quantum dot.

Energies and wave functions of an off-centre donor in hemispherical quantum dot: Two-dimensional finite difference approach and ritz variational principle

International Nuclear Information System (INIS)

Nakra Mohajer, Soukaina; El Harouny, El Hassan; Ibral, Asmaa; El Khamkhami, Jamal

2016-01-01

Eigenvalues equation solutions of a hydrogen-like donor impurity, confined in a hemispherical quantum dot deposited on a wetting layer and capped by an insulating matrix, are determined in the framework of the effective mass approximation. Conduction band alignments at interfaces between quantum dot and surrounding materials are described by infinite height barriers. Ground and excited states energies and wave functions are determined analytically and via one-dimensional finite difference approach in case of an on-center donor. Donor impurity is then moved from center to pole of hemispherical quantum dot and eigenvalues equation is solved via Ritz variational principle, using a trial wave function where Coulomb attraction between electron and ionized donor is taken into account, and by two-dimensional finite difference approach. Numerical codes developed enable access to variations of donor total energy, binding energy, Coulomb correlation parameter, spatial extension and radial probability density with respect to hemisphere radius and impurity position inside the quantum dot.

From Real Materials to Model Hamiltonians With Density Matrix Downfolding

Directory of Open Access Journals (Sweden)

Huihuo Zheng

2018-05-01

Full Text Available Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a conundrum: how do we extract useful physical models and insight from these simulations? In this article, we present a formal theory of downfolding–extracting an effective Hamiltonian from first-principles calculations. The theory maps the downfolding problem into fitting information derived from wave functions sampled from a low-energy subspace of the full Hilbert space. Since this fitting process most commonly uses reduced density matrices, we term it density matrix downfolding (DMD.

Simulation of the electron cloud density in BEPC II

International Nuclear Information System (INIS)

Liu Yudong; Guo Zhiyuan; Wang Jiuqing

2004-01-01

Electron Cloud Instability (ECI) may take place in positron storage ring when the machine is operated with multi-bunch positron beam. According to the actual shape of the vacuum chamber in the BEPC II, a program has been developed. With the code, authors can calculate the electron density in the chamber with different length of antechamber and the different secondary electron yield respectively. By the simulation, the possibility to put clearing electrodes in the chamber to reduce the electron density in the central region of the chamber is investigated. The simulation provides meaningful and important results for the BEPC II project and electron cloud instability research

Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.

Science.gov (United States)

Dresselhaus, Thomas; Neugebauer, Johannes; Knecht, Stefan; Keller, Sebastian; Ma, Yingjin; Reiher, Markus

2015-01-28

We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.

A simplified density matrix minimization for linear scaling self-consistent field theory

International Nuclear Information System (INIS)

Challacombe, M.

1999-01-01

A simplified version of the Li, Nunes and Vanderbilt [Phys. Rev. B 47, 10891 (1993)] and Daw [Phys. Rev. B 47, 10895 (1993)] density matrix minimization is introduced that requires four fewer matrix multiplies per minimization step relative to previous formulations. The simplified method also exhibits superior convergence properties, such that the bulk of the work may be shifted to the quadratically convergent McWeeny purification, which brings the density matrix to idempotency. Both orthogonal and nonorthogonal versions are derived. The AINV algorithm of Benzi, Meyer, and Tuma [SIAM J. Sci. Comp. 17, 1135 (1996)] is introduced to linear scaling electronic structure theory, and found to be essential in transformations between orthogonal and nonorthogonal representations. These methods have been developed with an atom-blocked sparse matrix algebra that achieves sustained megafloating point operations per second rates as high as 50% of theoretical, and implemented in the MondoSCF suite of linear scaling SCF programs. For the first time, linear scaling Hartree - Fock theory is demonstrated with three-dimensional systems, including water clusters and estane polymers. The nonorthogonal minimization is shown to be uncompetitive with minimization in an orthonormal representation. An early onset of linear scaling is found for both minimal and double zeta basis sets, and crossovers with a highly optimized eigensolver are achieved. Calculations with up to 6000 basis functions are reported. The scaling of errors with system size is investigated for various levels of approximation. copyright 1999 American Institute of Physics

Effective one-body potential of DFT plus correlated kinetic energy density for two-electron spherical model atoms

International Nuclear Information System (INIS)

March, N.H.; Ludena, Eduardo V.

2004-01-01

For three model problems concerning two-electron spin-compensated ground states with spherical density, the third-order linear homogeneous differential equation constructed for the determination of ρ(r) is used here in conjunction with the von Weizsacker functional to characterize the one-body potential of density functional theory (DFT). Correlated von Weizsacker-type terms are compared to the exact DFT functional

Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

Science.gov (United States)

Cioslowski, Jerzy; Strasburger, Krzysztof

2018-04-01

Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

Time dependent density matrix theory and effective interaction

Energy Technology Data Exchange (ETDEWEB)

Tohyama, Mitsuru [Kyorin Univ., Mitaka, Tokyo (Japan). School of Medicine

1998-07-01

A correlated ground state of {sup 16}O and an E2 giant resonance built on it are calculated using an extended version of the time-dependent Hartree-Fock theory called the time-dependent density-matrix theory (TDDM). The Skyrme force is used in the calculation of both a mean field and two-body correlations. It is found that TDDM gives reasonable ground-state correlations and a large spreading width of the E2 giant resonance when single-particle states in the continuum are treated appropriately. (author)

Fast-electron self-collimation in a plasma density gradient

International Nuclear Information System (INIS)

Yang, X. H.; Borghesi, M.; Robinson, A. P. L.

2012-01-01

A theoretical and numerical study of fast electron transport in solid and compressed fast ignition relevant targets is presented. The principal aim of the study is to assess how localized increases in the target density (e.g., by engineering of the density profile) can enhance magnetic field generation and thus pinching of the fast electron beam through reducing the rate of temperature rise. The extent to which this might benefit fast ignition is discussed.

Calculation of flux density distribution on irradiation field of electron accelerator

International Nuclear Information System (INIS)

Tanaka, Ryuichi

1977-03-01

The simple equation of flux density distribution in the irradiation field of an ordinary electron accelerator is a function of the physical parameters concerning electron irradiation. Calculation is based on the mean square scattering angle derived from a simple multiple scattering theory, with the correction factors of air scattering, beam scanning and number transmission coefficient. The flux density distribution was measured by charge absorption in a graphite target set in the air. For the calculated mean square scattering angles of 0.089-0.29, the values of calculation agree with those by experiment within about 10% except at large scattering angles. The method is applicable to dose evaluation of ordinary electron accelerators and design of various irradiators for radiation chemical reaction. Applicability of the simple multiple scattering theory in calculation of the scattered flux density and periodical variation of the flux density of scanning beam are also described. (auth.)

Density functional application to strongly correlated electron systems

International Nuclear Information System (INIS)

Eschrig, H.; Koepernik, K.; Chaplygin, I.

2003-01-01

The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the full-potential local-orbital solver (Phys. Rev. B 59 (1999) 1743) is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn

Variationally stable treatment of two- and three-photon detachment of H- including electron-correlation effects

International Nuclear Information System (INIS)

Liu, C.; Gao, B.; Starace, A.F.

1992-01-01

A variationally stable, adiabatic hyperspherical treatment of two- and three-photon detachment of H - is presented. Results are compared with analytic predictions of a zero-range potential model of H - . Detailed comparisions are made also with other theoretical results which include the effects of electron correlations. We predict analytically (and demonstrate numerically) an extreme sensitivity of the theoretical predictions to any errors in the value of the electron affinity employed. In an Appendix we show that the low-intensity limit of the Keldysh treatment [Sov. Phys. JETP 20, 1307 (1965)] of detachment of an electron bound in a zero-range potential agrees with the results of a perturbative treatment

On the statistical interpretation of quantum mechanics: evolution of the density matrix

International Nuclear Information System (INIS)

Benzecri, J.-P.

1986-01-01

Using two classical examples (the Young slit experiment and coherent and incoherent crystal diffraction of neutrons) we show in a general framework, that for a system viewed as consisting of two components, depolarisation of the density matrix by one of these can result from the application of the Schroedinger equation to the global system [fr

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

Science.gov (United States)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Significance of matrix diagonalization in modelling inelastic electron scattering

Energy Technology Data Exchange (ETDEWEB)

Lee, Z. [University of Ulm, Ulm 89081 (Germany); Hambach, R. [University of Ulm, Ulm 89081 (Germany); University of Jena, Jena 07743 (Germany); Kaiser, U.; Rose, H. [University of Ulm, Ulm 89081 (Germany)

2017-04-15

Electron scattering is always applied as one of the routines to investigate nanostructures. Nowadays the development of hardware offers more and more prospect for this technique. For example imaging nanostructures with inelastic scattered electrons may allow to produce component-sensitive images with atomic resolution. Modelling inelastic electron scattering is therefore essential for interpreting these images. The main obstacle to study inelastic scattering problem is its complexity. During inelastic scattering, incident electrons entangle with objects, and the description of this process involves a multidimensional array. Since the simulation usually involves fourdimensional Fourier transforms, the computation is highly inefficient. In this work we have offered one solution to handle the multidimensional problem. By transforming a high dimensional array into twodimensional array, we are able to perform matrix diagonalization and approximate the original multidimensional array with its twodimensional eigenvectors. Our procedure reduces the complicated multidimensional problem to a twodimensional problem. In addition, it minimizes the number of twodimensional problems. This method is very useful for studying multiple inelastic scattering. - Highlights: • 4D problems are involved in modelling inelastic electron scattering. • By means of matrix diagonalization, the 4D problems can be simplified as 2D problems. • The number of 2D problems is minimized by using this approach.

Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution

DEFF Research Database (Denmark)

Merlot, Patrick; Izsak, Robert; Borgoo, Alex

2014-01-01

Three new variants of the auxiliary-density-matrix method (ADMM) of Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with the common feature thatthey have a simplified constraint compared with the full orthonormality requirement of the earlier ADMM1 method. ....... All ADMM variants are tested for accuracy and performance in all-electron B3LYP calculations with several commonly used basis sets. The effect of the choice of the exchange functional for the ADMM exchange–correction term is also investigated....

Matrix elements of intraband transitions in quantum dot intermediate band solar cells: the influence of quantum dot presence on the extended-state electron wave-functions

International Nuclear Information System (INIS)

Nozawa, Tomohiro; Arakawa, Yasuhiko

2014-01-01

The intraband transitions which are essential for quantum dot intermediate band solar cells (QD IBSCs) are theoretically investigated by estimating the matrix elements from a ground bound state, which is often regarded as an intermediate band (IB), to conduction band (CB) states for a structure with a quantum dot (QD) embedded in a matrix (a QD/matrix structure). We have found that the QD pushes away the electron envelope functions (probability densities) from the QD region in almost all quantum states above the matrix CB minimum. As a result, the matrix elements of the intraband transitions in the QD/matrix structure are largely reduced, compared to those calculated assuming the envelope functions of free electrons (i.e., plane-wave envelope functions) in a matrix structure as the final states of the intraband transitions. The result indicates the strong influence of the QD itself on the intraband transitions from the IB to the CB states in QD IBSC devices. This work will help in better understanding the problem of the intraband transitions and give new insight, that is, engineering of quantum states is indispensable for the realization of QD IBSCs with high solar energy conversion efficiencies. (paper)

Links between matrix bulk density, macropore characteristics and hydraulic behavior of soils

DEFF Research Database (Denmark)

Katuwal, Sheela; Møldrup, Per; Lamandé, Mathieu

2013-01-01

characteristics on soil hydraulic functions has rarely been studied. With the objective of studying the links between these parameters we quantified macropore characteristics of intact soil columns (19 cm diameter x 20 cm high) from two agricultural field sites (Silstrup and Faardrup) in Denmark using coarse...... resolution X-ray CT and linked them with laboratory measurements of air permeability and leaching experiment. In addition to macropore characteristics, we also quantified the CT-number of the matrix as a measure of the bulk density of the matrix, i.e., excluding macropores in the soil. Soils from the two...

Stability of Sarma phases in density imbalanced electron-hole bilayer systems

International Nuclear Information System (INIS)

Subasi, A. L.; Tanatar, B.; Pieri, P.; Senatore, G.

2010-01-01

We study excitonic condensation in an electron-hole bilayer system with unequal layer densities at zero temperature. Using mean-field theory we solve the Bardeen-Cooper-Schrieffer (BCS) gap equations numerically and investigate the effects of intralayer interactions. The electron-hole system evolves from BCS in the weak coupling limit to Bose-Einstein condensation (BEC) in the strong coupling limit. We analyze the stability of the Sarma phase with k,-k pairing by calculating the superfluid mass density and also by checking the compressibility matrix. We find that with bare Coulomb interactions the superfluid density is always positive in the Sarma phase, due to a peculiar momentum structure of the gap function originating from the singular behavior of the Coulomb potential at zero momentum and the presence of a sharp Fermi surface. Introducing a simple model for screening, we find that the superfluid density becomes negative in some regions of the phase diagram, corresponding to an instability toward a Fulde-Ferrel-Larkin-Ovchinnikov-type superfluid phase. Thus, intralayer interaction and screening together can lead to a rich phase diagram in the BCS-BEC crossover regime in electron-hole bilayer systems.

Deriving the coronal hole electron temperature: electron density dependent ionization / recombination considerations

International Nuclear Information System (INIS)

Doyle, John Gerard; Perez-Suarez, David; Singh, Avninda; Chapman, Steven; Bryans, Paul; Summers, Hugh; Savin, Daniel Wolf

2010-01-01

Comparison of appropriate theoretically derived line ratios with observational data can yield estimates of a plasma's physical parameters, such as electron density or temperature. The usual practice in the calculation of the line ratio is the assumption of excitation by electrons/protons followed by radiative decay. Furthermore, it is normal to use the so-called coronal approximation, i.e. one only considers ionization and recombination to and from the ground-state. A more accurate treatment is to include ionization/recombination to and from metastable levels. Here, we apply this to two lines from adjacent ionization stages, Mg IX 368 A and Mg X 625 A, which has been shown to be a very useful temperature diagnostic. At densities typical of coronal hole conditions, the difference between the electron temperature derived assuming the zero density limit compared with the electron density dependent ionization/recombination is small. This, however, is not the case for flares where the electron density is orders of magnitude larger. The derived temperature for the coronal hole at solar maximum is around 1.04 MK compared to just below 0.82 MK at solar minimum.

The time-dependent density matrix renormalisation group method

Science.gov (United States)

Ma, Haibo; Luo, Zhen; Yao, Yao

2018-04-01

Substantial progress of the time-dependent density matrix renormalisation group (t-DMRG) method in the recent 15 years is reviewed in this paper. By integrating the time evolution with the sweep procedures in density matrix renormalisation group (DMRG), t-DMRG provides an efficient tool for real-time simulations of the quantum dynamics for one-dimensional (1D) or quasi-1D strongly correlated systems with a large number of degrees of freedom. In the illustrative applications, the t-DMRG approach is applied to investigate the nonadiabatic processes in realistic chemical systems, including exciton dissociation and triplet fission in polymers and molecular aggregates as well as internal conversion in pyrazine molecule.

Mechanisms of the electron density depletion in the SAR arc region

Directory of Open Access Journals (Sweden)

A. V. Pavlov

Full Text Available This study compares the measurements of electron density and temperature and the integral airglow intensity at 630 nm in the SAR arc region and slightly south of this (obtained by the Isis 2 spacecraft during the 18 December 1971 magnetic storm, with the model results obtained using the time dependent one-dimensional mathematical model of the Earth's ionosphere and plasmasphere. The explicit expression in the third Enskog approximation for the electron thermal conductivity coefficient in the multicomponent mixture of ionized gases and a simplified calculation method for this coefficient presents an opportunity to calculate more exactly the electron temperature and density and 630 nm emission within SAR arc region are used in the model. Collisions between N₂ and hot thermal electrons in the SAR arc region produce vibrationally excited nitrogen molecules. It appears that the loss rate of O⁺(⁴S due to reactions with the vibrationally excited nitrogen is enough to explain electron density depression by a factor of two at F-region heights and the topside ionosphere density variations within the SAR arc if the erosion of plasma within geomagnetic field tubes, during the main phase of the geomagnetic storm and subsequent filling of geomagnetic tubes during the recovery phase, are considered. To explain the disagreement by a factor 1.5 between the observed and modeled SAR arc electron densities an additional plasma drift velocity ~–30 m s^–1 in the ion continuity equations is needed during the recovery phase. This additional plasma drift velocity is likely caused by the transition from convecting to corotating flux tubes on the equatorward wall of the trough. The electron densities and temperatures and 630 nm integral intensity at the SAR arc and slightly south of this region as measured for the 18 December 1971 magnetic storm were correctly described by the model without perpendicular electric fields

Plasma Density Tapering for Laser Wakefield Acceleration of Electrons and Protons

International Nuclear Information System (INIS)

Ting, A.; Gordon, D.; Kaganovich, D.; Sprangle, P.; Helle, M.; Hafizi, B.

2010-01-01

Extended acceleration in a Laser Wakefield Accelerator can be achieved by tailoring the phase velocity of the accelerating plasma wave, either through profiling of the density of the plasma or direct manipulation of the phase velocity. Laser wakefield acceleration has also reached a maturity that proton acceleration by wakefield could be entertained provided we begin with protons that are substantially relativistic, ∼1 GeV. Several plasma density tapering schemes are discussed. The first scheme is called ''bucket jumping'' where the plasma density is abruptly returned to the original density after a conventional tapering to move the accelerating particles to a neighboring wakefield period (bucket). The second scheme is designed to specifically accelerate low energy protons by generating a nonlinear wakefield in a plasma region with close to critical density. The third scheme creates a periodic variation in the phase velocity by beating two intense laser beams with laser frequency difference equal to the plasma frequency. Discussions and case examples with simulations are presented where substantial acceleration of electrons or protons could be obtained.

C library for topological study of the electronic charge density.

Science.gov (United States)

Vega, David; Aray, Yosslen; Rodríguez, Jesús

2012-12-05

The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. Copyright © 2012 Wiley Periodicals, Inc.

Measuring the electron density in plasmas from the difference of Lorentzian part of the widths of two Balmer series hydrogen lines

Energy Technology Data Exchange (ETDEWEB)

Yubero, C. [Grupo de Física de Plasmas: Diagnosis, Modelos y Aplicaciones (FQM-136), Edificio A. Einstein (C-2), Campus de Rabanales, Universidad de Córdoba, 14071 Córdoba (Spain); García, M.C., E-mail: fa1gamam@uco.es [Grupo de Física de Plasmas: Diagnosis, Modelos y Aplicaciones (FQM-136), Edificio A. Einstein (C-2), Campus de Rabanales, Universidad de Córdoba, 14071 Córdoba (Spain); Dimitrijevic, M.S. [Astronomical Observatory, Volgina 7, 11060 Belgrade (Serbia); Sola, A.; Gamero, A. [Grupo de Física de Plasmas: Diagnosis, Modelos y Aplicaciones (FQM-136), Edificio A. Einstein (C-2), Campus de Rabanales, Universidad de Córdoba, 14071 Córdoba (Spain)

2015-05-01

We present an alternative optical emission spectroscopy method to measure the plasma electron density from the difference of widths of two Balmer series hydrogen lines (H{sub α} and H{sub β}), especially convenient for non-thermal plasmas since with this method, there is no need to know either the gas temperature or the van der Waals contribution to the Lorentzian part of the line. In this paper it has been assumed that the part of full width at half maximum due to Stark broadening can be determined with the approximation of Lorentzian line shape. The method has been applied to the determination of the electron density in an argon microwave-induced plasma maintained at atmospheric pressure, and comparison with the results obtained using other diagnostic methods has been done. - Highlights: • An alternative method to measure the electron density in plasmas from two Balmer series hydrogen lines (H{sub α} and H{sub β}) is presented. • The method is very convenient for plasmas with electron densities of the order of 10{sup 14} cm{sup −3} and above, at low gas temperatures. • It has been applied to the determination of the electron density of an argon microwave plasma at atmospheric pressure. • Results from it are in good agreement with previous ones obtained using other diagnostic methods.

Teaching Chemistry with Electron Density Models

Science.gov (United States)

Shusterman, Gwendolyn P.; Shusterman, Alan J.

1997-07-01

Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

Science.gov (United States)

Kylänpää, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.

2017-11-01

Diffusion quantum Monte Carlo results are used as a reference to analyze properties related to phase stability and magnetism in vanadium dioxide computed with various formulations of density functional theory. We introduce metrics related to energetics, electron densities and spin densities that give us insight on both local and global variations in the antiferromagnetic M1 and R phases. Importantly, these metrics can address contributions arising from the challenging description of the 3 d orbital physics in this material. We observe that the best description of energetics between the structural phases does not correspond to the best accuracy in the charge density, which is consistent with observations made recently by Medvedev et al. [Science 355, 371 (2017), 10.1126/science.aag0410] in the context of isolated atoms. However, we do find evidence that an accurate spin density connects to correct energetic ordering of different magnetic states in VO2, although local, semilocal, and meta-GGA functionals tend to erroneously favor demagnetization of the vanadium sites. The recently developed SCAN functional stands out as remaining nearly balanced in terms of magnetization across the M1-R transition and correctly predicting the ground state crystal structure. In addition to ranking current density functionals, our reference energies and densities serve as important benchmarks for future functional development. With our reference data, the accuracy of both the energy and the electron density can be monitored simultaneously, which is useful for functional development. So far, this kind of detailed high accuracy reference data for correlated materials has been absent from the literature.

Fourier transform infrared imaging microspectroscopy and tissue-level mechanical testing reveal intraspecies variation in mouse bone mineral and matrix composition.

Science.gov (United States)

Courtland, Hayden-William; Nasser, Philip; Goldstone, Andrew B; Spevak, Lyudmila; Boskey, Adele L; Jepsen, Karl J

2008-11-01

Fracture susceptibility is heritable and dependent upon bone morphology and quality. However, studies of bone quality are typically overshadowed by emphasis on bone geometry and bone mineral density. Given that differences in mineral and matrix composition exist in a variety of species, we hypothesized that genetic variation in bone quality and tissue-level mechanical properties would also exist within species. Sixteen-week-old female A/J, C57BL/6J (B6), and C3H/HeJ (C3H) inbred mouse femora were analyzed using Fourier transform infrared imaging and tissue-level mechanical testing for variation in mineral composition, mineral maturity, collagen cross-link ratio, and tissue-level mechanical properties. A/J femora had an increased mineral-to-matrix ratio compared to B6. The C3H mineral-to-matrix ratio was intermediate of A/J and B6. C3H femora had reduced acid phosphate and carbonate levels and an increased collagen cross-link ratio compared to A/J and B6. Modulus values paralleled mineral-to-matrix values, with A/J femora being the most stiff, B6 being the least stiff, and C3H having intermediate stiffness. In addition, work-to-failure varied among the strains, with the highly mineralized and brittle A/J femora performing the least amount of work-to-failure. Inbred mice are therefore able to differentially modulate the composition of their bone mineral and the maturity of their bone matrix in conjunction with tissue-level mechanical properties. These results suggest that specific combinations of bone quality and morphological traits are genetically regulated such that mechanically functional bones can be constructed in different ways.

Random matrix approach to the dynamics of stock inventory variations

International Nuclear Information System (INIS)

Zhou Weixing; Mu Guohua; Kertész, János

2012-01-01

It is well accepted that investors can be classified into groups owing to distinct trading strategies, which forms the basic assumption of many agent-based models for financial markets when agents are not zero-intelligent. However, empirical tests of these assumptions are still very rare due to the lack of order flow data. Here we adopt the order flow data of Chinese stocks to tackle this problem by investigating the dynamics of inventory variations for individual and institutional investors that contain rich information about the trading behavior of investors and have a crucial influence on price fluctuations. We find that the distributions of cross-correlation coefficient C ij have power-law forms in the bulk that are followed by exponential tails, and there are more positive coefficients than negative ones. In addition, it is more likely that two individuals or two institutions have a stronger inventory variation correlation than one individual and one institution. We find that the largest and the second largest eigenvalues (λ 1 and λ 2 ) of the correlation matrix cannot be explained by random matrix theory and the projections of investors' inventory variations on the first eigenvector u(λ 1 ) are linearly correlated with stock returns, where individual investors play a dominating role. The investors are classified into three categories based on the cross-correlation coefficients C VR between inventory variations and stock returns. A strong Granger causality is unveiled from stock returns to inventory variations, which means that a large proportion of individuals hold the reversing trading strategy and a small part of individuals hold the trending strategy. Our empirical findings have scientific significance in the understanding of investors' trading behavior and in the construction of agent-based models for emerging stock markets. (paper)

Random matrix approach to the dynamics of stock inventory variations

Science.gov (United States)

Zhou, Wei-Xing; Mu, Guo-Hua; Kertész, János

2012-09-01

It is well accepted that investors can be classified into groups owing to distinct trading strategies, which forms the basic assumption of many agent-based models for financial markets when agents are not zero-intelligent. However, empirical tests of these assumptions are still very rare due to the lack of order flow data. Here we adopt the order flow data of Chinese stocks to tackle this problem by investigating the dynamics of inventory variations for individual and institutional investors that contain rich information about the trading behavior of investors and have a crucial influence on price fluctuations. We find that the distributions of cross-correlation coefficient Cij have power-law forms in the bulk that are followed by exponential tails, and there are more positive coefficients than negative ones. In addition, it is more likely that two individuals or two institutions have a stronger inventory variation correlation than one individual and one institution. We find that the largest and the second largest eigenvalues (λ1 and λ2) of the correlation matrix cannot be explained by random matrix theory and the projections of investors' inventory variations on the first eigenvector u(λ1) are linearly correlated with stock returns, where individual investors play a dominating role. The investors are classified into three categories based on the cross-correlation coefficients CV R between inventory variations and stock returns. A strong Granger causality is unveiled from stock returns to inventory variations, which means that a large proportion of individuals hold the reversing trading strategy and a small part of individuals hold the trending strategy. Our empirical findings have scientific significance in the understanding of investors' trading behavior and in the construction of agent-based models for emerging stock markets.

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

Science.gov (United States)

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

2011-08-28

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

Seasonal, Diurnal, and Solar-Cycle Variations of Electron Density at Two West Africa Equatorial Ionization Anomaly Stations

Directory of Open Access Journals (Sweden)

Frédéric Ouattara

2012-01-01

Full Text Available We analyse the variability of foF2 at two West Africa equatorial ionization anomaly stations (Ouagadougou and Dakar during three solar cycles (from cycle 20 to cycle 22, that is, from 1966 to 1998 for Ouagadougou and from 1971 to 1997 for Dakar. We examine the effect of the changing levels of solar extreme ultraviolet radiation with sunspot number. The study shows high correlation between foF2 and sunspot number (Rz. The correlation coefficient decreases from cycle 20 to cycle 21 at both stations. From cycle 21 to cycle 22 it decreases at Ouagadougou station and increases at Dakar station. The best correlation coefficient, 0.990, is obtained for Dakar station during solar cycle 22. The seasonal variation displays equinoctial peaks that are asymmetric between March and September. The percentage deviations of monthly average data from one solar cycle to another display variability with respect to solar cycle phase and show solar ultraviolet radiation variability with solar cycle phase. The diurnal variation shows a noon bite out with a predominant late-afternoon peak except during the maximum phase of the solar cycle. The diurnal Ouagadougou station foF2 data do not show a significant difference between the increasing and decreasing cycle phases, while Dakar station data do show it, particularly for cycle 21. The percentage deviations of diurnal variations from solar-minimum conditions show more ionosphere during solar cycle 21 at both stations for all three of the other phases of the solar cycle. There is no significant variability of ionosphere during increasing and decreasing solar cycle phases at Ouagadougou station, but at Dakar station there is a significant variability of ionosphere during these two solar-cycle phases.

Electron cloud density measurements in accelerator beam-pipe using resonant microwave excitation

Energy Technology Data Exchange (ETDEWEB)

Sikora, John P., E-mail: jps13@cornell.edu [CLASSE, Cornell University, Ithaca, NY 14853 (United States); Carlson, Benjamin T. [Carnegie Mellon University, Pittsburgh, PA 15213 (United States); Duggins, Danielle O. [Gordon College, Wenham, MA 01984 (United States); Hammond, Kenneth C. [Columbia University, New York, NY 10027 (United States); De Santis, Stefano [LBNL, Berkeley, CA 94720 (United States); Tencate, Alister J. [Idaho State University, Pocatello, ID 83209 (United States)

2014-08-01

An accelerator beam can generate low energy electrons in the beam-pipe, generally called electron cloud, that can produce instabilities in a positively charged beam. One method of measuring the electron cloud density is by coupling microwaves into and out of the beam-pipe and observing the response of the microwaves to the presence of the electron cloud. In the original technique, microwaves are transmitted through a section of beam-pipe and a change in EC density produces a change in the phase of the transmitted signal. This paper describes a variation on this technique in which the beam-pipe is resonantly excited with microwaves and the electron cloud density calculated from the change that it produces in the resonant frequency of the beam-pipe. The resonant technique has the advantage that measurements can be localized to sections of beam-pipe that are a meter or less in length with a greatly improved signal to noise ratio.

Increased extracellular matrix density decreases MCF10A breast cell acinus formation in 3D culture conditions.

Science.gov (United States)

Lance, Amanda; Yang, Chih-Chao; Swamydas, Muthulekha; Dean, Delphine; Deitch, Sandy; Burg, Karen J L; Dréau, Didier

2016-01-01

The extracellular matrix (ECM) contributes to the generation and dynamic of normal breast tissue, in particular to the generation of polarized acinar and ductal structures. In vitro 3D culture conditions, including variations in the composition of the ECM, have been shown to directly influence the formation and organization of acinus-like and duct-like structures. Furthermore, the density of the ECM appears to also play a role in the normal mammary tissue and tumour formation. Here we show that the density of the ECM directly influences the number, organization and function of breast acini. Briefly, non-malignant human breast MCF10A cells were incubated in increasing densities of a Matrigel®-collagen I matrix. Elastic moduli near and distant to the acinus structures were measured by atomic force microscopy, and the number of acinus structures was determined. Immunochemistry was used to investigate the expression levels of E-cadherin, laminin, matrix metalloproteinase-14 and ß-casein in MCF10A cells. The modulus of the ECM was significantly increased near the acinus structures and the number of acinus structures decreased with the increase in Matrigel-collagen I density. As evaluated by the expression of laminin, the organization of the acinus structures present was altered as the density of the ECM increased. Increases in both E-cadherin and MMP14 expression by MCF10A cells as ECM density increased were also observed. In contrast, MCF10A cells expressed lower ß-casein levels as the ECM density increased. Taken together, these observations highlight the key role of ECM density in modulating the number, organization and function of breast acini. Copyright © 2013 John Wiley & Sons, Ltd.

Variational principles and Heisenberg matrix mechanics

International Nuclear Information System (INIS)

Klein, A.; Li, C.-T.

1979-01-01

If in Heisenberg's equations of motion for a problem in quantum mechanics (or quantum field theory) one studies matrix elements in the energy representation and by use of completeness conditions expresses the equations solely in terms of matrix elements of the canonical variables, and if one does likewise with the associated kinematical constraints (commutation relations), one arrives at a formulation - largely unexplored hitherto - which can be exploited for both practical and theoretical development. In this contribution, the above theme is developed within the framework of one-dimensional problems. It is shown how this formulation, both dynamics and kinematics, can be derived from a new variational principle, indeed from an entire class of such principles. A powerful method of diagonalizing the Hamiltonians by means of computations utilizing these equations is described. The variational method is shown to be particularly useful for the study of the regime of large quantum numbers. The usual WKB approximation is seen to be contained as well as a basis for the study of systematic corrections to it. Further applications in progress are mentioned. (Auth.)

Evolution of Field-Aligned Electron and Ion Densities From Whistler Mode Radio Soundings During Quiet to Moderately Active Period and Comparisons With SAMI2 Simulations

Science.gov (United States)

Reddy, A.; Sonwalkar, V. S.; Huba, J. D.

2018-02-01

Knowledge of field-aligned electron and ion distributions is necessary for understanding the physical processes causing variations in field-aligned electron and ion densities. Using whistler mode sounding by Radio Plasma Imager/Imager for Magnetopause-to-Aurora Global Exploration (RPI/IMAGE), we determined the evolution of dayside electron and ion densities along L ˜ 2 and L ˜ 3 (90-4,000 km) during a 7 day (21-27 November 2005) geomagnetically quiet to moderately active period. Over this period the O+/H+ transition height was ˜880 ± 60 km and ˜1000 ± 100 km, respectively, at L ˜ 2 and L ˜ 3. The electron density varied in a complex manner; it was different at L ˜ 2 and L ˜ 3 and below and above the O+/H+ transition height. The measured electron and ion densities are consistent with those from Challenging Minisatellite Payload (CHAMP) and Defense Meteorological Satellite Program (DMSP) and other past measurements, but they deviated from bottomside sounding and International Reference Ionosphere (IRI) 2012 empirical model results. Using SAMI2 (Naval Research Laboratory (NRL) ionosphere model) with reasonably adjusted values of inputs (neutral densities, winds, electric fields, and photoelectron heating), we simulated the evolution of O+/H+ transition height and field-aligned electron and ion densities so that a fair agreement was obtained between the simulation results and observations. Simulation studies indicated that reduced neutral densities (H and/or O) with time limited O+-H charge exchange process. This reduction in neutral densities combined with changes in neutral winds and plasma temperature led to the observed variations in the electron and ion densities. The observation/simulation method presented here can be extended to investigate the role of neutral densities and composition, disturbed winds, and prompt penetration electric fields in the storm time ionosphere/plasmasphere dynamics.

The study of dynamics of electrons in the presence of large current densities; Etude de la dynamique des electrons en presence de fortes densites de courant

Energy Technology Data Exchange (ETDEWEB)

Garcia, G

2007-11-15

The runaway electron effect is considered in different fields: nuclear fusion, or the heating of the solar corona. In this thesis, we are interested in runaway electrons in the ionosphere. We consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a parallel electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. A computational example is given illustrating the approach to equilibrium and the impact of the different terms. Then, a static electric field is applied in a new sample run. In this run, the electrons move in the z direction, parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density up to 20% of the total current density. Nevertheless, we note that the divergence free of the current density is not conserved. We introduce major changes in order to take into account the variation of the different moments of the ion distribution functions. We observe that the electron distribution functions are still non-Maxwellian. Runaway electrons are created and carry the current density. The core distribution stay at rest. As these electrons undergo less collisions, they increase the plasma conductivity. We make a parametric study. We fit the electron distribution function by two Maxwellian. We show that the time to reach the maximal current density is a key point. Thus, when we increase this time, we modify the temperatures. The current density plays a primary role. When the current density increases, all the moments of the distributions increase: electron density and mean velocity of the suprathermal distribution and the electron temperature of the core and

Electron density profiles in the background of LF absorption during Forbush-decrease and PSE

International Nuclear Information System (INIS)

Satori, G.

1989-01-01

Based on the simulation of different Forbush decrease and particle precipitation effects in the D region, electron density profiles in the mid-latitudes the ionospheric absorption of low frequency (LF) radio waves was determined. The absorption variations at different frequenceis are strongly affected by the shape of the electron density profile. A structure appears which sometimes resembles the letter S (in a sloping form). Both the height (around 70 to 72 km) and the depth of the local minimum in the electron density contribute to the computed absorption changes of various degree at different frequencies. In this way several observed special absorption events can be interpreted

Equation satisfied by electron-electron mutual Coulomb repulsion energy density functional

OpenAIRE

Joubert, Daniel P.

2011-01-01

The electron-electron mutual Coulomb repulsion energy density functional satisfies an equation that links functionals and functional derivatives at N-electron and (N-1)-electron densities for densities determined from the same adiabatic scaled external potential for the N-electron system.

Electron density measurement for steady state plasmas

International Nuclear Information System (INIS)

Kawano, Yasunori; Chiba, Shinichi; Inoue, Akira

2000-01-01

Electron density of a large tokamak has been measured successfully by the tangential CO 2 laser polarimeter developed in JT-60U. The tangential Faraday rotation angles of two different wavelength of 9.27 and 10.6 μm provided the electron density independently. Two-color polarimeter concept for elimination of Faraday rotation at vacuum windows is verified for the first time. A system stability for long time operation up to ∼10 hours is confirmed. A fluctuation of a signal baseline is observed with a period of ∼3 hours and an amplitude of 0.4 - 0.7deg. In order to improve the polarimeter, an application of diamond window for reduction of the Faraday rotation at vacuum windows and another two-color polarimeter concept for elimination of mechanical rotation component are proposed. (author)

Tuning the conductivity threshold and carrier density of two-dimensional electron gas at oxide interfaces through interface engineering

Directory of Open Access Journals (Sweden)

H. J. Harsan Ma

2015-08-01

Full Text Available The two-dimensional electron gas (2DEG formed at the perovskite oxides heterostructures is of great interest because of its potential applications in oxides electronics and nanoscale multifunctional devices. A canonical example is the 2DEG at the interface between a polar oxide LaAlO3 (LAO and non-polar SrTiO3 (STO. Here, the LAO polar oxide can be regarded as the modulating or doping layer and is expected to define the electronic properties of 2DEG at the LAO/STO interface. However, to practically implement the 2DEG in electronics and device design, desired properties such as tunable 2D carrier density are necessary. Here, we report the tuning of conductivity threshold, carrier density and electronic properties of 2DEG in LAO/STO heterostructures by insertion of a La0.5Sr0.5TiO3 (LSTO layer of varying thicknesses, and thus modulating the amount of polarization of the oxide over layers. Our experimental result shows an enhancement of carrier density up to a value of about five times higher than that observed at the LAO/STO interface. A complete thickness dependent metal-insulator phase diagram is obtained by varying the thickness of LAO and LSTO providing an estimate for the critical thickness needed for the metallic phase. The observations are discussed in terms of electronic reconstruction induced by polar oxides.

Applications of density matrix in the fractional quantum mechanics: Thomas-Fermi model and Hohenberg-Kohn theorems revisited

International Nuclear Information System (INIS)

Dong, Jianping

2011-01-01

The many-body space fractional quantum system is studied using the density matrix method. We give the new results of the Thomas-Fermi model, obtain the quantum pressure of the free electron gas. We also show the validity of the Hohenberg-Kohn theorems in the space fractional quantum mechanics and generalize the density functional theory to the fractional quantum mechanics. -- Highlights: → Thomas-Fermi model under the framework of fractional quantum mechanics is studied. → We show the validity of the HK theorems in the space fractional quantum mechanics. → The density functional theory is generalized to the fractional quantum mechanics.

Uniform electron gases. III. Low-density gases on three-dimensional spheres

Energy Technology Data Exchange (ETDEWEB)

Agboola, Davids; Knol, Anneke L.; Gill, Peter M. W., E-mail: peter.gill@anu.edu.au; Loos, Pierre-François, E-mail: pf.loos@anu.edu.au [Research School of Chemistry, Australian National University, Canberra ACT 2601 (Australia)

2015-08-28

By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e., the surface of a four-dimensional ball. In the VMC calculations, we compare the efficacies of two types of one-electron basis functions for these strongly correlated systems and analyze the energy convergence with respect to the quality of the Jastrow factor. The HF calculations employ spherical Gaussian functions (SGFs) which are the curved-space analogs of Cartesian Gaussian functions. At low densities, the electrons become relatively localized into Wigner crystals, and the natural SGF centers are found by solving the Thomson problem (i.e., the minimum-energy arrangement of n point charges) on the 3-sphere for various values of n. We have found 11 special values of n whose Thomson sites are equivalent. Three of these are the vertices of four-dimensional Platonic solids — the hyper-tetrahedron (n = 5), the hyper-octahedron (n = 8), and the 24-cell (n = 24) — and a fourth is a highly symmetric structure (n = 13) which has not previously been reported. By calculating the harmonic frequencies of the electrons around their equilibrium positions, we also find the first-order vibrational corrections to the Thomson energy.

Variational integrators for reduced magnetohydrodynamics

Energy Technology Data Exchange (ETDEWEB)

Kraus, Michael, E-mail: michael.kraus@ipp.mpg.de [Max-Planck-Institut für Plasmaphysik, Boltzmannstraße 2, 85748 Garching (Germany); Technische Universität München, Zentrum Mathematik, Boltzmannstraße 3, 85748 Garching (Germany); Tassi, Emanuele, E-mail: tassi@cpt.univ-mrs.fr [Aix-Marseille Université, Université de Toulon, CNRS, CPT, UMR 7332, 163 avenue de Luminy, case 907, 13288 cedex 9 Marseille (France); Grasso, Daniela, E-mail: daniela.grasso@infm.polito.it [ISC-CNR and Politecnico di Torino, Dipartimento Energia, C.so Duca degli Abruzzi 24, 10129 Torino (Italy)

2016-09-15

Reduced magnetohydrodynamics is a simplified set of magnetohydrodynamics equations with applications to both fusion and astrophysical plasmas, possessing a noncanonical Hamiltonian structure and consequently a number of conserved functionals. We propose a new discretisation strategy for these equations based on a discrete variational principle applied to a formal Lagrangian. The resulting integrator preserves important quantities like the total energy, magnetic helicity and cross helicity exactly (up to machine precision). As the integrator is free of numerical resistivity, spurious reconnection along current sheets is absent in the ideal case. If effects of electron inertia are added, reconnection of magnetic field lines is allowed, although the resulting model still possesses a noncanonical Hamiltonian structure. After reviewing the conservation laws of the model equations, the adopted variational principle with the related conservation laws is described both at the continuous and discrete level. We verify the favourable properties of the variational integrator in particular with respect to the preservation of the invariants of the models under consideration and compare with results from the literature and those of a pseudo-spectral code.

Analysis of world terror networks from the reduced Google matrix of Wikipedia

Science.gov (United States)

El Zant, Samer; Frahm, Klaus M.; Jaffrès-Runser, Katia; Shepelyansky, Dima L.

2018-01-01

We apply the reduced Google matrix method to analyze interactions between 95 terrorist groups and determine their relationships and influence on 64 world countries. This is done on the basis of the Google matrix of the English Wikipedia (2017) composed of 5 416 537 articles which accumulate a great part of global human knowledge. The reduced Google matrix takes into account the direct and hidden links between a selection of 159 nodes (articles) appearing due to all paths of a random surfer moving over the whole network. As a result we obtain the network structure of terrorist groups and their relations with selected countries including hidden indirect links. Using the sensitivity of PageRank to a weight variation of specific links we determine the geopolitical sensitivity and influence of specific terrorist groups on world countries. The world maps of the sensitivity of various countries to influence of specific terrorist groups are obtained. We argue that this approach can find useful application for more extensive and detailed data bases analysis.

Anomalous evolution of Ar metastable density with electron density in high density Ar discharge

International Nuclear Information System (INIS)

Park, Min; Chang, Hong-Young; You, Shin-Jae; Kim, Jung-Hyung; Shin, Yong-Hyeon

2011-01-01

Recently, an anomalous evolution of argon metastable density with plasma discharge power (electron density) was reported [A. M. Daltrini, S. A. Moshkalev, T. J. Morgan, R. B. Piejak, and W. G. Graham, Appl. Phys. Lett. 92, 061504 (2008)]. Although the importance of the metastable atom and its density has been reported in a lot of literature, however, a basic physics behind the anomalous evolution of metastable density has not been clearly understood yet. In this study, we investigated a simple global model to elucidate the underlying physics of the anomalous evolution of argon metastable density with the electron density. On the basis of the proposed simple model, we reproduced the anomalous evolution of the metastable density and disclosed the detailed physics for the anomalous result. Drastic changes of dominant mechanisms for the population and depopulation processes of Ar metastable atoms with electron density, which take place even in relatively low electron density regime, is the clue to understand the result.

Changes in subchondral bone mineral density and collagen matrix organization in growing horses.

Science.gov (United States)

Holopainen, Jaakko T; Brama, Pieter A J; Halmesmäki, Esa; Harjula, Terhi; Tuukkanen, Juha; van Weeren, P René; Helminen, Heikki J; Hyttinen, Mika M

2008-12-01

The effects of growth and maturation on the mineral deposition and the collagen framework of equine subchondral bone (SCB) were studied. Osteochondral specimens (diameter 6 mm) from the left metacarpophalangeal joint of 5-(n=8), 11-(n=8) and 18-month-old (n=6) horses were investigated at two differently loaded sites (Site 1 (S1): intermittent peak loading; Site 2 (S2): habitual loading). The SCB mineral density (BMD) was measured with peripheral quantitative computer tomography (pQCT), and the data were adjusted against the volume fraction (Vv) of the bone extracellular matrix (ECM). Polarised light microscopy (PLM) was used to analyze the Vv, the collagen fibril parallelism index and the orientation angle distribution in two fractions (1 mm/fraction) beneath the osteochondral junction of the SCB. PLM analysis was made along two randomly selected perpendicularly oriented vertical sections to measure the tissue anisotropy in the x-, y-, and z-directions. The BMD of SCB at S1 and S2 increased significantly during maturation. At the same time, the Vv of the ECM increased even more. This meant that the Vv-adjusted BMD decreased. There were no significant differences between sites. The basic collagen fibril framework of SCB seems to be established already at the age of 5 months. During maturation, the extracellular matrix underwent a decrease in collagen fibril parallelism but no changes in collagen orientation. The variation was negligible in the collagen network estimates in the two section planes. Growth and maturation induce significant changes in the equine SCB. The BMD increase in SCB is primarily due to the growth of bone volume and not to any increase in mineral deposition. An increase in weight-bearing appears to greatly affect the BMD and the volume of the extracellular matrix. Growth and maturation induce a striking change in collagen fibril parallelism but not in fibril orientation. The structural anisotropy of the subchondral bone is significant along the

Two-mode Gaussian density matrices and squeezing of photons

International Nuclear Information System (INIS)

Tucci, R.R.

1992-01-01

In this paper, the authors generalize to 2-mode states the 1-mode state results obtained in a previous paper. The authors study 2-mode Gaussian density matrices. The authors find a linear transformation which maps the two annihilation operators, one for each mode, into two new annihilation operators that are uncorrelated and unsqueezed. This allows the authors to express the density matrix as a product of two 1-mode density matrices. The authors find general conditions under which 2-mode Gaussian density matrices become pure states. Possible pure states include the 2-mode squeezed pure states commonly mentioned in the literature, plus other pure states never mentioned before. The authors discuss the entropy and thermodynamic laws (Second Law, Fundamental Equation, and Gibbs-Duhem Equation) for the 2-mode states being considered

Electron and current density measurements on tokamak plasmas

International Nuclear Information System (INIS)

Lammeren, A.C.A.P. van.

1991-01-01

The first part of this thesis describes the Thomson-scattering diagnostic as it was present at the TORTUR tokamak. For the first time with this diagnostic a complete tangential scattering spectrum was recorded during one single laser pulse. From this scattering spectrum the local current density was derived. Small deviations from the expected gaussian scattering spectrum were observed indicating the non-Maxwellian character of the electron-velocity distribution. The second part of this thesis describes the multi-channel interferometer/ polarimeter diagnostic which was constructed, build and operated on the Rijnhuizen Tokamak Project (RTP) tokamak. The diagnostic was operated routinely, yielding the development of the density profiles for every discharge. When ECRH (Electron Cyclotron Resonance Heating) is switched on the density profile broadens, the central density decreases and the total density increases, the opposite takes place when ECRH is switched off. The influence of MHD (magnetohydrodynamics) activity on the density was clearly observable. In the central region of the plasma it was measured that in hydrogen discharges the so-called sawtooth collapse is preceded by an m=1 instability which grows rapidly. An increase in radius of this m=1 mode of 1.5 cm just before the crash is observed. In hydrogen discharges the sawtooth induced density pulse shows an asymmetry for the high- and low-field side propagation. This asymmetry disappeared for helium discharges. From the location of the maximum density variations during an m=2 mode the position of the q=2 surface is derived. The density profiles are measured during the energy quench phase of a plasma disruption. A fast flattening and broadening of the density profile is observed. (author). 95 refs.; 66 figs.; 7 tabs

Image timing and detector performance of a matrix ion-chamber electronic portal imaging device

International Nuclear Information System (INIS)

Greer, P.

1996-01-01

The Oncology Centre of Auckland Hospital recently purchased a Varian PortalVision TM electronic portal imaging device (EPID). Image acquisition times, input-output characteristics and contrast-detail curves of this matrix liquid ion-chamber EPID have been measured to examine the variation in imaging performance with acquisition mode. The variation in detector performance with acquisition mode has been examined. The HV cycle time can be increased to improve image quality. Consideration should be given to the acquisition mode and HV cycle time used when imaging to ensure adequate imaging performance with reasonable imaging time. (author)

D-region electron density and effective recombination coefficients during twilight – experimental data and modelling during solar proton events

Directory of Open Access Journals (Sweden)

A. Osepian

2009-10-01

Full Text Available Accurate measurements of electron density in the lower D-region (below 70 km altitude are rarely made. This applies both with regard to measurements by ground-based facilities and by sounding rockets, and during both quiet conditions and conditions of energetic electron precipitation. Deep penetration into the atmosphere of high-energy solar proton fluxes (during solar proton events, SPE produces extra ionisation in the whole D-region, including the lower altitudes, which gives favourable conditions for accurate measurements using ground-based facilities. In this study we show that electron densities measured with two ground-based facilities at almost the same latitude but slightly different longitudes, provide a valuable tool for validation of model computations. The two techniques used are incoherent scatter of radio waves (by the EISCAT 224 MHz radar in Tromsø, Norway, 69.6° N, 19.3° E, and partial reflection of radio-waves (by the 2.8 MHz radar near Murmansk, Russia, 69.0° N, 35.7° E. Both radars give accurate electron density values during SPE, from heights 57–60 km and upward with the EISCAT radar and between 55–70 km with the partial reflection technique. Near noon, there is little difference in the solar zenith angle between the two locations and both methods give approximately the same values of electron density at the overlapping heights. During twilight, when the difference in solar zenith angles increases, electron density values diverge. When both radars are in night conditions (solar zenith angle >99° electron densities at the overlapping altitudes again become equal. We use the joint measurements to validate model computations of the ionospheric parameters f+, λ, αeff and their variations during solar proton events. These parameters are important characteristics of the lower ionosphere structure which cannot be determined by other methods.

Ecological and evolutionary consequences of tri-trophic interactions: Spatial variation and effects of plant density.

Science.gov (United States)

Abdala-Roberts, Luis; Parra-Tabla, Víctor; Moreira, Xoaquín; Ramos-Zapata, José

2017-02-01

The factors driving variation in species interactions are often unknown, and few studies have made a link between changes in interactions and the strength of selection. We report on spatial variation in functional responses by a seed predator (SP) and its parasitic wasps associated with the herb Ruellia nudiflora . We assessed the influence of plant density on consumer responses and determined whether density effects and spatial variation in functional responses altered natural selection by these consumers on the plant. We established common gardens at two sites in Yucatan, Mexico, and planted R. nudiflora at two densities in each garden. We recorded fruit output and SP and parasitoid attack; calculated relative fitness (seed number) under scenarios of three trophic levels (accounting for SP and parasitoid effects), two trophic levels (accounting for SP but not parasitoid effects), and one trophic level (no consumer effects); and compared selection strength on fruit number under these scenarios across sites and densities. There was spatial variation in SP recruitment, whereby the SP functional response was negatively density-dependent at one site but density-independent at the other; parasitoid responses were density-independent and invariant across sites. Site variation in SP attack led, in turn, to differences in SP selection on fruit output, and parasitoids did not alter SP selection. There were no significant effects of density at either site. Our results provide a link between consumer functional responses and consumer selection on plants, which deepens our understanding of geographic variation in the evolutionary outcomes of multitrophic interactions. © 2017 Botanical Society of America.

Spin Density Matrix Elements in exclusive production of ω mesons at Hermes

Directory of Open Access Journals (Sweden)

Marianski B.

2014-03-01

Full Text Available Spin density matrix elements have been determined for exclusive ω meson production on hydrogen and deuterium targets, in the kinematic region of 1.0 < Q2 < 10.0 GeV2, 3.0 < W < 6.3 GeV and –t' < 0.2 GeV2. The data, from which SDMEs are determined, were accumulated with the HERMES forward spectrometer during the running period of 1996 to 2007 using the 27.6 GeV electron or positron beam of HERA. A sizable contribution of unnatural parity exchange amplitudes is found for exclusive ω meson production.

Temporal Variation of Wood Density and Carbon in Two Elevational Sites of Pinus cooperi in Relation to Climate Response in Northern Mexico

Science.gov (United States)

Pompa-García, Marín; Venegas-González, Alejandro

2016-01-01

Forest ecosystems play an important role in the global carbon cycle. Therefore, understanding the dynamics of carbon uptake in forest ecosystems is much needed. Pinus cooperi is a widely distributed species in the Sierra Madre Occidental in northern Mexico and future climatic variations could impact these ecosystems. Here, we analyze the variations of trunk carbon in two populations of P. cooperi situated at different elevational gradients, combining dendrochronological techniques and allometry. Carbon sequestration (50% biomass) was estimated from a specific allometric equation for this species based on: (i) variation of intra-annual wood density and (ii) diameter reconstruction. The results show that the population at a higher elevation had greater wood density, basal area, and hence, carbon accumulation. This finding can be explained by an ecological response of trees to adverse weather conditions, which would cause a change in the cellular structure affecting the within-ring wood density profile. The influence of variations in climate on the maximum density of chronologies showed a positive correlation with precipitation and the Multivariate El Niño Southern Oscillation Index during the winter season, and a negative correlation with maximum temperature during the spring season. Monitoring previous conditions to growth is crucial due to the increased vulnerability to extreme climatic variations on higher elevational sites. We concluded that temporal variability of wood density contributes to a better understanding of environmental historical changes and forest carbon dynamics in Northern Mexico, representing a significant improvement over previous studies on carbon sequestration. Assuming a uniform density according to tree age is incorrect, so this method can be used for environmental mitigation strategies, such as for managing P. cooperi, a dominant species of great ecological amplitude and widely used in forest industries. PMID:27272519

Temporal Variation of Wood Density and Carbon in Two Elevational Sites of Pinus cooperi in Relation to Climate Response in Northern Mexico.

Directory of Open Access Journals (Sweden)

Marín Pompa-García

Full Text Available Forest ecosystems play an important role in the global carbon cycle. Therefore, understanding the dynamics of carbon uptake in forest ecosystems is much needed. Pinus cooperi is a widely distributed species in the Sierra Madre Occidental in northern Mexico and future climatic variations could impact these ecosystems. Here, we analyze the variations of trunk carbon in two populations of P. cooperi situated at different elevational gradients, combining dendrochronological techniques and allometry. Carbon sequestration (50% biomass was estimated from a specific allometric equation for this species based on: (i variation of intra-annual wood density and (ii diameter reconstruction. The results show that the population at a higher elevation had greater wood density, basal area, and hence, carbon accumulation. This finding can be explained by an ecological response of trees to adverse weather conditions, which would cause a change in the cellular structure affecting the within-ring wood density profile. The influence of variations in climate on the maximum density of chronologies showed a positive correlation with precipitation and the Multivariate El Niño Southern Oscillation Index during the winter season, and a negative correlation with maximum temperature during the spring season. Monitoring previous conditions to growth is crucial due to the increased vulnerability to extreme climatic variations on higher elevational sites. We concluded that temporal variability of wood density contributes to a better understanding of environmental historical changes and forest carbon dynamics in Northern Mexico, representing a significant improvement over previous studies on carbon sequestration. Assuming a uniform density according to tree age is incorrect, so this method can be used for environmental mitigation strategies, such as for managing P. cooperi, a dominant species of great ecological amplitude and widely used in forest industries.

A unifying probabilistic Bayesian approach to derive electron density from MRI for radiation therapy treatment planning

International Nuclear Information System (INIS)

Gudur, Madhu Sudhan Reddy; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang

2014-01-01

MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm’s accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2  ×  10 −4 ), 283 for the intensity approach (p = 2  ×  10 −6 ) and 282

Unambiguous results from variational matrix Pade approximants

International Nuclear Information System (INIS)

Pindor, Maciej.

1979-10-01

Variational Matrix Pade Approximants are studied as a nonlinear variational problem. It is shown that although a stationary value of the Schwinger functional is a stationary value of VMPA, the latter has also another stationary value. It is therefore proposed that instead of looking for a stationary point of VMPA, one minimizes some non-negative functional and then one calculates VMPA at the point where the former has the absolute minimum. This approach, which we call the Method of the Variational Gradient (MVG) gives unambiguous results and is also shown to minimize a distance between the approximate and the exact stationary values of the Schwinger functional

Density-dependent electron transport and precise modeling of GaN high electron mobility transistors

Energy Technology Data Exchange (ETDEWEB)

Bajaj, Sanyam, E-mail: bajaj.10@osu.edu; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Reza, Shahed; Chumbes, Eduardo M. [Raytheon Integrated Defense Systems, Andover, Massachusetts 01810 (United States); Khurgin, Jacob [Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Rajan, Siddharth [Department of Electrical and Computer Engineering, The Ohio State University, Columbus, Ohio 43210 (United States); Department of Material Science and Engineering, The Ohio State University, Columbus, Ohio 43210 (United States)

2015-10-12

We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10{sup 7 }cm/s at a low sheet charge density of 7.8 × 10{sup 11 }cm{sup −2}. An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs.

Density-dependent electron transport and precise modeling of GaN high electron mobility transistors

International Nuclear Information System (INIS)

Bajaj, Sanyam; Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang; Reza, Shahed; Chumbes, Eduardo M.; Khurgin, Jacob; Rajan, Siddharth

2015-01-01

We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10 7  cm/s at a low sheet charge density of 7.8 × 10 11  cm −2 . An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs

The variation of interstellar element abundances with hydrogen density

International Nuclear Information System (INIS)

Keenan, F.P.; Hibbert, A.; Dufton, P.L.; Murray, M.J.

1986-01-01

The variation of the interstellar nitrogen, oxygen and magnesium abundances with mean line-of-sight hydrogen density is analysed in terms of a two-component model, which consists of warm, low-density neutral gas and cold clouds. In all cases the gas-phase abundances have been deduced using reliable oscillator strengths specifically calculated for this purpose. Depletions in the warm and cold gas, are derived from non-linear least-squares fits to the data. (author)

Postsynaptic density protein 95 in the striosome and matrix compartments of the human neostriatum.

Directory of Open Access Journals (Sweden)

Ryoma eMorigaki

2015-11-01

Full Text Available The human neostriatum consists of two functional subdivisions referred to as the striosome (patch and matrix compartments. The striosome-matrix dopamine systems play a central role in cortico-thalamo-basal ganglia circuits, and their involvement is thought to underlie the genesis of multiple movement and behavioral disorders, and of drug addiction. Human neuropathology also has shown that striosomes and matrix have differential vulnerability patterns in several striatal neurodegenerative diseases. Postsynaptic density protein 95 (PSD-95, also known as DLG4, is a major scaffolding protein in the postsynaptic densities of dendritic spines. PSD-95 is now known to negatively regulate not only N-methyl-D-aspartate glutamate signaling, but also dopamine D1 signals at sites of postsynaptic transmission. Accordingly, a neuroprotective role for PSD-95 against dopamine D1 receptor (D1R-mediated neurotoxicity in striatal neurodegeneration also has been suggested. Here, we used a highly sensitive immunohistochemistry technique to show that in the human neostriatum, PSD-95 is differentially concentrated in the striosome and matrix compartments, with a higher density of PSD-95 labeling in the matrix compartment than in the striosomes. This compartment-specific distribution of PSD-95 was strikingly complementary to that of D1R. In addition to the possible involvement of PSD-95-mediated synaptic function in compartment-specific dopamine signals, we suggest that the striosomes might be more susceptible to D1R-mediated neurotoxicity than the matrix compartment. This notion may provide new insight into the compartment-specific vulnerability of MSNs in striatal neurodegeneration.

Robust Estimation of Electron Density From Anatomic Magnetic Resonance Imaging of the Brain Using a Unifying Multi-Atlas Approach

Energy Technology Data Exchange (ETDEWEB)

Ren, Shangjie [Tianjin Key Laboratory of Process Measurement and Control, School of Electrical Engineering and Automation, Tianjin University, Tianjin (China); Department of Radiation Oncology, Stanford University School of Medicine, Palo Alto, California (United States); Hara, Wendy; Wang, Lei; Buyyounouski, Mark K.; Le, Quynh-Thu; Xing, Lei [Department of Radiation Oncology, Stanford University School of Medicine, Palo Alto, California (United States); Li, Ruijiang, E-mail: rli2@stanford.edu [Department of Radiation Oncology, Stanford University School of Medicine, Palo Alto, California (United States)

2017-03-15

Purpose: To develop a reliable method to estimate electron density based on anatomic magnetic resonance imaging (MRI) of the brain. Methods and Materials: We proposed a unifying multi-atlas approach for electron density estimation based on standard T1- and T2-weighted MRI. First, a composite atlas was constructed through a voxelwise matching process using multiple atlases, with the goal of mitigating effects of inherent anatomic variations between patients. Next we computed for each voxel 2 kinds of conditional probabilities: (1) electron density given its image intensity on T1- and T2-weighted MR images; and (2) electron density given its spatial location in a reference anatomy, obtained by deformable image registration. These were combined into a unifying posterior probability density function using the Bayesian formalism, which provided the optimal estimates for electron density. We evaluated the method on 10 patients using leave-one-patient-out cross-validation. Receiver operating characteristic analyses for detecting different tissue types were performed. Results: The proposed method significantly reduced the errors in electron density estimation, with a mean absolute Hounsfield unit error of 119, compared with 140 and 144 (P<.0001) using conventional T1-weighted intensity and geometry-based approaches, respectively. For detection of bony anatomy, the proposed method achieved an 89% area under the curve, 86% sensitivity, 88% specificity, and 90% accuracy, which improved upon intensity and geometry-based approaches (area under the curve: 79% and 80%, respectively). Conclusion: The proposed multi-atlas approach provides robust electron density estimation and bone detection based on anatomic MRI. If validated on a larger population, our work could enable the use of MRI as a primary modality for radiation treatment planning.

Transition densities with electron scattering

International Nuclear Information System (INIS)

Heisenberg, J.

1985-01-01

This paper reviews the ground state and transition charge densities in nuclei via electron scattering. Using electrons as a spectroscopic tool in nuclear physics, these transition densities can be determined with high precision, also in the nuclear interior. These densities generally ask for a microscopic interpretation in terms of contributions from individual nucleons. The results for single particle transitions confirm the picture of particle-phonon coupling. (Auth.)

Departures from local thermodynamic equilibrium in cutting arc plasmas derived from electron and gas density measurements using a two-wavelength quantitative Schlieren technique

International Nuclear Information System (INIS)

Prevosto, L.; Mancinelli, B.; Artana, G.; Kelly, H.

2011-01-01

A two-wavelength quantitative Schlieren technique that allows inferring the electron and gas densities of axisymmetric arc plasmas without imposing any assumption regarding statistical equilibrium models is reported. This technique was applied to the study of local thermodynamic equilibrium (LTE) departures within the core of a 30 A high-energy density cutting arc. In order to derive the electron and heavy particle temperatures from the inferred density profiles, a generalized two-temperature Saha equation together with the plasma equation of state and the quasineutrality condition were employed. Factors such as arc fluctuations that influence the accuracy of the measurements and the validity of the assumptions used to derive the plasma species temperature were considered. Significant deviations from chemical equilibrium as well as kinetic equilibrium were found at elevated electron temperatures and gas densities toward the arc core edge. An electron temperature profile nearly constant through the arc core with a value of about 14000-15000 K, well decoupled from the heavy particle temperature of about 1500 K at the arc core edge, was inferred.

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

Science.gov (United States)

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

M3: Matrix Multiplication on MapReduce

DEFF Research Database (Denmark)

Silvestri, Francesco; Ceccarello, Matteo

2015-01-01

M3 is an Hadoop library for performing dense and sparse matrix multiplication in MapReduce. The library is based on multi-round algorithms exploiting the 3D decomposition of the problem.......M3 is an Hadoop library for performing dense and sparse matrix multiplication in MapReduce. The library is based on multi-round algorithms exploiting the 3D decomposition of the problem....

Exact many-body dynamics with stochastic one-body density matrix evolution

International Nuclear Information System (INIS)

Lacroix, D.

2004-05-01

In this article, we discuss some properties of the exact treatment of the many-body problem with stochastic Schroedinger equation (SSE). Starting from the SSE theory, an equivalent reformulation is proposed in terms of quantum jumps in the density matrix space. The technical details of the derivation a stochastic version of the Liouville von Neumann equation are given. It is shown that the exact Many-Body problem could be replaced by an ensemble of one-body density evolution, where each density matrix evolves according to its own mean-field augmented by a one-body noise. (author)

Finite-Temperature Variational Monte Carlo Method for Strongly Correlated Electron Systems

Science.gov (United States)

Takai, Kensaku; Ido, Kota; Misawa, Takahiro; Yamaji, Youhei; Imada, Masatoshi

2016-03-01

A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in the imaginary-time formulation, starting from the infinite-temperature state that is well approximated by a small number of certain random initial states. Lower temperatures are progressively reached by the imaginary-time evolution. The algorithm follows the framework of the quantum transfer matrix and finite-temperature Lanczos methods, but we extend them to treat much larger system sizes without the negative sign problem by optimizing the truncated Hilbert space on the basis of the time-dependent variational principle (TDVP). This optimization algorithm is equivalent to the stochastic reconfiguration (SR) method that has been frequently used for the ground state to optimally truncate the Hilbert space. The obtained finite-temperature states allow an interpretation based on the thermal pure quantum (TPQ) state instead of the conventional canonical-ensemble average. Our method is tested for the one- and two-dimensional Hubbard models and its accuracy and efficiency are demonstrated.

Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms

Energy Technology Data Exchange (ETDEWEB)

Shan, Hongzhan; Austin, Brian M.; De Jong, Wibe A.; Oliker, Leonid; Wright, Nicholas J.; Apra, Edoardo

2014-10-01

Attaining performance in the evaluation of two-electron repulsion integrals and constructing the Fock matrix is of considerable importance to the computational chemistry community. Due to its numerical complexity improving the performance behavior across a variety of leading supercomputing platforms is an increasing challenge due to the significant diversity in high-performance computing architectures. In this paper, we present our successful tuning methodology for these important numerical methods on the Cray XE6, the Cray XC30, the IBM BG/Q, as well as the Intel Xeon Phi. Our optimization schemes leverage key architectural features including vectorization and simultaneous multithreading, and results in speedups of up to 2.5x compared with the original implementation.

Measurements of the Electron Cloud Density in the PEP-II Low Energy Ring

Energy Technology Data Exchange (ETDEWEB)

Byrd, John; De Santis, Stefano; Sonnad, Kiran; Caspers, Fritz; Kroyer, Tom; Krasnykh, Anatoly; Pivi, Mauro

2008-06-01

Clouds of low energy electronsin the vacuum beam pipes of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energyelectron clouds over substantial lengths of the beam pipe. We have developed a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave that is independently excited and transmitted over a section of the accelerator. We infer the absolute phase shift with relatively high accuracy from the phase modulation of the transmission due to the modulation of the electron cloud density from a gap in the positively charged beam. We have used this technique for the first time to measure the average electron cloud density over a 50 m straight section in the positron ring of the PEP-II collider at the Stanford Linear Accelerator Center. We have also measured the variation of the density by using low field solenoid magnets to control the electrons.

A two-loop test of M(atrix) theory

International Nuclear Information System (INIS)

Becker, K.

1997-01-01

We consider the scattering of two Dirichlet zero-branes in M(atrix) theory. Using the formulation of M(atrix) theory in terms of ten-dimensional super Yang-Mills theory dimensionally reduced to (0+1) dimensions, we obtain the effective (velocity-dependent) potential describing these particles. At one loop we obtain the well-known result for the leading order of the effective potential V eff ∝v 4 /r 7 , where v and r are the relative velocity and distance between the two zero-branes, respectively. A calculation of the effective potential at two loops shows that no renormalizations of the v 4 term of the effective potential occur at this order. (orig.)

Wave functions and low-order density matrices for a class of two-electron 'artificial atoms' embracing Hookean and Moshinsky models

International Nuclear Information System (INIS)

Holas, A.; Howard, I.A.; March, N.H.

2003-01-01

A class of model two-electron 'artificial atoms' is proposed which embraces both Hookean and Moshinsky models. Particle densities and spinless first-order density matrices are obtained for this class of models. These quantities and the interacting system kinetic energy can be calculated using the ground-state solution of an explicit single-particle radial Schroedinger equation

Effective size of density-dependent two-sex populations: the effect of mating systems.

Science.gov (United States)

Myhre, A M; Engen, S; SAEther, B-E

2017-08-01

Density dependence in vital rates is a key feature affecting temporal fluctuations of natural populations. This has important implications for the rate of random genetic drift. Mating systems also greatly affect effective population sizes, but knowledge of how mating system and density regulation interact to affect random genetic drift is poor. Using theoretical models and simulations, we compare N e in short-lived, density-dependent animal populations with different mating systems. We study the impact of a fluctuating, density-dependent sex ratio and consider both a stable and a fluctuating environment. We find a negative relationship between annual N e /N and adult population size N due to density dependence, suggesting that loss of genetic variation is reduced at small densities. The magnitude of this decrease was affected by mating system and life history. A male-biased, density-dependent sex ratio reduces the rate of genetic drift compared to an equal, density-independent sex ratio, but a stochastic change towards male bias reduces the N e /N ratio. Environmental stochasticity amplifies temporal fluctuations in population size and is thus vital to consider in estimation of effective population sizes over longer time periods. Our results on the reduced loss of genetic variation at small densities, particularly in polygamous populations, indicate that density regulation may facilitate adaptive evolution at small population sizes. © 2017 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2017 European Society For Evolutionary Biology.

Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

Science.gov (United States)

Nishimoto, Yoshio

2015-09-07

We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

Small-scale density variations in the lunar crust revealed by GRAIL

Science.gov (United States)

Jansen, J. C.; Andrews-Hanna, J. C.; Li, Y.; Lucey, P. G.; Taylor, G. J.; Goossens, S.; Lemoine, F. G.; Mazarico, E.; Head, J. W.; Milbury, C.; Kiefer, W. S.; Soderblom, J. M.; Zuber, M. T.

2017-07-01

Data from the Gravity Recovery and Interior Laboratory (GRAIL) mission have revealed that ∼98% of the power of the gravity signal of the Moon at high spherical harmonic degrees correlates with the topography. The remaining 2% of the signal, which cannot be explained by topography, contains information about density variations within the crust. These high-degree Bouguer gravity anomalies are likely caused by small-scale (10‧s of km) shallow density variations. Here we use gravity inversions to model the small-scale three-dimensional variations in the density of the lunar crust. Inversion results from three non-descript areas yield shallow density variations in the range of 100-200 kg/m3. Three end-member scenarios of variations in porosity, intrusions into the crust, and variations in bulk crustal composition were tested as possible sources of the density variations. We find that the density anomalies can be caused entirely by changes in porosity. Characteristics of density anomalies in the South Pole-Aitken basin also support porosity as a primary source of these variations. Mafic intrusions into the crust could explain many, but not all of the anomalies. Additionally, variations in crustal composition revealed by spectral data could only explain a small fraction of the density anomalies. Nevertheless, all three sources of density variations likely contribute. Collectively, results from this study of GRAIL gravity data, combined with other studies of remote sensing data and lunar samples, show that the lunar crust exhibits variations in density by ± 10% over scales ranging from centimeters to 100‧s of kilometers.

Reducing the orientation influence of Mueller matrix measurements for anisotropic scattering media

Science.gov (United States)

Sun, Minghao; He, Honghui; Zeng, Nan; Du, E.; He, Yonghong; Ma, Hui

2014-09-01

Mueller matrix polarimetry techniques contain rich micro-structural information of samples, such as the sizes and refractive indices of scatterers. Recently, Mueller matrix imaging methods have shown great potentials as powerful tools for biomedical diagnosis. However, the orientations of anisotropic fibrous structures in tissues have prominent influence on Mueller matrix measurements, resulting in difficulties for extracting micro-structural information effectively. In this paper, we apply the backscattering Mueller matrix imaging technique to biological samples with different microstructures, such as chicken heart muscle, bovine skeletal muscle, porcine liver and fat tissues. Experimental results show that the directions of the muscle fibers have prominent influence on the Mueller matrix elements. In order to reduce the orientation influence, we adopt the rotation-independent MMT and RLPI parameters, which were proposed in our previous studies, to the tissue samples. Preliminary results in this paper show that the orientation-independent parameters and their statistic features are helpful for analyzing the tissues to obtain their micro-structural properties. Since the micro-structure variations are often related to the pathological changes, the method can be applied to microscope imaging techniques and used to detect abnormal tissues such as cancer and other lesions for diagnosis purposes.

Two-Electron Transfer Pathways.

Science.gov (United States)

Lin, Jiaxing; Balamurugan, D; Zhang, Peng; Skourtis, Spiros S; Beratan, David N

2015-06-18

The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in molecular systems. When electrons move over long distances through high barriers, where the probability for thermal population of oxidized or reduced bridge-localized states is very small, the electrons will tunnel from the donor (D) to acceptor (A), facilitated by bridge-mediated superexchange interactions. If the stable donor and acceptor redox states on D and A differ by two electrons, it is possible that the electrons will propagate coherently from D to A. While structure-function relations for single-electron superexchange in molecules are well established, strategies to manipulate the coherent flow of multiple electrons are largely unknown. In contrast to one-electron superexchange, two-electron superexchange involves both one- and two-electron virtual intermediate states, the number of virtual intermediates increases very rapidly with system size, and multiple classes of pathways interfere with one another. In the study described here, we developed simple superexchange models for two-electron transfer. We explored how the bridge structure and energetics influence multielectron superexchange, and we compared two-electron superexchange interactions to single-electron superexchange. Multielectron superexchange introduces interference between singly and doubly oxidized (or reduced) bridge virtual states, so that even simple linear donor-bridge-acceptor systems have pathway topologies that resemble those seen for one-electron superexchange through bridges with multiple parallel pathways. The simple model systems studied here exhibit a richness that is amenable to experimental exploration by manipulating the multiple pathways, pathway crosstalk, and changes in the number of donor and acceptor species. The features that emerge from these studies may assist in developing new strategies to deliver multiple

Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method.

Science.gov (United States)

Yao, Yao; Sun, Ke-Wei; Luo, Zhen; Ma, Haibo

2018-01-18

The accurate theoretical interpretation of ultrafast time-resolved spectroscopy experiments relies on full quantum dynamics simulations for the investigated system, which is nevertheless computationally prohibitive for realistic molecular systems with a large number of electronic and/or vibrational degrees of freedom. In this work, we propose a unitary transformation approach for realistic vibronic Hamiltonians, which can be coped with using the adaptive time-dependent density matrix renormalization group (t-DMRG) method to efficiently evolve the nonadiabatic dynamics of a large molecular system. We demonstrate the accuracy and efficiency of this approach with an example of simulating the exciton dissociation process within an oligothiophene/fullerene heterojunction, indicating that t-DMRG can be a promising method for full quantum dynamics simulation in large chemical systems. Moreover, it is also shown that the proper vibronic features in the ultrafast electronic process can be obtained by simulating the two-dimensional (2D) electronic spectrum by virtue of the high computational efficiency of the t-DMRG method.

Matrix density effects on the mechanical properties of SiC fiber-reinforced silicon nitride matrix properties

Science.gov (United States)

Bhatt, Ramakrishna T.; Kiser, Lames D.

1990-01-01

The room temperature mechanical properties were measured for SiC fiber reinforced reaction-bonded silicon nitride composites (SiC/RBSN) of different densities. The composites consisted of approx. 30 vol percent uniaxially aligned 142 micron diameter SiC fibers (Textron SCS-6) in a reaction-bonded Si3N4 matrix. The composite density was varied by changing the consolidation pressure during RBSN processing and by hot isostatically pressing the SiC/RBSN composites. Results indicate that as the consolidation pressure was increased from 27 to 138 MPa, the average pore size of the nitrided composites decreased from 0.04 to 0.02 microns and the composite density increased from 2.07 to 2.45 gm/cc. Nonetheless, these improvements resulted in only small increases in the first matrix cracking stress, primary elastic modulus, and ultimate tensile strength values of the composites. In contrast, HIP consolidation of SiC/RBSN resulted in a fully dense material whose first matrix cracking stress and elastic modulus were approx. 15 and 50 percent higher, respectively, and ultimate tensile strength values were approx. 40 percent lower than those for unHIPed SiC/RBSN composites. The modulus behavior for all specimens can be explained by simple rule-of-mixture theory. Also, the loss in ultimate strength for the HIPed composites appears to be related to a degradation in fiber strength at the HIP temperature. However, the density effect on matrix fracture strength was much less than would be expected based on typical monolithic Si3N4 behavior, suggesting that composite theory is indeed operating. Possible practical implications of these observations are discussed.

Phase-Space Density Analyses of the AE-8 Trapped Electron and the AP-8 Trapped Proton Model Environments

Energy Technology Data Exchange (ETDEWEB)

T.E. Cayton

2005-08-12

The AE-8 trapped electron and the AP-8 trapped proton models are used to examine the L-shell variation of phase-space densities for sets of transverse (or 1st) invariants, {mu}, and geometrical invariants, K (related to the first two adiabatic invariants). The motivation for this study is twofold: first, to discover the functional dependence of the phase-space density upon the invariants; and, second, to explore the global structure of the radiation belts within this context. Variation due to particle rest mass is considered as well. The overall goal of this work is to provide a framework for analyzing energetic particle data collected by instruments on Global Positioning System (GPS) spacecraft that fly through the most intense region of the radiation belt. For all considered values of {mu} and K, and for 3.5 R{sub E} < L < 6.5 R{sub E}, the AE-8 electron phase-space density increases with increasing L; this trend--the expected one for a population diffusing inward from an external source--continues to L = 7.5 R{sub E} for both small and large values of K but reverses slightly for intermediate values of K. The AP-8 proton phase-space density exhibits {mu}-dependent local minima around L = 5 R{sub E}. Both AE-8 and AP-8 exhibit critical or cutoff values for the invariants beyond which the flux and therefore the phase-space density vanish. For both electrons and protons, these cutoff values vary systematically with magnetic moment and L-shell and are smaller than those estimated for the atmospheric loss cone. For large magnetic moments, for both electrons and protons, the K-dependence of the phase-space density is exponential, with maxima at the magnetic equator (K = 0) and vanishing beyond a cutoff value, K{sub c}. Such features suggest that momentum-dependent trapping boundaries, perhaps drift-type loss cones, serve as boundary conditions for trapped electrons as well as trapped protons.

Phase-Space Density Analysis of the AE-8 Traped Electron and the AP-8 Trapped Proton Model Environments

Energy Technology Data Exchange (ETDEWEB)

Thomas E. Cayton

2005-08-01

The AE-8 trapped electron and the AP-8 trapped proton models are used to examine the L-shell variation of phase-space densities for sets of transverse (or 1st) invariants, {mu}, and geometrical invariants, K (related to the first two adiabatic invariants). The motivation for this study is twofold: first, to discover the functional dependence of the phase-space density upon the invariants; and, second, to explore the global structure of the radiation belts within this context. Variation due to particle rest mass is considered as well. The overall goal of this work is to provide a framework for analyzing energetic particle data collected by instruments on Global Positioning System (GPS) spacecraft that fly through the most intense region of the radiation belt. For all considered values of {mu} and K, and for 3.5 R{sub E} < L < 6.5 R{sub E}, the AE-8 electron phase-space density increases with increasing L; this trend--the expected one for a population diffusing inward from an external source--continues to L = 7.5 R{sub E} for both small and large values of K but reverses slightly for intermediate values of K. The AP-8 proton phase-space density exhibits {mu}-dependent local minima around L = 5 R{sub E}. Both AE-8 and AP-8 exhibit critical or cutoff values for the invariants beyond which the flux and therefore the phase-space density vanish. For both electrons and protons, these cutoff values vary systematically with magnetic moment and L-shell and are smaller than those estimated for the atmospheric loss cone. For large magnetic moments, for both electrons and protons, the K-dependence of the phase-space density is exponential, with maxima at the magnetic equator (K = 0) and vanishing beyond a cutoff value, K{sub c}. Such features suggest that momentum-dependent trapping boundaries, perhaps drift-type loss cones, serve as boundary conditions for trapped electrons as well as trapped protons.

Phase-Space Density Analyses of the AE-8 Trapped Electron and the AP-8 Trapped Proton Model Environments

International Nuclear Information System (INIS)

Cayton, Thomas E.

2005-01-01

The AE-8 trapped electron and the AP-8 trapped proton models are used to examine the L-shell variation of phase-space densities for sets of transverse (or 1st) invariants, μ, and geometrical invariants, K (related to the first two adiabatic invariants). The motivation for this study is twofold: first, to discover the functional dependence of the phase-space density upon the invariants; and, second, to explore the global structure of the radiation belts within this context. Variation due to particle rest mass is considered as well. The overall goal of this work is to provide a framework for analyzing energetic particle data collected by instruments on Global Positioning System (GPS) spacecraft that fly through the most intense region of the radiation belt. For all considered values of μ and K, and for 3.5 R E E , the AE-8 electron phase-space density increases with increasing L; this trend--the expected one for a population diffusing inward from an external source--continues to L = 7.5 R E for both small and large values of K but reverses slightly for intermediate values of K. The AP-8 proton phase-space density exhibits μ-dependent local minima around L = 5 R E . Both AE-8 and AP-8 exhibit critical or cutoff values for the invariants beyond which the flux and therefore the phase-space density vanish. For both electrons and protons, these cutoff values vary systematically with magnetic moment and L-shell and are smaller than those estimated for the atmospheric loss cone. For large magnetic moments, for both electrons and protons, the K-dependence of the phase-space density is exponential, with maxima at the magnetic equator (K = 0) and vanishing beyond a cutoff value, K c . Such features suggest that momentum-dependent trapping boundaries, perhaps drift-type loss cones, serve as boundary conditions for trapped electrons as well as trapped protons

Electron temperature and density relaxations during internal disruptions in TFR Tokamak plasmas

International Nuclear Information System (INIS)

Enriques, L.; Sand, F.

1977-01-01

Several diagnostics (soft X-ray, Thompson scattering, high frequency waves, and vacuum ultraviolet spectroscopy) have been used on TFR Tokamak plasmas in order to show that the soft X-ray relaxations are mainly due to electron temperature relaxations, with only small variations of the electron density. Values of ΔTsub(eo)/Tsub(eo) up to 17% and of Δnsub(eo)/nsub(eo) of a few % or less have been measured. (author)

Electron temperature and density relaxations during internal disruptions in TFR Tokamak plasmas

International Nuclear Information System (INIS)

1976-07-01

Several diagnostics (soft X-ray, Thomson scattering, high frequency waves, and vacuum ultraviolet spectroscopy) have been used on TFR Tokamak plasmas in order to show that the soft X-ray relaxations are mainly due to electron temperature relaxations, with only small variations of the electron density. Values of ΔTsub(e0)/Tsub(e0) up to 17% and of Δnsub(e0)/nsub(e0) of a few % or less have been measured

Extensive variation in the density and distribution of DNA polymorphism in sorghum genomes.

Directory of Open Access Journals (Sweden)

Joseph Evans

Full Text Available Sorghum genotypes currently used for grain production in the United States were developed from African landraces that were imported starting in the mid-to-late 19(th century. Farmers and plant breeders selected genotypes for grain production with reduced plant height, early flowering, increased grain yield, adaptation to drought, and improved resistance to lodging, diseases and pests. DNA polymorphisms that distinguish three historically important grain sorghum genotypes, BTx623, BTx642 and Tx7000, were characterized by genome sequencing, genotyping by sequencing, genetic mapping, and pedigree-based haplotype analysis. The distribution and density of DNA polymorphisms in the sequenced genomes varied widely, in part because the lines were derived through breeding and selection from diverse Kafir, Durra, and Caudatum race accessions. Genomic DNA spanning dw1 (SBI-09 and dw3 (SBI-07 had identical haplotypes due to selection for reduced height. Lower SNP density in genes located in pericentromeric regions compared with genes located in euchromatic regions is consistent with background selection in these regions of low recombination. SNP density was higher in euchromatic DNA and varied >100-fold in contiguous intervals that spanned up to 300 Kbp. The localized variation in DNA polymorphism density occurred throughout euchromatic regions where recombination is elevated, however, polymorphism density was not correlated with gene density or DNA methylation. Overall, sorghum chromosomes contain distal euchromatic regions characterized by extensive, localized variation in DNA polymorphism density, and large pericentromeric regions of low gene density, diversity, and recombination.

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

International Nuclear Information System (INIS)

Miller, William H.; Cotton, Stephen J.

2016-01-01

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix.

Science.gov (United States)

Miller, William H; Cotton, Stephen J

2016-08-28

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory-e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states-and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix

Energy Technology Data Exchange (ETDEWEB)

Miller, William H., E-mail: millerwh@berkeley.edu; Cotton, Stephen J., E-mail: StephenJCotton47@gmail.com [Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

2016-08-28

It is pointed out that the classical phase space distribution in action-angle (a-a) variables obtained from a Wigner function depends on how the calculation is carried out: if one computes the standard Wigner function in Cartesian variables (p, x), and then replaces p and x by their expressions in terms of a-a variables, one obtains a different result than if the Wigner function is computed directly in terms of the a-a variables. Furthermore, the latter procedure gives a result more consistent with classical and semiclassical theory—e.g., by incorporating the Bohr-Sommerfeld quantization condition (quantum states defined by integer values of the action variable) as well as the Heisenberg correspondence principle for matrix elements of an operator between such states—and has also been shown to be more accurate when applied to electronically non-adiabatic applications as implemented within the recently developed symmetrical quasi-classical (SQC) Meyer-Miller (MM) approach. Moreover, use of the Wigner function (obtained directly) in a-a variables shows how our standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC/MM methodology) to obtain the diagonal elements.

Small-Scale Density Variations in the Lunar Crust Revealed by GRAIL

Science.gov (United States)

Jansen, J. C.; Andrews-Hanna, J. C.; Li, Y.; Lucey, P. G.; Taylor, G. J.; Goossens, S.; Lemoine, F. G.; Mazarico, E.; Head, J. W., III; Milbury, C.;

Empirical model for the electron density peak height disturbance in response to solar wind conditions

Science.gov (United States)

Blanch, E.; Altadill, D.

2009-04-01

Geomagnetic storms disturb the quiet behaviour of the ionosphere, its electron density and the electron density peak height, hmF2. Many works have been done to predict the variations of the electron density but few efforts have been dedicated to predict the variations the hmF2 under disturbed helio-geomagnetic conditions. We present the results of the analyses of the F2 layer peak height disturbances occurred during intense geomagnetic storms for one solar cycle. The results systematically show a significant peak height increase about 2 hours after the beginning of the main phase of the geomagnetic storm, independently of both the local time position of the station at the onset of the storm and the intensity of the storm. An additional uplift is observed in the post sunset sector. The duration of the uplift and the height increase are dependent of the intensity of the geomagnetic storm, the season and the local time position of the station at the onset of the storm. An empirical model has been developed to predict the electron density peak height disturbances in response to solar wind conditions and local time which can be used for nowcasting and forecasting the hmF2 disturbances for the middle latitude ionosphere. This being an important output for EURIPOS project operational purposes.

Low density, variation in sintered density and high nitrogen in uranium dioxide

International Nuclear Information System (INIS)

Balakrishna, Palanki; Murty, B.N.; Anuradha, M.; Nageshwara Rao, P.; Jayaraj, R.N.; Ganguly, C.

2000-01-01

Low sintered density and density variation in sintered UO 2 were found to have been caused by non uniformity in the granule feed characteristics to the compacting press. The nitrogen impurity content of sintered UO 2 was found to be sintering furnace related and associated with low sintered density pellets. The problems of low density, variation in sintered density and high nitrogen could be solved by the replacement of the prevailing four punch precompaction by a single punch process; by the introduction of a vibro-sieve for the separation of fine particles from the press feed granules; by innovation in the powder feed shoe design for simultaneous and uniform dispensing of powder in all the die holes; by increasing the final compaction pressure and by modifying the gas flows and preheat temperature in the sintering furnace. (author)

Investigation of the spatial generalization of Kato's theorem by a variational density-functional approach

International Nuclear Information System (INIS)

Csavinszky, P.

1990-01-01

In a recent work, March has considered the quantum-mechanical system of an arbitrary number of closed electronic shells around an atomic nucleus of charge Z a e. March has assumed that the shells are filled by noninteracting electrons, moving in the bare Coulomb potential energy of V(r) = -Z a e 2 /r. In this framework, the basic quantity is the total electron (number) density ρ(r), built by summing the (number) density ρ n (r) of the nth closed electronic shell over the principal quantum number n. March has shown that Kato's theorem, (∂ρ(r)/∂r) r=0 = -(2Z a /a 0 )ρ (r = 0), with a 0 = ℎ 2 /me 2 , is amenable to a spatially dependent generalization that can be expressed by ∂ρ(r)/∂r = -(2Z a /a 0 )ρ s (r), where ρ s (r) is the s-state contribution from the n closed electronic shells to ρ(r). The present work investigates the spatially dependent generalization of Kato's theorem for the Ne atom by making use of a variational density-functional approach and adopting several expressions for the kinetic-energy functional of the electrons. The intriguing question of identifying the best kinetic-energy functional is raised and discussed

Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

DEFF Research Database (Denmark)

Johnsen, Kristinn; Yngvason, Jakob

1996-01-01

We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

A large-scale R-matrix calculation for electron-impact excitation of the Ne2 +, O-like ion

OpenAIRE

McLaughlin , B M; Lee , Teck-Ghee; Ludlow , J A; Landi , E; Loch , S D; Pindzola , M S; Ballance , C P

2011-01-01

Abstract The five J? levels within a np2 or np4 ground state complex provide an excellent testing ground for the comparison of theoretical line ratios with astrophysically observed values, in addition to providing valuable electron temperature and density diagnostics. The low temperature nature of the line ratios ensure that the theoretically derived values are sensitive to the underlying atomic structure and electron-impact excitation rates. Previous R- matrix calculations for the O-like ...

Matrix elements of the relativistic electron-transition operators

International Nuclear Information System (INIS)

Rudzikas, Z.B.; Slepcov, A.A.; Kickin, I.S.

1976-01-01

The formulas, which enable us to calculate the electric and magnetic multipole transition probabilities in relativistic approximation under various gauge conditions of the electromagnetic potential, are presented. The numerical values of the coefficients of the one-electron reduced matrix elements of the relativistic operators of the electric and magnetic dipole transitions between the configurations K 0 n 2 l 2 j 2 α 0 J 0 j 2 J--K 0 n 1 l 1 j 1 α 0 'J 0 'j 1 J', where K 0 represents any electronic configuration, having the quantum number of the total angular momentum 0 less than or equal to J 0 less than or equal to 8 (the step is 1 / 2 ), and 1 / 2 less than or equal to j 2 , j 1 less than or equal to 7 / 2 , are given

Design of Electronic Medical Record User Interfaces: A Matrix-Based Method for Improving Usability

Directory of Open Access Journals (Sweden)

Kushtrim Kuqi

2013-01-01

Full Text Available This study examines a new approach of using the Design Structure Matrix (DSM modeling technique to improve the design of Electronic Medical Record (EMR user interfaces. The usability of an EMR medication dosage calculator used for placing orders in an academic hospital setting was investigated. The proposed method captures and analyzes the interactions between user interface elements of the EMR system and groups elements based on information exchange, spatial adjacency, and similarity to improve screen density and time-on-task. Medication dose adjustment task time was recorded for the existing and new designs using a cognitive simulation model that predicts user performance. We estimate that the design improvement could reduce time-on-task by saving an average of 21 hours of hospital physicians’ time over the course of a month. The study suggests that the application of DSM can improve the usability of an EMR user interface.

Combination of the ionic-to-atomic line intensity ratios from two test elements for the diagnostic of plasma temperature and electron number density in Inductively Coupled Plasma Atomic Emission Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Tognoni, E. [Istituto per i Processi Chimico-Fisici, Area della Ricerca del Consiglio Nazionale delle Ricerche Via Moruzzi 1, 56124 Pisa (Italy)], E-mail: tognoni@ipcf.cnr.it; Hidalgo, M.; Canals, A. [Departamento de Quimica Analitica, Nutricion y Bromatologia. Universidad de Alicante. Apdo. 99, 03080, Alicante (Spain); Cristoforetti, G.; Legnaioli, S.; Salvetti, A.; Palleschi, V. [Istituto per i Processi Chimico-Fisici, Area della Ricerca del Consiglio Nazionale delle Ricerche Via Moruzzi 1, 56124 Pisa (Italy)

2007-05-15

In Inductively Coupled Plasma-Atomic Emission Spectroscopy (ICP-AES) spectrochemical analysis, the MgII(280.270 nm)/MgI(285.213 nm) ionic to atomic line intensity ratio is commonly used as a monitor of the robustness of operating conditions. This approach is based on the univocal relationship existing between intensity ratio and plasma temperature, for a pure argon atmospheric ICP in thermodynamic equilibrium. In a multi-elemental plasma in the lower temperature range, the measurement of the intensity ratio may not be sufficient to characterize temperature and electron density. In such a range, the correct relationship between intensity ratio and plasma temperature can be calculated only when the complete plasma composition is known. We propose the combination of the line intensity ratios of two test elements (double ratio) as an effective diagnostic tool for a multi-elemental low temperature LTE plasma of unknown composition. In particular, the variation of the double ratio allows us discriminating changes in the plasma temperature from changes in the electron density. Thus, the effects on plasma excitation and ionization possibly caused by introduction of different samples and matrices in non-robust conditions can be more accurately interpreted. The method is illustrated by the measurement of plasma temperature and electron density in a specific analytic case.

Electrically tunable spin polarization in silicene: A multi-terminal spin density matrix approach

International Nuclear Information System (INIS)

Chen, Son-Hsien

2016-01-01

Recent realized silicene field-effect transistor yields promising electronic applications. Using a multi-terminal spin density matrix approach, this paper presents an analysis of the spin polarizations in a silicene structure of the spin field-effect transistor by considering the intertwined intrinsic and Rashba spin–orbit couplings, gate voltage, Zeeman splitting, as well as disorder. Coexistence of the stagger potential and intrinsic spin–orbit coupling results in spin precession, making any in-plane polarization directions reachable by the gate voltage; specifically, the intrinsic coupling allows one to electrically adjust the in-plane components of the polarizations, while the Rashba coupling to adjust the out-of-plan polarizations. Larger electrically tunable ranges of in-plan polarizations are found in oppositely gated silicene than in the uniformly gated silicene. Polarizations in different phases behave distinguishably in weak disorder regime, while independent of the phases, stronger disorder leads to a saturation value. - Highlights: • Density matrix with spin rotations enables multi-terminal arbitrary spin injections. • Gate-voltage tunable in-plane polarizations require intrinsic SO coupling. • Gate-voltage tunable out-of-plane polarizations require Rashba SO coupling. • Oppositely gated silicene yields a large tunable range of in-plan polarizations. • Polarizations in different phases behave distinguishably only in weak disorder.

Discrimination Method of the Volatiles from Fresh Mushrooms by an Electronic Nose Using a Trapping System and Statistical Standardization to Reduce Sensor Value Variation

Directory of Open Access Journals (Sweden)

Kouki Fujioka

2013-11-01

Full Text Available Electronic noses have the benefit of obtaining smell information in a simple and objective manner, therefore, many applications have been developed for broad analysis areas such as food, drinks, cosmetics, medicine, and agriculture. However, measurement values from electronic noses have a tendency to vary under humidity or alcohol exposure conditions, since several types of sensors in the devices are affected by such variables. Consequently, we show three techniques for reducing the variation of sensor values: (1 using a trapping system to reduce the infering components; (2 performing statistical standardization (calculation of z-score; and (3 selecting suitable sensors. With these techniques, we discriminated the volatiles of four types of fresh mushrooms: golden needle (Flammulina velutipes, white mushroom (Agaricus bisporus, shiitake (Lentinus edodes, and eryngii (Pleurotus eryngii among six fresh mushrooms (hen of the woods (Grifola frondosa, shimeji (Hypsizygus marmoreus plus the above mushrooms. Additionally, we succeeded in discrimination of white mushroom, only comparing with artificial mushroom flavors, such as champignon flavor and truffle flavor. In conclusion, our techniques will expand the options to reduce variations in sensor values.

How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics.

Science.gov (United States)

Nguyen, Triet S; Nanguneri, Ravindra; Parkhill, John

2015-04-07

It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a remarkable equation of motion which shows that in order to reach equilibrium properly, rates of electron transitions depend on the density matrix. Even though the bath drives the electrons towards a Boltzmann distribution, hole blocking factors in our equation of motion cause the electronic populations to relax to a Fermi-Dirac distribution. These factors are an old concept, but we show how they can be derived with a combination of time-dependent perturbation theory and the extended normal ordering of Mukherjee and Kutzelnigg for a general electronic state. The resulting non-equilibrium kinetic equations generalize the usual Redfield theory to many-electron systems, while ensuring that the orbital occupations remain between zero and one. In numerical applications of our equations, we show that relaxation rates of molecules are not constant because of the blocking effect. Other applications to model atomic chains are also presented which highlight the importance of treating both dephasing and relaxation. Finally, we show how the bath localizes the electron density matrix.

How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics

International Nuclear Information System (INIS)

Nguyen, Triet S.; Nanguneri, Ravindra; Parkhill, John

2015-01-01

It is important that any dynamics method approaches the correct population distribution at long times. In this paper, we derive a one-body reduced density matrix dynamics for electrons in energetic contact with a bath. We obtain a remarkable equation of motion which shows that in order to reach equilibrium properly, rates of electron transitions depend on the density matrix. Even though the bath drives the electrons towards a Boltzmann distribution, hole blocking factors in our equation of motion cause the electronic populations to relax to a Fermi-Dirac distribution. These factors are an old concept, but we show how they can be derived with a combination of time-dependent perturbation theory and the extended normal ordering of Mukherjee and Kutzelnigg for a general electronic state. The resulting non-equilibrium kinetic equations generalize the usual Redfield theory to many-electron systems, while ensuring that the orbital occupations remain between zero and one. In numerical applications of our equations, we show that relaxation rates of molecules are not constant because of the blocking effect. Other applications to model atomic chains are also presented which highlight the importance of treating both dephasing and relaxation. Finally, we show how the bath localizes the electron density matrix

Experiments on melting in classical and quantum two dimensional electron systems

International Nuclear Information System (INIS)

Williams, F.I.B.

1991-01-01

''Two dimensional electron system'' (2DES) here refers to electrons whose dynamics is free in 2 dimensions but blocked in the third. Experiments have been performed in two limiting situations: the classical, low density, limit realised by electrons deposited on a liquid helium surface and the quantum, high density, limit realised by electrons at an interface between two epitaxially matched semiconductors. In the classical system, where T Q c so that the thermodynamic state is determined by the competition between the temperature and the Coulomb interaction, melting is induced either by raising the temperature at constant density or by lowering the density at finite temperature. In the quantum system, it is not possible to lower the density below about 100n W without the Coulomb interaction losing out to the random field representing the extrinsic disorder imposed by the semiconductor host. Instead one has to induce crystallisation with the help of the Lorentz force, by applying a perpendicular magnetic field B [2] . As the quantum magnetic length l c = (Planck constant c/eB) 1/2 is reduced with respect to the interelectronic spacing a, expressed by the filling factor ν 2l c 2 /a 2 , the system exhibits the quantum Hall effect (QHE), first for integer then for fractional values of ν. The fractional quantum Hall effect (FQHE) is a result of Coulomb induced correlation in the quantum liquid, but as ν is decreased still further the correlations are expected to take on long-range crystal-like periodicity accompanied by elastic shear rigidity. Such a state can nonetheless be destroyed by the disordering effect of temperature, giving rise to a phase boundary in a (T, B) plane. The aim of experiment is first to determine the phase diagram and then to help elucidate the mechanism of the melting. (author)

Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

International Nuclear Information System (INIS)

Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

1983-01-01

The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)

Experimental Electron Density Distribution in Two Cocrystals of Betaines with p-Hydroxybenzoic Acid

Directory of Open Access Journals (Sweden)

Agata Owczarzak

2018-03-01

Full Text Available Experimental determination of electron density distribution in crystals by means of high-resolution X-ray diffraction allows, among others, for studying the details of intra- and inter-molecular interactions. In case of co-crystals, this method may help in finding the conditions of creating such species. The results of such analysis for two co-crystals containing betaines, namely trigonelline (TRG: nicotinic acid N-methylbetaine, IUPAC name: 1-methylpyridinium-3-carboxylate and N-methylpiperidine betaine (MPB: 1-methylpiperidinium-1-yl-carboxylate with p-hydroxybenzoic acid (HBA are reported. TRG-HBA crystallizes as a hydrate. For both of the co-crystals, high-quality diffraction data were collected up to sinθ/λ = 1.13 Å−1. Hansen-Coppens multipolar model was then applied for modelling the electron density distribution and Atoms-In-Molecules approach was used for detailed analysis of interactions in crystals. A number of intermolecular interactions was identified, ranging from strong O-H···O hydrogen bonds through C-H···O to C-H···π and π···π interactions. Correlations between the geometrical characteristics of the contacts and the features of their critical points were analyzed in detail. Atomic charges show that in zwitterionic species there are regions of opposite charges, rather than charges that are localized on certain atoms. In case of MPB-HBA, a significant charge transfer between the components of co-crystal (0.5 e was found, as opposed to TRG-HBA, where all of the components are almost neutral.

Dynamics of the spatial electron density distribution of EUV-induced plasmas

Science.gov (United States)

van der Horst, R. M.; Beckers, J.; Osorio, E. A.; Banine, V. Y.

2015-11-01

We studied the temporal evolution of the electron density distribution in a low pressure pulsed plasma induced by high energy extreme ultraviolet (EUV) photons using microwave cavity resonance spectroscopy (MCRS). In principle, MCRS only provides space averaged information about the electron density. However, we demonstrate here the possibility to obtain spatial information by combining multiple resonant modes. It is shown that EUV-induced plasmas, albeit being a rather exotic plasma, can be explained by known plasma physical laws and processes. Two stages of plasma behaviour are observed: first the electron density distribution contracts, after which it expands. It is shown that the contraction is due to cooling of the electrons. The moment when the density distribution starts to expand is related to the inertia of the ions. After tens of microseconds, the electrons reached the wall of the cavity. The speed of this expansion is dependent on the gas pressure and can be divided into two regimes. It is shown that the acoustic dominated regime the expansion speed is independent of the gas pressure and that in the diffusion dominated regime the expansion depends reciprocal on the gas pressure.

Dynamics of the spatial electron density distribution of EUV-induced plasmas

International Nuclear Information System (INIS)

Van der Horst, R M; Beckers, J; Banine, V Y; Osorio, E A

2015-01-01

We studied the temporal evolution of the electron density distribution in a low pressure pulsed plasma induced by high energy extreme ultraviolet (EUV) photons using microwave cavity resonance spectroscopy (MCRS). In principle, MCRS only provides space averaged information about the electron density. However, we demonstrate here the possibility to obtain spatial information by combining multiple resonant modes. It is shown that EUV-induced plasmas, albeit being a rather exotic plasma, can be explained by known plasma physical laws and processes. Two stages of plasma behaviour are observed: first the electron density distribution contracts, after which it expands. It is shown that the contraction is due to cooling of the electrons. The moment when the density distribution starts to expand is related to the inertia of the ions. After tens of microseconds, the electrons reached the wall of the cavity. The speed of this expansion is dependent on the gas pressure and can be divided into two regimes. It is shown that the acoustic dominated regime the expansion speed is independent of the gas pressure and that in the diffusion dominated regime the expansion depends reciprocal on the gas pressure. (fast track communication)

Investigation of bulk electron densities for dose calculations on cone-beam CT images

International Nuclear Information System (INIS)

Lambert, J.; Parker, J.; Gupta, S.; Hatton, J.; Tang, C.; Capp, A.; Denham, J.W.; Wright, P.

2010-01-01

Full text: If cone-beam CT images are to be used for dose calculations, then the images must be able to provide accurate electron density information. Twelve patients underwent twice weekly cone-beam CT scans in addition to the planning CT scan. A standardised 5-field treatment plan was applied to 169 of the CBCT images. Doses were calculated using the original electron density values in the CBCT and with bulk electron densities applied. Bone was assigned a density of 288 HU, and all other tissue was assigned to be water equivalent (0 HU). The doses were compared to the dose calculated on the original planning CT image. Using the original HU values in the cone-beam images, the average dose del i vered by the plans from all 12 patients was I. I % lower than the intended 200 cOy delivered on the original CT plans (standard devia tion 0.7%, maximum difference -2.93%). When bulk electron densities were applied to the cone-beam images, the average dose was 0.3% lower than the original CT plans (standard deviation 0.8%, maximum difference -2.22%). Compared to using the original HU values, applying bulk electron densities to the CBCT images improved the dose calculations by almost I %. Some variation due to natural changes in anatomy should be expected. The application of bulk elec tron densities to cone beam CT images has the potential to improve the accuracy of dose calculations due to inaccurate H U values. Acknowledgements This work was partially funded by Cancer Council NSW Grant Number RG 07-06.

Correlated kinetic energy density functional of ground states of harmonically confined two-electron atoms for arbitrary interparticle interaction

International Nuclear Information System (INIS)

Amovilli, C; March, N H

2012-01-01

Utilizing the earlier work of Holas et al (2003 Phys. Lett. A 310 451) and the more recent contribution of Akbari et al (2009 Phys. Rev. A 80 032509), we construct an integral equation for the relative motion (RM) contribution t RM (r) to the correlated kinetic energy density for modelling two-electron atoms with harmonic confinement but arbitrary interparticle interaction. It is stressed that t RM = t RM [f(G)], where f(G) is the atomic scattering factor: the Fourier transform of the density ρ(r). As a simple illustrative example of this functional relation for the correlated kinetic energy density, the harmonic Moshinsky case is investigated, the scattering factor then having a Gaussian form. (paper)

Solar corona electron density distribution

International Nuclear Information System (INIS)

Esposito, P.B.; Edenhofer, P.; Lueneburg, E.

1980-01-01

Three and one-half months of single-frequency (f= 0 2.2 x 10 9 Hz) time delay data (earth-to-spacecraft and return signal travel time) were acquired from the Helios 2 spacecraft around the time of its solar occupation (May 16, 1976). Following the determination of the spacecraft trajectory the excess time delay due to the integrated effect of free electrons along the signal's ray path could be separated and modeled. An average solar corona, equatorial, electron density profile, during solar minimum, was deduced from time delay measurements acquired within 5--60 solar radii (R/sub S/) of the sun. As a point of reference, at 10 R/sub S/ from the sun we find an average electron density of 4500 el cm -3 . However, there appears to be an asymmtry in the electron density as the ray path moved from the west (preoccultation) to east (post-occulation) solar limb. This may be related to the fact that during entry into occulation the heliographic latitude of the ray path (at closes approach to the sun) was about 6 0 , whereas during exit it became -7 0 . The Helios electron density model is compared with similar models deduced from a variety of different experimental techniques. Within 5--20 R/sub S/ of the sun the models separate according to solar minimum or maximum conditions; however, anomalies are evident

Electron density values of various human tissues: in vitro Compton scatter measurements and calculated ranges

International Nuclear Information System (INIS)

Shrimpton, P.C.

1981-01-01

Accurate direct measurements of electron density have been performed on specimens from 10 different tissue types of the human body, representing the major organs, using a Compton scatter technique. As a supplement to these experimental values, calculations have been carried out to determine the electron densities expected for these tissue types. The densities observed are in good agreement with the broad ranges deduced from the basic data previously published. The results of both the in vitro sample measurements and the approximate calculations indicate that the electron density of most normal healthy soft tissue can be expected to fall within the fairly restricted range of +- 5% around 3.4 X 10 23 electrons per cm 3 . The obvious exception to this generalisation is the result for lung tissue, which falls considerably below this range owing to the high air content inherent in its construction. In view of such an overall limited variation with little difference between tissues, it would appear that electron density alone is likely to be a rather poor clinical parameter for tissue analysis, with high accuracy and precision being essential in any in vivo Compton measurements for imaging or diagnosis on specific organs. (author)

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.

Science.gov (United States)

Bultinck, Patrick; Van Neck, Dimitri; Acke, Guillaume; Ayers, Paul W

2012-02-21

The Fukui function is considered as the diagonal element of the Fukui matrix in position space, where the Fukui matrix is the derivative of the one particle density matrix (1DM) with respect to the number of electrons. Diagonalization of the Fukui matrix, expressed in an orthogonal orbital basis, explains why regions in space with negative Fukui functions exist. Using a test set of molecules, electron correlation is found to have a remarkable effect on the eigenvalues of the Fukui matrix. The Fukui matrices at the independent electron model level are mathematically proven to always have an eigenvalue equal to exactly unity while the rest of the eigenvalues possibly differ from zero but sum to zero. The loss of idempotency of the 1DM at correlated levels of theory causes the loss of these properties. The influence of electron correlation is examined in detail and the frontier molecular orbital concept is extended to correlated levels of theory by defining it as the eigenvector of the Fukui matrix with the largest eigenvalue. The effect of degeneracy on the Fukui matrix is examined in detail, revealing that this is another way by which the unity eigenvalue and perfect pairing of eigenvalues can disappear.

Landscape attributes as drivers of the geographical variation in density of Sapajus nigritus Kerr, 1792, a primate endemic to the Atlantic Forest

Science.gov (United States)

Hendges, Carla D.; Melo, Geruza L.; Gonçalves, Alberto S.; Cerezer, Felipe O.; Cáceres, Nilton C.

2017-10-01

Neotropical primates are among the most well studied forest mammals concerning their population densities. However, few studies have evaluated the factors that influence the spatial variation in the population density of primates, which limits the possibility of inferences towards this animal group, especially at the landscape-level. Here, we compiled density data of Sapajus nigritus from 21 forest patches of the Brazilian Atlantic Forest. We tested the effects of climatic variables (temperature, precipitation), landscape attributes (number of patches, mean inter-patch isolation distance, matrix modification index) and patch size on the population density using linear models and the Akaike information criterion. Our findings showed that the density of S. nigritus is influenced by landscape attributes, particularly by fragmentation and matrix modification. Overall, moderately fragmented landscapes and those surrounded by matrices with intermediate indexes of temporal modification (i.e., crop plantations, forestry) are related to high densities of this species. These results support the assumptions that ecologically flexible species respond positively to forest fragmentation. However, the non-linear relationship between S. nigritus density and number of patches suggests that even the species that are most tolerant to forest cover changes seem to respond positively only at an intermediate level of habitat fragmentation, being dependent of both a moderate degree of forest cover and a high quality matrix. The results we found here can be a common response to fragmentation for those forest dweller species that are able to use the matrix as complementary foraging sites.

Multistate electron transfer dynamics in the condensed phase: Exact calculations from the reduced hierarchy equations of motion approach

International Nuclear Information System (INIS)

Tanaka, Midori; Tanimura, Yoshitaka

2010-01-01

Multiple displaced oscillators coupled to an Ohmic heat bath are used to describe electron transfer (ET) in a dissipative environment. By performing a canonical transformation, the model is reduced to a multilevel system coupled to a heat bath with the Brownian spectral distribution. A reduced hierarchy equations of motion approach is introduced for numerically rigorous simulation of the dynamics of the three-level system with various oscillator configurations, for different nonadiabatic coupling strengths and damping rates, and at different temperatures. The time evolution of the reduced density matrix elements illustrates the interplay of coherences between the electronic and vibrational states. The ET reaction rates, defined as a flux-flux correlation function, are calculated using the linear response of the system to an external perturbation as a function of activation energy. The results exhibit an asymmetric inverted parabolic profile in a small activation regime due to the presence of the intermediate state between the reactant and product states and a slowly decaying profile in a large activation energy regime, which arises from the quantum coherent transitions.

Effects of matrix elasticity and cell density on human mesenchymal stem cells differentiation.

Science.gov (United States)

Xue, Ruyue; Li, Julie Yi-Shuan; Yeh, Yiting; Yang, Li; Chien, Shu

2013-09-01

Human mesenchymal stem cells (hMSCs) can differentiate into various cell types, including osteogenic and chondrogenic cells. The matrix elasticity and cell seeding density are important factors in hMSCs differentiation. We cultured hMSCs at different seeding densities on polyacrylamide hydrogels with different stiffness corresponding to Young's moduli of 1.6 ± 0.3 and 40 ± 3.6 kPa. The promotion of osteogenic marker expression by hard gel is overridden by a high seeding density. Cell seeding density, however, did not influence the chondrogenic marker expressions induced by soft gel. These findings suggest that interplays between cell-matrix and cell-cell interactions contribute to hMSCs differentiation. The promotion of osteogenic differentiation on hard matrix was shown to be mediated through the Ras pathway. Inhibition of Ras (RasN17) significantly decreased ERK, Smad1/5/8 and AKT activation, and osteogenic markers expression. However, constitutively active Ras (RasV12) had little effect on osteogenic marker expression, suggesting that the Ras pathways are necessary but not sufficient for osteogenesis. Taken together, our results indicate that matrix elasticity and cell density are important microenvironmental cues driving hMSCs proliferation and differentiation. Copyright © 2013 Orthopaedic Research Society.

Electron and Negative Ion Densities in C2F6 and CHF3 Containing Inductively Coupled Discharges

International Nuclear Information System (INIS)

HEBNER, GREGORY A.; MILLER, PAUL A.

1999-01-01

Electron and negative ion densities have been measured in inductively coupled discharges containing C 2 F 6 and CHF 3 . Line integrated electron density was determined using a microwave interferometer, negative ion densities were inferred using laser photodetachment spectroscopy, and electron temperature was determined using a Langmuir probe. For the range of induction powers, pressures and bias power investigated, the electron density peaked at 9 x 10 12 cm -2 (line-integrated) or approximately 9 x 10 11 cm -3 . The negative ion density peaked at approximately 1.3 x 10 11 cm -3 . A maximum in the negative ion density as a function of induction coil power was observed. The maximum is attributed to a power dependent change in the density of one or more of the potential negative ion precursor species since the electron temperature did not depend strongly on power. The variation of photodetachment with laser wavelength indicated that the dominant negative ion was F - . Measurement of the decay of the negative ion density in the afterglow of a pulse modulated discharge was used to determine the ion-ion recombination rate for CF 4 , C 2 F 6 and CHF 3 discharges

Correlated Electrons in Reduced Dimensions

Energy Technology Data Exchange (ETDEWEB)

Bonesteel, Nicholas E [Florida State Univ., Tallahassee, FL (United States)

2015-01-31

This report summarizes the work accomplished under the support of US DOE grant # DE-FG02-97ER45639, "Correlated Electrons in Reduced Dimensions." The underlying hypothesis of the research supported by this grant has been that studying the unique behavior of correlated electrons in reduced dimensions can lead to new ways of understanding how matter can order and how it can potentially be used. The systems under study have included i) fractional quantum Hall matter, which is realized when electrons are confined to two-dimensions and placed in a strong magnetic field at low temperature, ii) one-dimensional chains of spins and exotic quasiparticle excitations of topologically ordered matter, and iii) electrons confined in effectively ``zero-dimensional" semiconductor quantum dots.

Rocket measurements of electron density irregularities during MAC/SINE

Science.gov (United States)

Ulwick, J. C.

1989-01-01

Four Super Arcas rockets were launched at the Andoya Rocket Range, Norway, as part of the MAC/SINE campaign to measure electron density irregularities with high spatial resolution in the cold summer polar mesosphere. They were launched as part of two salvos: the turbulent/gravity wave salvo (3 rockets) and the EISCAT/SOUSY radar salvo (one rocket). In both salvos meteorological rockets, measuring temperature and winds, were also launched and the SOUSY radar, located near the launch site, measured mesospheric turbulence. Electron density irregularities and strong gradients were measured by the rocket probes in the region of most intense backscatter observed by the radar. The electron density profiles (8 to 4 on ascent and 4 on descent) show very different characteristics in the peak scattering region and show marked spatial and temporal variability. These data are intercompared and discussed.

Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

KAUST Repository

Bučinský , Luká š; Kucková , Lenka; Malček, Michal; Koží šek, Jozef; Biskupič, Stanislav; Jayatilaka, Dylan; Bü chel, Gabriel E.; Arion, Vladimir B.

2014-01-01

The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

KAUST Repository

Bučinský, Lukáš

2014-06-01

The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

Energy spectrum of two-dimensional tight-binding electrons in a spatially varying magnetic field

International Nuclear Information System (INIS)

Oh, G.Y.; Lee, M.H.

1996-01-01

The electronic energy spectrum of a two-dimensional lattice in a spatially varying magnetic field is studied within the framework of the tight-binding model by using the scheme of the transfer matrix. It is found that, in comparison with the case of a uniform magnetic field, the energy spectrum exhibits more complicated behavior; band broadening (or gap closing) and band splitting (or gap opening) occur depending on characteristic parameters of the lattice. The origin of these phenomena lies in the existence of direct touching and indirect overlapping between neighboring subbands. Dependence of direct touching and indirect overlapping, and thus the electronic band structure together with the density of states, on characteristic parameters of the lattice is elucidated in detail. copyright 1996 The American Physical Society

Collagen Matrix Density Drives the Metabolic Shift in Breast Cancer Cells

Directory of Open Access Journals (Sweden)

Brett A. Morris

2016-11-01

Full Text Available Increased breast density attributed to collagen I deposition is associated with a 4–6 fold increased risk of developing breast cancer. Here, we assessed cellular metabolic reprogramming of mammary carcinoma cells in response to increased collagen matrix density using an in vitro 3D model. Our initial observations demonstrated changes in functional metabolism in both normal mammary epithelial cells and mammary carcinoma cells in response to changes in matrix density. Further, mammary carcinoma cells grown in high density collagen matrices displayed decreased oxygen consumption and glucose metabolism via the tricarboxylic acid (TCA cycle compared to cells cultured in low density matrices. Despite decreased glucose entry into the TCA cycle, levels of glucose uptake, cell viability, and ROS were not different between high and low density matrices. Interestingly, under high density conditions the contribution of glutamine as a fuel source to drive the TCA cycle was significantly enhanced. These alterations in functional metabolism mirrored significant changes in the expression of metabolic genes involved in glycolysis, oxidative phosphorylation, and the serine synthesis pathway. This study highlights the broad importance of the collagen microenvironment to cellular expression profiles, and shows that changes in density of the collagen microenvironment can modulate metabolic shifts of cancer cells.

Electron density interferometry measurement in laser-matter interaction

International Nuclear Information System (INIS)

Popovics-Chenais, C.

1981-05-01

This work is concerned with the laser-interferometry measurement of the electronic density in the corona and the conduction zone external part. Particularly, it is aimed at showing up density gradients and at their space-time localization. The first chapter recalls the density profile influence on the absorption principal mechanisms and the laser energy transport. In chapter two, the numerical and analytical hydrodynamic models describing the density profile are analysed. The influence on the density profile of the ponderomotive force associated to high oscillating electric fields is studied, together with the limited thermal conduction and suprathermal electron population. The mechanism action, in our measurement conditions, is numerically simulated. Calculations are made with experimental parameters. The measurement interaction conditions, together with the diagnostic method by high resolution laser interferometry are detailed. The results are analysed with the help of numerical simulation which is the experiment modeling. An overview of the mechanisms shown up by interferometric measurements and their correlation with other diagnostics is the conclusion of this work [fr

Studies of improved electron confinement in low density L-mode National Spherical Torus Experiment discharges

International Nuclear Information System (INIS)

Stutman, D.; Finkenthal, M.; Tritz, K.; Redi, M. H.; Kaye, S. M.; Bell, M. G.; Bell, R. E.; LeBlanc, B. P.; Hill, K. W.; Medley, S. S.; Menard, J. E.; Rewoldt, G.; Wang, W. X.; Synakowski, E. J.; Levinton, F.; Kubota, S.; Bourdelle, C.; Dorland, W.; The NSTX Team

2006-01-01

Electron transport is rapid in most National Spherical Torus Experiment, M. Ono et al., Nucl. Fusion 40, 557 (2000) beam heated plasmas. A regime of improved electron confinement is nevertheless observed in low density L-mode (''low-confinement'') discharges heated by early beam injection. Experiments were performed in this regime to study the role of the current profile on thermal transport. Variations in the magnetic shear profile were produced by changing the current ramp rate and onset of neutral beam heating. An increased electron temperature gradient and local minimum in the electron thermal diffusivity were observed at early times in plasmas with the fastest current ramp and earliest beam injection. In addition, an increased ion temperature gradient associated with a region of reduced ion transport is observed at slightly larger radii. Ultrasoft x-ray measurements of double-tearing magnetohydrodynamic activity, together with current diffusion calculations, point to the existence of negative magnetic shear in the core of these plasmas. Discharges with slower current ramp and delayed beam onset, which are estimated to have more monotonic q-profiles, do not exhibit regions of reduced transport. The results are discussed in the light of the initial linear microstability assessment of these plasmas, which suggests that the growth rate of all instabilities, including microtearing modes, can be reduced by negative or low magnetic shear in the temperature gradient region. Several puzzles arising from the present experiments are also highlighted

Variation of the Plasma Density in a Glow Discharge Upon the Application of A High Voltage

International Nuclear Information System (INIS)

Akman, S.

2004-01-01

It is emphasized and demonstrated that, during the formation of an ion-matrix sheath in a glow discharge upon the application of a high voltage pulse, the existing neutral plasma density should change as well. An explicit and practical expression for the neutral plasma density in terms of the gas pressure, secondary electron emission coefficient and the applied voltage is derived, so that the consequent sheath behavior can be formulated correctly. The theoretical result is compared with the data of an experiment, particularly designed and performed to test its validity, and found to be in good agreement with the latter

Statistical Analysis of the Figure of Merit of a Two-Level Thermoelectric System: A Random Matrix Approach

KAUST Repository

Abbout, Adel; Ouerdane, Henni; Goupil, Christophe

2016-01-01

Using the tools of random matrix theory we develop a statistical analysis of the transport properties of thermoelectric low-dimensional systems made of two electron reservoirs set at different temperatures and chemical potentials, and connected through a low-density-of-states two-level quantum dot that acts as a conducting chaotic cavity. Our exact treatment of the chaotic behavior in such devices lies on the scattering matrix formalism and yields analytical expressions for the joint probability distribution functions of the Seebeck coefficient and the transmission profile, as well as the marginal distributions, at arbitrary Fermi energy. The scattering matrices belong to circular ensembles which we sample to numerically compute the transmission function, the Seebeck coefficient, and their relationship. The exact transport coefficients probability distributions are found to be highly non-Gaussian for small numbers of conduction modes, and the analytical and numerical results are in excellent agreement. The system performance is also studied, and we find that the optimum performance is obtained for half-transparent quantum dots; further, this optimum may be enhanced for systems with few conduction modes.

Statistical Analysis of the Figure of Merit of a Two-Level Thermoelectric System: A Random Matrix Approach

KAUST Repository

Abbout, Adel

2016-08-05

Using the tools of random matrix theory we develop a statistical analysis of the transport properties of thermoelectric low-dimensional systems made of two electron reservoirs set at different temperatures and chemical potentials, and connected through a low-density-of-states two-level quantum dot that acts as a conducting chaotic cavity. Our exact treatment of the chaotic behavior in such devices lies on the scattering matrix formalism and yields analytical expressions for the joint probability distribution functions of the Seebeck coefficient and the transmission profile, as well as the marginal distributions, at arbitrary Fermi energy. The scattering matrices belong to circular ensembles which we sample to numerically compute the transmission function, the Seebeck coefficient, and their relationship. The exact transport coefficients probability distributions are found to be highly non-Gaussian for small numbers of conduction modes, and the analytical and numerical results are in excellent agreement. The system performance is also studied, and we find that the optimum performance is obtained for half-transparent quantum dots; further, this optimum may be enhanced for systems with few conduction modes.

Study of density jump in helicon-wave induced H2 plasma

International Nuclear Information System (INIS)

Jiang Fan; Cheng Xinlu; Xiong Zhenwei; Wu Weidong; Wang Yuying; Gao Yingxue; Dai Yang

2012-01-01

Hydrogen plasmas electron density and electron energy distribution function EEDF were studied with Langmuir probe. Two jumps were observed in the variation of the electron density with the radio frequency power. The relative intensity ratio of hydrogen plasmas spectrum line H α , H β and H γ validated this phenomenon. Two density jumps illuminated the transition of discharge mode,which labeled as capacitive, inductive and helicon-wave mode. In this work, the density jumps are explained from two sides, one is the interaction between electrons and hydrogen molecules, the other is Nagoya type III (N-type) antenna-plasma coupling. With the increase of radiofrequency power, the interaction between electron and hydrogen molecule has been enhanced which causes the electron density jumps. The antenna couples well to plasmas when transverse field E y is maximum, and the wave vector of k z locates at π/l a or 3π/l a , corresponding to the first and second density jump. (authors)

Electron acoustic solitary waves in unmagnetized two electron population dense plasmas

International Nuclear Information System (INIS)

Mahmood, S.; Masood, W.

2008-01-01

The electron acoustic solitary waves are studied in unmagnetized two population electron quantum plasmas. The quantum hydrodynamic model is employed with the Sagdeev potential approach to describe the arbitrary amplitude electron acoustic waves in a two electron population dense Fermi plasma. It is found that hot electron density hump structures are formed in the subsonic region in such type of quantum plasmas. The wave amplitude as well as the width of the soliton are increased with the increase of percentage presence of cold (thinly populated) electrons in a multicomponent quantum plasma. It is found that an increase in quantum diffraction parameter broadens the nonlinear structure. Furthermore, the amplitude of the nonlinear electron acoustic wave is found to increase with the decrease in Mach number. The numerical results are also presented to understand the formation of solitons in two electron population Fermi plasmas.

Local-scaling density-functional method: Intraorbit and interorbit density optimizations

International Nuclear Information System (INIS)

Koga, T.; Yamamoto, Y.; Ludena, E.V.

1991-01-01

The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level

Effect of disorder on the density of states of a two-dimensional electron gas under magnetic field

International Nuclear Information System (INIS)

Bonifacie, S.; Meziani, Y.M.; Chaubet, C.; Jouault, B.; Raymond, A.

2004-01-01

We have calculated the density of states (DOS) of a two-dimensional electron gas in a perpendicular magnetic field, using a multiple scattering method, in the ultraquantum limit. We have considered doped and disordered 2D systems. The results of the scattering method are compared with direct simulations of disordered samples. Using the DOS, we have studied the metal-insulator transition and the magnetic freeze-out including a comparison with experimental results

A Comparative Study of Collagen Matrix Density Effect on Endothelial Sprout Formation Using Experimental and Computational Approaches.

Science.gov (United States)

Shamloo, Amir; Mohammadaliha, Negar; Heilshorn, Sarah C; Bauer, Amy L

2016-04-01

A thorough understanding of determining factors in angiogenesis is a necessary step to control the development of new blood vessels. Extracellular matrix density is known to have a significant influence on cellular behaviors and consequently can regulate vessel formation. The utilization of experimental platforms in combination with numerical models can be a powerful method to explore the mechanisms of new capillary sprout formation. In this study, using an integrative method, the interplay between the matrix density and angiogenesis was investigated. Owing the fact that the extracellular matrix density is a global parameter that can affect other parameters such as pore size, stiffness, cell-matrix adhesion and cross-linking, deeper understanding of the most important biomechanical or biochemical properties of the ECM causing changes in sprout morphogenesis is crucial. Here, we implemented both computational and experimental methods to analyze the mechanisms responsible for the influence of ECM density on the sprout formation that is difficult to be investigated comprehensively using each of these single methods. For this purpose, we first utilized an innovative approach to quantify the correspondence of the simulated collagen fibril density to the collagen density in the experimental part. Comparing the results of the experimental study and computational model led to some considerable achievements. First, we verified the results of the computational model using the experimental results. Then, we reported parameters such as the ratio of proliferating cells to migrating cells that was difficult to obtain from experimental study. Finally, this integrative system led to gain an understanding of the possible mechanisms responsible for the effect of ECM density on angiogenesis. The results showed that stable and long sprouts were observed at an intermediate collagen matrix density of 1.2 and 1.9 mg/ml due to a balance between the number of migrating and proliferating

Electronic structure in Bi2Sr2CaCu2O8 studied by two dimensional angular correlation of positron annihilation radiations

International Nuclear Information System (INIS)

Kondo, H.; Kubota, T.; Nakashima, N.; Tanigawa, S.; Minami, F.; Takekawa, S.

1992-01-01

Electronic structure in one of high-Tc-sperconducting materials, Bi 2 Sr 2 CaCu 2 O 8 , was studied by two dimensional angular correlation of positron annihilation radiations (2D-ACAR). The measurements were performed for Bi 2 Sr 2 CaCu 2 O 8 at room temperature and 24K; in the normal and superconducting states. The three dimensional electron momentum density ρ(p) has been reconstructed by using the image reconstruction technique based on a direct Fourier transportation. The reconstructed electron momentum density ρ(p) has been reduced into the reduced electron momentum density n(k) by using the LCW folding procedure. They are compared with that for Cu and Si. The difference in the density distributions between both states was observed. This may be attributed to the smearing by the reduced thermal momenta of positrons. But there is a possibility that the difference is due to the phase transition

A study of effective atomic numbers and electron densities of some vitamins for electron, H, He and C ion interactions

Science.gov (United States)

Büyükyıldız, M.

2017-09-01

The radiological properties of some vitamins such as Retinol, Beta-carotene, Riboflavin, Niacin, Niacinamide, Pantothenic acid, Pyridoxine, Pyridoxamine, Pyridoxal, Biotin, Folic acid, Ascorbic acid, Cholecalciferol, Alpha-tocopherol, Gamma-tocopherol, Phylloquinone have been investigated with respect to total electron interaction and some heavy charged particle interaction as means of effective atomic numbers (Z_{eff}) and electron densities (N_{eff}) for the first time. Calculations were performed for total electron interaction and heavy ions such as H, He and C ion interactions in the energy region 10keV-10MeV by using a logarithmic interpolation method. Variations in Z_{eff}'s and N_{eff}'s of given vitamins have been studied according to the energy of electron or heavy charged particles, and significant variations have been observed for all types of interaction in the given energy region. The maximum values of Z_{eff} have been found in the different energy regions for different interactions remarkably and variations in N_{eff} seem approximately to be the same with variation in Z_{eff} for the given vitamins as expected. Z_{eff} values of some vitamins were plotted together and compared with each other for electron, H, He and C interactions and the ratios of Z_{eff}/ have been changed in the range of 0.25-0.36, 0.20-0.36, 0.22-0.35 and 0.20-0.35 for electron, H, He and C interactions, respectively.

Spatial charge motion on an uniform density matrix-general equations in opened and closed circuits

International Nuclear Information System (INIS)

Aguiar Monsanto, S. de.

1983-01-01

The motion of a space charge cloud embedded in a matrix of constant immobile charge density is studied in open as well as in closed circuit. In the first case, open circuit, the solution is almost trivial as compared as the other one in which, after some work, the problem is reduced to an ordinary differential equation. The method of solution is parallel to that employed in the study of monopolar free space charge motion. The voltage and the current produced by a system with no net charge but with unbalanced local charge density were calculated using the general equations derived in the first part of the work. (Author) [pt

Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix; Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP

Energy Technology Data Exchange (ETDEWEB)

Franca, Fernando

1995-12-31

In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.

Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

Science.gov (United States)

Morita, Kazuki; Yasuoka, Kenji

2018-03-01

Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

Directory of Open Access Journals (Sweden)

Kazuki Morita

2018-03-01

Full Text Available Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

Science.gov (United States)

Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic

2010-01-14

We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+).

Carbon nanotube based 3-D matrix for enabling three-dimensional nano-magneto-electronics [corrected].

Directory of Open Access Journals (Sweden)

Jeongmin Hong

Full Text Available This letter describes the use of vertically aligned carbon nanotubes (CNT-based arrays with estimated 2-nm thick cobalt (Co nanoparticles deposited inside individual tubes to unravel the possibility of using the unique templates for ultra-high-density low-energy 3-D nano-magneto-electronic devices. The presence of oriented 2-nm thick Co layers within individual nanotubes in the CNT-based 3-D matrix is confirmed through VSM measurements as well as an energy-dispersive X-ray spectroscopy (EDS.

Influence of carrier density on the electronic cooling channels of bilayer graphene

Science.gov (United States)

Limmer, T.; Houtepen, A. J.; Niggebaum, A.; Tautz, R.; Da Como, E.

2011-09-01

We study the electronic cooling dynamics in a single flake of bilayer graphene by femtosecond transient absorption probing the photon-energy range 0.25-1.3 eV. From the transients, we extract the carrier cooling curves for different initial temperatures and densities of the photoexcited electrons and holes. Two regimes of carrier cooling, dominated by optical and acoustic phonons emission, are clearly identified. For increasing carrier density, the crossover between the two regimes occurs at larger carrier temperatures, since cooling via optical phonons experiences a bottleneck. Acoustic phonons, which are less sensitive to saturation, show an increasing contribution at high density.

The validity of the density scaling method in primary electron transport for photon and electron beams

International Nuclear Information System (INIS)

Woo, M.K.; Cunningham, J.R.

1990-01-01

In the convolution/superposition method of photon beam dose calculations, inhomogeneities are usually handled by using some form of scaling involving the relative electron densities of the inhomogeneities. In this paper the accuracy of density scaling as applied to primary electrons generated in photon interactions is examined. Monte Carlo calculations are compared with density scaling calculations for air and cork slab inhomogeneities. For individual primary photon kernels as well as for photon interactions restricted to a thin layer, the results can differ significantly, by up to 50%, between the two calculations. However, for realistic photon beams where interactions occur throughout the whole irradiated volume, the discrepancies are much less severe. The discrepancies for the kernel calculation are attributed to the scattering characteristics of the electrons and the consequent oversimplified modeling used in the density scaling method. A technique called the kernel integration technique is developed to analyze the general effects of air and cork inhomogeneities. It is shown that the discrepancies become significant only under rather extreme conditions, such as immediately beyond the surface after a large air gap. In electron beams all the primary electrons originate from the surface of the phantom and the errors caused by simple density scaling can be much more significant. Various aspects relating to the accuracy of density scaling for air and cork slab inhomogeneities are discussed

Large-Area High-Performance Flexible Pressure Sensor with Carbon Nanotube Active Matrix for Electronic Skin.

Science.gov (United States)

Nela, Luca; Tang, Jianshi; Cao, Qing; Tulevski, George; Han, Shu-Jen

2018-03-14

Artificial "electronic skin" is of great interest for mimicking the functionality of human skin, such as tactile pressure sensing. Several important performance metrics include mechanical flexibility, operation voltage, sensitivity, and accuracy, as well as response speed. In this Letter, we demonstrate a large-area high-performance flexible pressure sensor built on an active matrix of 16 × 16 carbon nanotube thin-film transistors (CNT TFTs). Made from highly purified solution tubes, the active matrix exhibits superior flexible TFT performance with high mobility and large current density, along with a high device yield of nearly 99% over 4 inch sample area. The fully integrated flexible pressure sensor operates within a small voltage range of 3 V and shows superb performance featuring high spatial resolution of 4 mm, faster response than human skin (<30 ms), and excellent accuracy in sensing complex objects on both flat and curved surfaces. This work may pave the road for future integration of high-performance electronic skin in smart robotics and prosthetic solutions.

The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

Science.gov (United States)

Ferreira, Lizé-Mari; Eaby, Alan; Dillen, Jan

2017-12-15

The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Robust Image Regression Based on the Extended Matrix Variate Power Exponential Distribution of Dependent Noise.

Science.gov (United States)

Luo, Lei; Yang, Jian; Qian, Jianjun; Tai, Ying; Lu, Gui-Fu

2017-09-01

Dealing with partial occlusion or illumination is one of the most challenging problems in image representation and classification. In this problem, the characterization of the representation error plays a crucial role. In most current approaches, the error matrix needs to be stretched into a vector and each element is assumed to be independently corrupted. This ignores the dependence between the elements of error. In this paper, it is assumed that the error image caused by partial occlusion or illumination changes is a random matrix variate and follows the extended matrix variate power exponential distribution. This has the heavy tailed regions and can be used to describe a matrix pattern of l×m dimensional observations that are not independent. This paper reveals the essence of the proposed distribution: it actually alleviates the correlations between pixels in an error matrix E and makes E approximately Gaussian. On the basis of this distribution, we derive a Schatten p -norm-based matrix regression model with L q regularization. Alternating direction method of multipliers is applied to solve this model. To get a closed-form solution in each step of the algorithm, two singular value function thresholding operators are introduced. In addition, the extended Schatten p -norm is utilized to characterize the distance between the test samples and classes in the design of the classifier. Extensive experimental results for image reconstruction and classification with structural noise demonstrate that the proposed algorithm works much more robustly than some existing regression-based methods.

Density-dependent electron scattering in photoexcited GaAs

DEFF Research Database (Denmark)

Mics, Zoltán; D'’Angio, Andrea; Jensen, Søren A.

2013-01-01

—In a series of systematic optical pump - terahertz probe experiments we study the density-dependent electron scattering rate in photoexcited GaAs in a large range of carrier densities. The electron scattering time decreases by as much as a factor of 4, from 320 to 60 fs, as the electron density...

Covariance and correlation estimation in electron-density maps.

Science.gov (United States)

Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo; Moliterni, Anna; Rizzi, Rosanna

2012-03-01

Quite recently two papers have been published [Giacovazzo & Mazzone (2011). Acta Cryst. A67, 210-218; Giacovazzo et al. (2011). Acta Cryst. A67, 368-382] which calculate the variance in any point of an electron-density map at any stage of the phasing process. The main aim of the papers was to associate a standard deviation to each pixel of the map, in order to obtain a better estimate of the map reliability. This paper deals with the covariance estimate between points of an electron-density map in any space group, centrosymmetric or non-centrosymmetric, no matter the correlation between the model and target structures. The aim is as follows: to verify if the electron density in one point of the map is amplified or depressed as an effect of the electron density in one or more other points of the map. High values of the covariances are usually connected with undesired features of the map. The phases are the primitive random variables of our probabilistic model; the covariance changes with the quality of the model and therefore with the quality of the phases. The conclusive formulas show that the covariance is also influenced by the Patterson map. Uncertainty on measurements may influence the covariance, particularly in the final stages of the structure refinement; a general formula is obtained taking into account both phase and measurement uncertainty, valid at any stage of the crystal structure solution.

Effect of density of state on isotope effect exponent of two-band superconductors

International Nuclear Information System (INIS)

Udomsamuthirun, P.; Kumvongsa, C.; Burakorn, A.; Changkanarth, P.; Yoksan, S.

2005-01-01

The exact formula of T c 's equation and the isotope effect exponent of two-band s-wave superconductors in weak-coupling limit are derived by considering the influence of two kinds of density of state: constant and van Hove singularity. The paring interaction in each band consisted of two parts: the electron-phonon interaction and non-electron-phonon interaction are included in our model. We find that the interband interaction of electron-phonon show more effect on isotope exponent than the intraband interaction and the isotope effect exponent with constant density of state can fit to experimental data, MgB 2 and high-T c superconductor, better than van Hove singularity density of state

Convergent j-matrix calculation of electron-helium resonances

International Nuclear Information System (INIS)

Konovalov, D.A.; McCarthy, I.E.

1994-12-01

Resonance structures in n=2 and n=3 electron-helium excitation cross sections are calculated using the J-matrix method. The number of close-coupled helium bound and continuum states is taken to convergence, e.g. about 100 channels are coupled for each total spin and angular momentum. It is found that the present J-matrix results are in good shape agreement with recent 29-state R-matrix calculations. However the J-matrix absolute cross sections are slightly lower due to the influence of continuum channels included in the present method. Experiment and theory agree on the positions of n=2 and n=3 resonances. 22 refs., 1 tab.; 3 figs

Nuclear level density variation with angular momentum induced shape transition

International Nuclear Information System (INIS)

Aggarwal, Mamta

2016-01-01

Variation of Nuclear level density (NLD) with the excitation energy and angular momentum in particular has been a topic of interest in the recent past and there have been continuous efforts in this direction on the theoretical and experimental fronts but a conclusive trend in the variation of nuclear level density parameter with angular momentum has not been achieved so far. A comprehensive investigation of N=68 isotones around the compound nucleus 119 Sb from neutron rich 112 Ru (Z=44) to neutron deficient 127 Pr (Z= 59) nuclei is presented to understand the angular momentum induced variations in inverse level density parameter and the possible influence of deformation and structural transitions on the variations on NLd

Hierarchical spatial segregation of two Mediterranean vole species: the role of patch-network structure and matrix composition.

Science.gov (United States)

Pita, Ricardo; Lambin, Xavier; Mira, António; Beja, Pedro

2016-09-01

According to ecological theory, the coexistence of competitors in patchy environments may be facilitated by hierarchical spatial segregation along axes of environmental variation, but empirical evidence is limited. Cabrera and water voles show a metapopulation-like structure in Mediterranean farmland, where they are known to segregate along space, habitat, and time axes within habitat patches. Here, we assess whether segregation also occurs among and within landscapes, and how this is influenced by patch-network and matrix composition. We surveyed 75 landscapes, each covering 78 ha, where we mapped all habitat patches potentially suitable for Cabrera and water voles, and the area effectively occupied by each species (extent of occupancy). The relatively large water vole tended to be the sole occupant of landscapes with high habitat amount but relatively low patch density (i.e., with a few large patches), and with a predominantly agricultural matrix, whereas landscapes with high patch density (i.e., many small patches) and low agricultural cover, tended to be occupied exclusively by the small Cabrera vole. The two species tended to co-occur in landscapes with intermediate patch-network and matrix characteristics, though their extents of occurrence were negatively correlated after controlling for environmental effects. In combination with our previous studies on the Cabrera-water vole system, these findings illustrated empirically the occurrence of hierarchical spatial segregation, ranging from within-patches to among-landscapes. Overall, our study suggests that recognizing the hierarchical nature of spatial segregation patterns and their major environmental drivers should enhance our understanding of species coexistence in patchy environments.

Potential Formation in Front of an Electron Emitting Electrode in a Two-Electron Temperature Plasma

International Nuclear Information System (INIS)

Gyergyek, T.; Cercek, M.; Erzen, D.

2003-01-01

Plasma potential formation in the pre-sheath region of a floating electron emitting electrode (collector) is studied theoretically in a two-electron-temperature plasma using a static kinetic plasma-sheath model. Dependence of the collector floating potential, the plasma potential in the pre-sheath region, and the critical emission coefficient on the hot electron density and temperature is calculated. It is found that for high hot to cool electron temperature ratio a double layer like solutions exist in a certain range of hot to cool electron densities

THE ELECTRON DENSITY IN EXPLOSIVE TRANSITION REGION EVENTS OBSERVED BY IRIS

Energy Technology Data Exchange (ETDEWEB)

Doschek, G. A.; Warren, H. P. [Space Science Division, Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, DC 20375 (United States); Young, P. R. [College of Science, George Mason University, 4400 University Drive, Fairfax, VA 22030 (United States)

2016-11-20

We discuss the intensity ratio of the O iv line at 1401.16 Å to the Si iv line at 1402.77 Å in Interface Region Imaging Spectrograph ( IRIS ) spectra. This intensity ratio is important if it can be used to measure high electron densities that cannot be measured using line intensity ratios of two different O iv lines from the multiplet within the IRIS wavelength range. Our discussion is in terms of considerably earlier observations made from the Skylab manned space station and other spectrometers on orbiting spacecraft. The earlier data on the O iv and Si iv ratio and other intersystem line ratios not available to IRIS are complementary to IRIS data. In this paper, we adopt a simple interpretation based on electron density. We adopt a set of assumptions and calculate the electron density as a function of velocity in the Si iv line profiles of two explosive events. At zero velocity the densities are about 2–3 × 10{sup 11} cm{sup -3}, and near 200 km s{sup -1} outflow speed the densities are about 10{sup 12} cm{sup -3}. The densities increase with outflow speed up to about 150 km s{sup -1} after which they level off. Because of the difference in the temperature of formation of the two lines and other possible effects such as non-ionization equilibrium, these density measurements do not have the precision that would be available if there were some additional lines near the formation temperature of O iv.

Polypropylene/Polyaniline Nanofiber/Reduced Graphene Oxide Nanocomposite with Enhanced Electrical, Dielectric, and Ferroelectric Properties for a High Energy Density Capacitor.

Science.gov (United States)

Cho, Sunghun; Kim, Minkyu; Lee, Jun Seop; Jang, Jyongsik

2015-10-14

This work demonstrates a ternary nanocomposite system, composed of polypropylene (PP), redoped PANI (r-PANI) nanofibers, and reduced graphene oxides (RGOs), for use in a high energy density capacitor. r-PANI nanofibers were fabricated by the combination methods of chemical oxidation polymerization and secondary doping processes, resulting in higher conductivity (σ≈156 S cm(-1)) than that of the primarily doped PANI nanofibers (σ≈16 S cm(-1)). RGO sheets with high electron mobility and thermal stability can enhance the conductivity of r-PANI/RGO (σ≈220 S cm(-1)) and thermal stability of PP matrix. These findings could be extended to combine the advantages of r-PANI nanofibers and RGO sheets for developing an efficient means of preparing PP/r-PANI/RGO nanocomposite. When the r-PANI/RGO cofillers (10 vol %) were added to PP matrix, the resulting PP/r-PANI/RGO nanocomposite exhibited high dielectric constant (ε'≈51.8) with small dielectric loss (ε″≈9.3×10(-3)). Furthermore, the PP/r-PANI/RGO nanocomposite was used for an energy-harvesting device, which demonstrated high energy density (Ue≈12.6 J cm(-3)) and breakdown strength (E≈5.86×10(3) kV cm(-1)).

CO2 laser interferometer for temporally and spatially resolved electron density measurements

Science.gov (United States)

Brannon, P. J.; Gerber, R. A.; Gerardo, J. B.

1982-09-01

A 10.6-μm Mach-Zehnder interferometer has been constructed to make temporally and spatially resolved measurements of electron densities in plasmas. The device uses a pyroelectric vidicon camera and video memory to record and display the two-dimensional fringe pattern and a Pockels cell to limit the pulse width of the 10.6-μm radiation. A temporal resolution of 14 ns has been demonstrated. The relative sensitivity of the device for electron density measurements is 2×1015 cm-2 (the line integral of the line-of-sight length and electron density), which corresponds to 0.1 fringe shift.

CO2 laser interferometer for temporally and spatially resolved electron density measurements

International Nuclear Information System (INIS)

Brannon, P.J.; Gerber, R.A.; Gerardo, J.B.

1982-01-01

A 10.6-μm Mach--Zehnder interferometer has been constructed to make temporally and spatially resolved measurements of electron densities in plasmas. The device uses a pyroelectric vidicon camera and video memory to record and display the two-dimensional fringe pattern and a Pockels cell to limit the pulse width of the 10.6-μm radiation. A temporal resolution of 14 ns has been demonstrated. The relative sensitivity of the device for electron density measurements is 2 x 10 15 cm -2 (the line integral of the line-of-sight length and electron density), which corresponds to 0.1 fringe shift

Matrix-variational method: an efficient approach to bound state eigenproblems

International Nuclear Information System (INIS)

Gerck, E.; d'Oliveira, A.B.

1978-11-01

A new matrix-variational method for solving the radial Schroedinger equation is described. It consists in obtaining an adjustable matrix formulation for the boundary value differential equation, using a set of three functions that obey the boundary conditions. These functions are linearly combined at every three adjacents points to fit the true unknown eigenfunction by a variational technique. With the use of a new class of central differences, the exponential differences, tridiagonal or bidiagonal matrices are obtained. In the bidiagonal case, closed form expressions for the eigenvalues are given for the Coulomb, harmonic, linear, square-root and logarithmic potentials. The values obtained are within 0.1% of the true numerical value. The eigenfunction can be calculated using the eigenvectors to reconstruct the linear combination of the set functions [pt

Global quantum discord and matrix product density operators

Science.gov (United States)

Huang, Hai-Lin; Cheng, Hong-Guang; Guo, Xiao; Zhang, Duo; Wu, Yuyin; Xu, Jian; Sun, Zhao-Yu

2018-06-01

In a previous study, we have proposed a procedure to study global quantum discord in 1D chains whose ground states are described by matrix product states [Z.-Y. Sun et al., Ann. Phys. 359, 115 (2015)]. In this paper, we show that with a very simple generalization, the procedure can be used to investigate quantum mixed states described by matrix product density operators, such as quantum chains at finite temperatures and 1D subchains in high-dimensional lattices. As an example, we study the global discord in the ground state of a 2D transverse-field Ising lattice, and pay our attention to the scaling behavior of global discord in 1D sub-chains of the lattice. We find that, for any strength of the magnetic field, global discord always shows a linear scaling behavior as the increase of the length of the sub-chains. In addition, global discord and the so-called "discord density" can be used to indicate the quantum phase transition in the model. Furthermore, based upon our numerical results, we make some reliable predictions about the scaling of global discord defined on the n × n sub-squares in the lattice.

X-ray electron charge density distribution in silicon

International Nuclear Information System (INIS)

Pietsch, U.

1986-01-01

During the last two years new highly accurate X-ray structure amplitudes for silicon have been published. Also the scattering phases of some 'forbidden' reflections have been determined using the X-ray three-beam case. This allows the construction of most precise valence and difference electron density plots and the comparison with those calculated on the basis of the Aldret-Hart X-ray pendelloesung data or theoretically. The density plots are discussed in details of both, the bond and the atomic site. The contributions of various Fourier components and the influence of different temperature factors on the difference density are studied. (author)

Computational Search for Two-Dimensional MX2 Semiconductors with Possible High Electron Mobility at Room Temperature

Directory of Open Access Journals (Sweden)

Zhishuo Huang

2016-08-01

Full Text Available Neither of the two typical two-dimensional materials, graphene and single layer MoS 2 , are good enough for developing semiconductor logical devices. We calculated the electron mobility of 14 two-dimensional semiconductors with composition of MX 2 , where M (=Mo, W, Sn, Hf, Zr and Pt are transition metals, and Xs are S, Se and Te. We approximated the electron phonon scattering matrix by deformation potentials, within which long wave longitudinal acoustical and optical phonon scatterings were included. Piezoelectric scattering in the compounds without inversion symmetry is also taken into account. We found that out of the 14 compounds, WS 2 , PtS 2 and PtSe 2 are promising for logical devices regarding the possible high electron mobility and finite band gap. Especially, the phonon limited electron mobility in PtSe 2 reaches about 4000 cm 2 ·V - 1 ·s - 1 at room temperature, which is the highest among the compounds with an indirect bandgap of about 1.25 eV under the local density approximation. Our results can be the first guide for experiments to synthesize better two-dimensional materials for future semiconductor devices.

Electron density and plasma dynamics of a colliding plasma experiment

Energy Technology Data Exchange (ETDEWEB)

Wiechula, J., E-mail: wiechula@physik.uni-frankfurt.de; Schönlein, A.; Iberler, M.; Hock, C.; Manegold, T.; Bohlender, B.; Jacoby, J. [Plasma Physics Group, Institute of Applied Physics, Goethe University, 60438 Frankfurt am Main (Germany)

2016-07-15

We present experimental results of two head-on colliding plasma sheaths accelerated by pulsed-power-driven coaxial plasma accelerators. The measurements have been performed in a small vacuum chamber with a neutral-gas prefill of ArH{sub 2} at gas pressures between 17 Pa and 400 Pa and load voltages between 4 kV and 9 kV. As the plasma sheaths collide, the electron density is significantly increased. The electron density reaches maximum values of ≈8 ⋅ 10{sup 15} cm{sup −3} for a single accelerated plasma and a maximum value of ≈2.6 ⋅ 10{sup 16} cm{sup −3} for the plasma collision. Overall a raise of the plasma density by a factor of 1.3 to 3.8 has been achieved. A scaling behavior has been derived from the values of the electron density which shows a disproportionately high increase of the electron density of the collisional case for higher applied voltages in comparison to a single accelerated plasma. Sequences of the plasma collision have been taken, using a fast framing camera to study the plasma dynamics. These sequences indicate a maximum collision velocity of 34 km/s.

Three-dimensional analytical model for the spatial variation of the foreshock electron distribution function: Systematics and comparisons with ISEE observations

International Nuclear Information System (INIS)

Fitzenreiter, R.J.; Scudder, J.D.; Klimas, A.J.

1990-01-01

A model of the gyrophase-averaged electron distribution in the Earth's foreshock consistent with boundary conditions at the bow shock and in the solar wind has been constructed according to the reversible guiding center characteristics and compared with ISEE electron and wave observations. This model demonstrates (1) that the basic features and morphology of beams in the observed and reduced distributions F(υ parallel ) are determined almost exclusively by the solar wind electrons mirrored at the shock's magnetic ramp and are relatively insensitive to the leakage fluxes from the magnetosheath, (2) that the wave particle modifications have been detected by contrasting the reversible model with the direct observations, (3) that the nonmonotonic reduced distributions F(υ parallel ) are rarely the result of a nonmonotonic energy spectra but are rather the result of the transverse velocity space integration necessary to produce F(υ parallel ) from the directly observed electron distribution function f(v), (4) that the time scale for beam resupply to F(υ parallel ) from the dc spatial gradients of the self-consistent reversible distribution function can have a factor of 100 variation across the foreshock, being shortest within a few degrees of the magnetic tangent surface, (5) that the beams predicted by the model have strongly varying and correlated variations of mean energy, thermal spread, and number density with angular departure from the magnetic tangent with the coldest, most tenuous, and lowest mean energy beams suggested to be present deep behind the magnetic tangent (≅5 degree-10 degree), and (6) that the lowest-energy beams have low contrast to the background solar wind distributing and although difficult to detect have beam density and temperature parameters compatible with ω pe growth of electrostatic waves

Self-consistent RPA and the time-dependent density matrix approach