WorldWideScience

Sample records for poisson equations self-consistently

  1. KdV Equation with Self-consistent Sources in Non-uniform Media

    International Nuclear Information System (INIS)

    Hao Honghai; Zhang Dajun; Wang Guangsheng

    2009-01-01

    Two non-isospectral KdV equations with self-consistent sources are derived. Gauge transformation between the first non-isospectral KdV equation with self-consistent sources (corresponding to λ t = -2aλ) and its isospectral counterpart is given, from which exact solutions for the first non-isospectral KdV equation with self-consistent sources is easily listed. Besides, the soliton solutions for the two equations are obtained by means of Hirota's method and Wronskian technique, respectively. Meanwhile, the dynamical properties for these solutions are investigated. (general)

  2. Self-consistent solution of the Schwinger-Dyson equations for the nucleon and meson propagators

    International Nuclear Information System (INIS)

    Bracco, M.S.; Eiras, A.

    1995-01-01

    The Schwinger-Dyson equations for the nucleon and meson propagators are solved self-consistently in an approximation that goes beyond the Hartree-Fock approximation. The traditional approach consists in solving the nucleon Schwinger-Dyson equation with bare meson propagators and bare meson-nucleon vertices; the corrections to the meson propagators are calculated using the bare nucleon propagator and bare nucleon-meson vertices. It is known that such an approximation scheme produces Schwinger-Dyson equations for the nucleon and the meson propagators are solved self-consistently including vertex corrections. The interplay of self-consistency and vertex corrections on the ghosts problem are investigated. It is found that the self-consistency does not affect significantly the spectral properties of the propagators. (author)

  3. Self-consistent solution of the Schwinger-Dyson equation for the nucleon and meson propagators

    International Nuclear Information System (INIS)

    Bracco, M.E.; Eiras, A.; Krein, G.; Wilets, L.

    1995-01-01

    The Schwinger-Dyson equations for the nucleon and meson propagators are solved self-consistently in an approximation that goes beyond the Hartree-Fock approximation. The traditional approach consists in solving the nucleon Schwinger-Dyson equation with bare meson propagators and bare meson-nucleon vertices; the corrections to the meson propagators are calculated using the bare nucleon propagator and bare nucleon-meson vertices. It is known that such an approximation sc heme produces the appearance of ghost poles in the propagators. In this paper the coupled system of Schwinger-Dyson equations for the nucleon and the meson propagators are solved self-consistently including vertex corrections. The interplay of self-consistency and vertex corrections on the ghosts problem is investigated. It is found that the self-consistency does not affect significantly the spectral properties of the propagators. In particular, it does not affect the appearance of the ghost poles in the propagators. (author)

  4. Spontaneous symmetry breaking and self-consistent equations for the free-energy

    International Nuclear Information System (INIS)

    Lovesey, S.W.

    1980-03-01

    A variational procedure for the free-energy is used to derive self-consistent equations that allow for spontaneous symmetry breaking. For an N-component phi 4 -model the equations are identical to those obtained by summing all loops to order 1/N. (author)

  5. Conservation laws and self-consistent sources for a super-CKdV equation hierarchy

    Science.gov (United States)

    Li, Li

    2011-03-01

    From the super-matrix Lie algebras, we consider a super-extension of the CKdV equation hierarchy in the present Letter, and propose the super-CKdV hierarchy with self-consistent sources. Furthermore, we establish the infinitely many conservation laws for the integrable super-CKdV hierarchy.

  6. Conservation laws and self-consistent sources for a super-CKdV equation hierarchy

    International Nuclear Information System (INIS)

    Li Li

    2011-01-01

    From the super-matrix Lie algebras, we consider a super-extension of the CKdV equation hierarchy in the present Letter, and propose the super-CKdV hierarchy with self-consistent sources. Furthermore, we establish the infinitely many conservation laws for the integrable super-CKdV hierarchy.

  7. Conservation laws and self-consistent sources for a super-CKdV equation hierarchy

    Energy Technology Data Exchange (ETDEWEB)

    Li Li, E-mail: li07099@163.co [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)

    2011-03-14

    From the super-matrix Lie algebras, we consider a super-extension of the CKdV equation hierarchy in the present Letter, and propose the super-CKdV hierarchy with self-consistent sources. Furthermore, we establish the infinitely many conservation laws for the integrable super-CKdV hierarchy.

  8. Equilibrium properties of polymers from the Langevin equation: Gaussian self-consistent approach

    International Nuclear Information System (INIS)

    Timoshenko, E.G.; Dawson, K.A.

    1995-01-01

    We investigate here the dynamics of polymers at equilibrium by means of a self-consistent approximation that can be applied to arbitrary Hamiltonians. In particular we show that for the case of two-and three-body excluded volume effects, and the Oseen hydrodynamic interaction, the Gaussian self-consistent approach can recapture what we believe to be the essential features across the collapse transition. This method is based on the approximation of the complete Langevin equation by a Gaussian stochastic ensemble obeying a linear equation of motion with some unknown effective potential ΔV q (t) and friction. Self-consistency equations for this potential are derived and studied in a variety of regimes across the collapse transition. Here we have calculated the friction ζ q scaling behavior. The results of a simple power counting analysis of the equations, applicable for sufficiently large polymers, confirm the expected law ζ q ∝N ν q 1-ν , and give exponent values ν=3/5 for the Flory coil, ν=1/2 for so-called θ point, and ν=1/3 for the collapsed globule phase. Further applications of the method for various experimental observables of interest, e.g., the dynamic structure factor of light scattering, are presented, and again simple applications are discussed

  9. Self-consistent geodesic equation and quantum tunneling from charged AdS black holes

    Science.gov (United States)

    Deng, Gao-Ming

    2017-12-01

    Some urgent shortcomings in previous derivations of geodesic equations are remedied in this paper. In contrast to the unnatural and awkward treatment in previous works, here we derive the geodesic equations of massive and massless particles in a unified and self- consistent manner. Furthermore, we extend to investigate the Hawking radiation via tunneling from charged black holes in the context of AdS spacetime. Of special interest, the application of the first law of black hole thermodynamics in tunneling integration manifestly simplifies the calculation.

  10. Pathological behavior of the open-shell restricted self-consistent-field equations

    Energy Technology Data Exchange (ETDEWEB)

    Moscardo, F.; Alvarez-Collado, J.R.

    1979-02-01

    The possible solutions of open-shell restricted self-consistent-field equations for a doublet are studied for Li and Na atoms, according to the values of the parameters implied in those equations. A similar behavior, characterized by the presence of several variational solutions is observed in both atoms. Some of these solutions can be assigned to excited configurations. Excitation energies are in good agreement with experimental data. Doublet stability for the solutions obtained has been studied, discussing the saddle-point character present in those solutions associated to excited configurations.

  11. Self-consistence equations for extended Feynman rules in quantum chromodynamics

    International Nuclear Information System (INIS)

    Wielenberg, A.

    2005-01-01

    In this thesis improved solutions for Green's functions are obtained. First the for this thesis essential techniques and concepts of QCD as euclidean field theory are presented. After a discussion of the foundations of the extended approach for the Feynman rules of QCD with a systematic approach for the 4-gluon vertex a modified renormalization scheme for the extended approach is developed. Thereafter the resummation of the Dyson-Schwinger equations (DSE) by the appropriately modified Bethe-Salpeter equation is discussed. Then the leading divergences for the 1-loop graphs of the resummed DSE are determined. Thereafter the equation-of-motion condensate is defined as result of an operator-product expansion. Then the self-consistency equations for the extended approaches are defined and numerically solved. (HSI)

  12. Integrable couplings of C-KdV equations hierarchy with self-consistent sources associated with sl-tilde(4)

    Energy Technology Data Exchange (ETDEWEB)

    Yu Fajun [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)], E-mail: yfajun@163.com; Li Li [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)

    2009-04-20

    We present a kind of integrable couplings of soliton equations hierarchy with self-consistent sources by using of loop algebra sl-tilde(4). As an application, a hierarchy of C-KdV equations with self-consistent sources is derived through loop algebra sl-tilde(2). Furthermore, we construct a new integrable couplings of the C-KdV soliton hierarchy with self-consistent sources by using of the enlarged loop algebra sl-tilde(4)

  13. Self-consistent relativistic Boltzmann-Uehling-Uhlenbeck equation for the Δ distribution function

    International Nuclear Information System (INIS)

    Mao, G.; Li, Z.; Zhuo, Y.

    1996-01-01

    We derive the self-consistent relativistic Boltzmann-Uehling-Uhlenbeck (RBUU) equation for the delta distribution function within the framework which we have done for nucleon close-quote s. In our approach, the Δ isobars are treated in essentially the same way as nucleons. Both mean field and collision terms of Δ close-quote s RBUU equation are derived from the same effective Lagrangian and presented analytically. We calculate the in-medium NΔ elastic and inelastic scattering cross sections up to twice nuclear matter density and the results show that the in-medium cross sections deviate substantially from Cugnon close-quote s parametrization that is commonly used in the transport model. copyright 1996 The American Physical Society

  14. The Poisson equation on Klein surfaces

    Directory of Open Access Journals (Sweden)

    Monica Rosiu

    2016-04-01

    Full Text Available We obtain a formula for the solution of the Poisson equation with Dirichlet boundary condition on a region of a Klein surface. This formula reveals the symmetric character of the solution.

  15. Fast Poisson Solvers for Self-Consistent Beam-Beam and Space-Charge Field Computation in Multiparticle Tracking Simulations

    CERN Document Server

    Florio, Adrien; Pieloni, Tatiana; CERN. Geneva. ATS Department

    2015-01-01

    We present two different approaches to solve the 2-dimensional electrostatic problem with open boundary conditions to be used in fast tracking codes for beam-beam and space charge simulations in high energy accelerators. We compare a fast multipoles method with a hybrid Poisson solver based on the fast Fourier transform and finite differences in polar coordinates. We show that the latter outperforms the first in terms of execution time and precision, allowing for a reduction of the noise in the tracking simulation. Furthermore the new algorithm is shown to scale linearly on parallel architectures with shared memory. We conclude by effectively replacing the HFMM by the new Poisson solver in the COMBI code.

  16. Renormalization of self-consistent Schwinger-Dyson equations at finite temperature

    International Nuclear Information System (INIS)

    Hees, H. van; Knoll, J.

    2002-01-01

    We show that Dyson resummation schemes based on Baym's Φ-derivable approximations can be renormalized with counter term structures solely defined on the vacuum level. First applications to the self-consistent solution of the sunset self-energy in φ 4 -theory are presented. (orig.)

  17. The exact solution of self-consistent equations in the scanning near-field optic microscopy problem

    DEFF Research Database (Denmark)

    Lozovski, Valeri; Bozhevolnyi, Sergey I.

    1999-01-01

    The macroscopic approach that allows one to obtain an exact solution of the self-consistent equation of the Lippmann-Schwinger type is developed. The main idea of our method consist in usage of diagram technque for exact summation of the infinite series corresponding to the iteration procedure fo...

  18. A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.

    Science.gov (United States)

    Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J Andrew

    2015-12-28

    Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson-Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum-Chandler-Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods.

  19. Selective Contrast Adjustment by Poisson Equation

    Directory of Open Access Journals (Sweden)

    Ana-Belen Petro

    2013-09-01

    Full Text Available Poisson Image Editing is a new technique permitting to modify the gradient vector field of an image, and then to recover an image with a gradient approaching this modified gradient field. This amounts to solve a Poisson equation, an operation which can be efficiently performed by Fast Fourier Transform (FFT. This paper describes an algorithm applying this technique, with two different variants. The first variant enhances the contrast by increasing the gradient in the dark regions of the image. This method is well adapted to images with back light or strong shadows, and reveals details in the shadows. The second variant of the same Poisson technique enhances all small gradients in the image, thus also sometimes revealing details and texture.

  20. The exact solution of self-consistent equations in the scanning near-field optic microscopy problem

    DEFF Research Database (Denmark)

    Lozovski, Valeri; Bozhevolnyi, Sergey I.

    1999-01-01

    for solving the self-consistent integral equation. The method developed is applied to calculations of near-field optical images obtained in illumination mode. It is assumed that the system under consideration consists of an object illuminated by the field scattered by a small probe. This assumption allows us...... to consider multiple scattering between a (point-like) probe and an extended object as well as inside the object. The exact solution for the self-consistent field is then obtained in terms of effective susceptibility of the probe-object system. Application of our method to the description of orientation...

  1. Longitudinal motion in high current ion beams: a self-consistent phase space distribution with an envelope equation

    International Nuclear Information System (INIS)

    Neuffer, D.

    1979-03-01

    Many applications of particle acceleration, such as heavy ion fusion, require longitudinal bunching of a high intensity particle beam to extremely high particle currents with correspondingly high space charge forces. This requires a precise analysis of longitudinal motion including stability analysis. Previous papers have treated the longitudinal space charge force as strictly linear, and have not been self-consistent; that is, they have not displayed a phase space distribution consistent with this linear force so that the transport of the phase space distribution could be followed, and departures from linearity could be analyzed. This is unlike the situation for transverse phase space where the Kapchinskij--Vladimirskij (K--V) distribution can be used as the basis of an analysis of transverse motion. In this paper a self-consistent particle distribution in longitudinal phase space is derived which is a solution of the Vlasov equation and an envelope equation for this solution is derived

  2. Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency

    NARCIS (Netherlands)

    Peters, B.; Bolhuis, P.G.; Mullen, R.G.; Shea, J.E.

    2013-01-01

    We propose a method for identifying accurate reaction coordinates among a set of trial coordinates. The method applies to special cases where motion along the reaction coordinate follows a one-dimensional Smoluchowski equation. In these cases the reaction coordinate can predict its own short-time

  3. Self-consistent description of the SHFB equations for 112Sn

    Science.gov (United States)

    Ghafouri, M.; Sadeghi, H.; Torkiha, M.

    2018-03-01

    The Hartree-Fock (HF) method is an excellent approximation of the closed shell magic nuclei. Pair correlation is essential for the description of open shell nuclei and has been derived for even-even, odd-odd and even-odd nuclei. These effects are reported by Hartree-Fock with BCS (HFBCS) or Hartree-Fock-Bogolyubov (HFB). These issues have been investigated, especially in the nuclear charts, and such studies have been compared with the observed information. We compute observations such as total binding energy, charge radius, densities, separation energies, pairing gaps and potential energy surfaces for neutrons and protons, and compare them with experimental data and the result of the spherical codes. In spherical even-even neutron-rich nuclei are considered in the Skyrme-Hartree-Fock-Bogolyubov (SHFB) method with density-dependent pairing interaction. Zero-range density-dependent interactions is used in the pairing channel. We solve SHF or SHFB equations in the spatial coordinates with spherical symmetry for tin isotopes such as 112Sn. The numerical accuracy of solving equations in the coordinate space is much greater than the fundamental extensions, which yields almost precise results.

  4. Dielectric function and plasmons in graphene: A self-consistent-field calculation within a Markovian master equation formalism

    Science.gov (United States)

    Karimi, F.; Davoody, A. H.; Knezevic, I.

    2016-05-01

    We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is calculated by a self-consistent-field approach within a Markovian master-equation formalism (SCF-MMEF) coupled with full-wave electromagnetic equations. The SCF-MMEF accurately accounts for several concurrent scattering mechanisms. The method captures interband electron-hole-pair generation, as well as the interband and intraband electron scattering with phonons and impurities. We employ the SCF-MMEF to calculate the dielectric function, complex conductivity, and loss function for supported graphene. From the loss-function maximum, we obtain plasmon dispersion and propagation length for different substrate types [nonpolar diamondlike carbon (DLC) and polar SiO2 and hBN], impurity densities, carrier densities, and temperatures. Plasmons on the two polar substrates are suppressed below the highest surface phonon energy, while the spectrum is broad on the nonpolar DLC. Plasmon propagation lengths are comparable on polar and nonpolar substrates and are on the order of tens of nanometers, considerably shorter than previously reported. They improve with fewer impurities, at lower temperatures, and at higher carrier densities.

  5. Self-consistent modelling of resonant tunnelling structures

    DEFF Research Database (Denmark)

    Fiig, T.; Jauho, A.P.

    1992-01-01

    We report a comprehensive study of the effects of self-consistency on the I-V-characteristics of resonant tunnelling structures. The calculational method is based on a simultaneous solution of the effective-mass Schrödinger equation and the Poisson equation, and the current is evaluated...

  6. Derivation of relativistic wave equation from the Poisson process

    Indian Academy of Sciences (India)

    Abstract. A Poisson process is one of the fundamental descriptions for relativistic particles: both fermions and bosons. A generalized linear photon wave equation in dispersive and homogeneous medium with dissipation is derived using the formulation of the Poisson process. This formulation provides a possible ...

  7. A high order solver for the unbounded Poisson equation

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

    2013-01-01

    A high order converging Poisson solver is presented, based on the Greenʼs function solution to Poissonʼs equation subject to free-space boundary conditions. The high order convergence is achieved by formulating regularised integration kernels, analogous to a smoothing of the solution field....... The method is extended to directly solve the derivatives of the solution to Poissonʼs equation. In this way differential operators such as the divergence or curl of the solution field can be solved to the same high order convergence without additional computational effort. The method, is applied...... and validated, however not restricted, to the equations of fluid mechanics, and can be used in many applications to solve Poissonʼs equation on a rectangular unbounded domain....

  8. Poisson structure of the equations of ideal multispecies fluid electrodynamics

    International Nuclear Information System (INIS)

    Spencer, R.G.

    1984-01-01

    The equations of the two- (or multi-) fluid model of plasma physics are recast in Hamiltonian form, following general methods of symplectic geometry. The dynamical variables are the fields of physical interest, but are noncanonical, so that the Poisson bracket in the theory is not the standard one. However, it is a skew-symmetric bilinear form which, from the method of derivation, automatically satisfies the Jacobi identity; therefore, this noncanonical structure has all the essential properties of a canonical Poisson bracket

  9. A high order solver for the unbounded Poisson equation

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

    In mesh-free particle methods a high order solution to the unbounded Poisson equation is usually achieved by constructing regularised integration kernels for the Biot-Savart law. Here the singular, point particles are regularised using smoothed particles to obtain an accurate solution with an order...... of convergence consistent with the moments conserved by the applied smoothing function. In the hybrid particle-mesh method of Hockney and Eastwood (HE) the particles are interpolated onto a regular mesh where the unbounded Poisson equation is solved by a discrete non-cyclic convolution of the mesh values...... and the integration kernel. In this work we show an implementation of high order regularised integration kernels in the HE algorithm for the unbounded Poisson equation to formally achieve an arbitrary high order convergence. We further present a quantitative study of the convergence rate to give further insight...

  10. Robust iterative observer for source localization for Poisson equation

    KAUST Repository

    Majeed, Muhammad Usman

    2017-01-05

    Source localization problem for Poisson equation with available noisy boundary data is well known to be highly sensitive to noise. The problem is ill posed and lacks to fulfill Hadamards stability criteria for well posedness. In this work, first a robust iterative observer is presented for boundary estimation problem for Laplace equation, and then this algorithm along with the available noisy boundary data from the Poisson problem is used to localize point sources inside a rectangular domain. The algorithm is inspired from Kalman filter design, however one of the space variables is used as time-like. Numerical implementation along with simulation results is detailed towards the end.

  11. A high order solver for the unbounded Poisson equation

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

    2012-01-01

    This work improves upon Hockney and Eastwood's Fourier-based algorithm for the unbounded Poisson equation to formally achieve arbitrary high order of convergence without any additional computational cost. We assess the methodology on the kinematic relations between the velocity and vorticity fields....

  12. Coefficient Inverse Problem for Poisson's Equation in a Cylinder

    NARCIS (Netherlands)

    Solov'ev, V. V.

    2011-01-01

    The inverse problem of determining the coefficient on the right-hand side of Poisson's equation in a cylindrical domain is considered. The Dirichlet boundary value problem is studied. Two types of additional information (overdetermination) can be specified: (i) the trace of the solution to the

  13. An approach to numerically solving the Poisson equation

    Science.gov (United States)

    Feng, Zhichen; Sheng, Zheng-Mao

    2015-06-01

    We introduce an approach for numerically solving the Poisson equation by using a physical model, which is a way to solve a partial differential equation without the finite difference method. This method is especially useful for obtaining the solutions in very many free-charge neutral systems with open boundary conditions. It can be used for arbitrary geometry and mesh style and is more efficient comparing with the widely-used iterative algorithm with multigrid methods. It is especially suitable for parallel computing. This method can also be applied to numerically solving other partial differential equations whose Green functions exist in analytic expression.

  14. Self-consistent quark bags

    International Nuclear Information System (INIS)

    Rafelski, J.

    1979-01-01

    After an introductory overview of the bag model the author uses the self-consistent solution of the coupled Dirac-meson fields to represent a bound state of strongly ineteracting fermions. In this framework he discusses the vivial approach to classical field equations. After a short description of the used numerical methods the properties of bound states of scalar self-consistent Fields and the solutions of a self-coupled Dirac field are considered. (HSI) [de

  15. Statistical mechanics of stochastic neural networks: Relationship between the self-consistent signal-to-noise analysis, Thouless-Anderson-Palmer equation, and replica symmetric calculation approaches

    Science.gov (United States)

    Shiino, Masatoshi; Yamana, Michiko

    2004-01-01

    We study the statistical mechanical aspects of stochastic analog neural network models for associative memory with correlation type learning. We take three approaches to derive the set of the order parameter equations for investigating statistical properties of retrieval states: the self-consistent signal-to-noise analysis (SCSNA), the Thouless-Anderson-Palmer (TAP) equation, and the replica symmetric calculation. On the basis of the cavity method the SCSNA can be generalized to deal with stochastic networks. We establish the close connection between the TAP equation and the SCSNA to elucidate the relationship between the Onsager reaction term of the TAP equation and the output proportional term of the SCSNA that appear in the expressions for the local fields.

  16. The self-consistent calculation of the edge states in bilayer quantum Hall bar

    International Nuclear Information System (INIS)

    Kavruk, A E; Orzturk, T; Orzturk, A; Atav, U; Yuksel, H

    2011-01-01

    In this study, we present the spatial distributions of the edge channels for each layer in bilayer quantum Hall bar geometry for a wide range of applied magnetic fields. For this purpose, we employ a self-consistent Thomas-Fermi-Poisson approach to obtain the electron density distributions and related screened potential distributions. In order to have a more realistic description of the system we solve three dimensional Poisson equation numerically in each iteration step to obtain self consistency in the Thomas-Fermi-Poisson approach instead of employing a 'frozen gate' approximation.

  17. A modified Poisson-Boltzmann equation applied to protein adsorption.

    Science.gov (United States)

    Gama, Marlon de Souza; Santos, Mirella Simões; Lima, Eduardo Rocha de Almeida; Tavares, Frederico Wanderley; Barreto, Amaro Gomes Barreto

    2018-01-05

    Ion-exchange chromatography has been widely used as a standard process in purification and analysis of protein, based on the electrostatic interaction between the protein and the stationary phase. Through the years, several approaches are used to improve the thermodynamic description of colloidal particle-surface interaction systems, however there are still a lot of gaps specifically when describing the behavior of protein adsorption. Here, we present an improved methodology for predicting the adsorption equilibrium constant by solving the modified Poisson-Boltzmann (PB) equation in bispherical coordinates. By including dispersion interactions between ions and protein, and between ions and surface, the modified PB equation used can describe the Hofmeister effects. We solve the modified Poisson-Boltzmann equation to calculate the protein-surface potential of mean force, treated as spherical colloid-plate system, as a function of process variables. From the potential of mean force, the Henry constants of adsorption, for different proteins and surfaces, are calculated as a function of pH, salt concentration, salt type, and temperature. The obtained Henry constants are compared with experimental data for several isotherms showing excellent agreement. We have also performed a sensitivity analysis to verify the behavior of different kind of salts and the Hofmeister effects. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Team behaviour analysis in sports using the poisson equation

    OpenAIRE

    Direkoglu, Cem; O'Connor, Noel E.

    2012-01-01

    We propose a novel physics-based model for analysing team play- ers’ positions and movements on a sports playing field. The goal is to detect for each frame the region with the highest population of a given team’s players and the region towards which the team is moving as they press for territorial advancement, termed the region of intent. Given the positions of team players from a plan view of the playing field at any given time, we solve a particular Poisson equation to generate a smooth di...

  19. Localization of Point Sources for Poisson Equation using State Observers

    KAUST Repository

    Majeed, Muhammad Usman

    2016-08-09

    A method based On iterative observer design is presented to solve point source localization problem for Poisson equation with riven boundary data. The procedure involves solution of multiple boundary estimation sub problems using the available Dirichlet and Neumann data from different parts of the boundary. A weighted sum of these solution profiles of sub-problems localizes point sources inside the domain. Method to compute these weights is also provided. Numerical results are presented using finite differences in a rectangular domain. (C) 2016, IFAC (International Federation of Automatic Control) Hosting by Elsevier Ltd. All rights reserved.

  20. The Integral Equation Method and the Neumann Problem for the Poisson Equation on NTA Domains

    Czech Academy of Sciences Publication Activity Database

    Medková, Dagmar

    2009-01-01

    Roč. 63, č. 21 (2009), s. 227-247 ISSN 0378-620X Institutional research plan: CEZ:AV0Z10190503 Keywords : Poisson equation * Neumann problem * integral equation method Subject RIV: BA - General Mathematics Impact factor: 0.477, year: 2009

  1. Translationally invariant self-consistent field theories

    International Nuclear Information System (INIS)

    Shakin, C.M.; Weiss, M.S.

    1977-01-01

    We present a self-consistent field theory which is translationally invariant. The equations obtained go over to the usual Hartree-Fock equations in the limit of large particle number. In addition to deriving the dynamic equations for the self-consistent amplitudes we discuss the calculation of form factors and various other observables

  2. Solving (2 + 1)-dimensional sine-Poisson equation by a modified variable separated ordinary differential equation method

    International Nuclear Information System (INIS)

    Ka-Lin, Su; Yuan-Xi, Xie

    2010-01-01

    By introducing a more general auxiliary ordinary differential equation (ODE), a modified variable separated ordinary differential equation method is presented for solving the (2 + 1)-dimensional sine-Poisson equation. As a result, many explicit and exact solutions of the (2 + 1)-dimensional sine-Poisson equation are derived in a simple manner by this technique. (general)

  3. Particular solutions of generalized Euler-Poisson-Darboux equation

    Directory of Open Access Journals (Sweden)

    Rakhila B. Seilkhanova

    2015-01-01

    Full Text Available In this article we consider the generalized Euler-Poisson-Darboux equation $$ {u}_{tt}+\\frac{2\\gamma }{t}{{u}_{t}}={u}_{xx}+{u}_{yy} +\\frac{2\\alpha }{x}{{u}_{x}}+\\frac{2\\beta }{y}{{u}_y},\\quad x>0,\\;y>0,\\;t>0. $$ We construct particular solutions in an explicit form expressed by the Lauricella hypergeometric function of three variables. Properties of each constructed solutions have been investigated in sections of surfaces of the characteristic cone. Precisely, we prove that found solutions have singularity $1/r$ at $r\\to 0$, where ${{r}^2}={{( x-{{x}_0}}^2}+{{( y-{{y}_0}}^2}-{{( t-{{t}_0}}^2}$.

  4. On the FACR( l) algorithm for the discrete Poisson equation

    Science.gov (United States)

    Temperton, Clive

    1980-03-01

    Direct methods for the solution of the discrete Poisson equation over a rectangle are commonly based either on Fourier transforms or on block-cyclic reduction. The relationship between these two approaches is demonstrated explicitly, and used to derive the FACR( l) algorithm in which the Fourier transform approach is combined with l preliminary steps of cyclic reduction. It is shown that the optimum choice of l leads to an algorithm for which the operation count per mesh point is almost independent of the mesh size. Numerical results concerning timing and round-off error are presented for the N × N Dirichlet problem for various values of N and l. Extensions to more general problems, and to implementation on parallel or vector computers are briefly discussed.

  5. Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

    Science.gov (United States)

    Zhu, Ying; Herbert, John M.

    2018-01-01

    The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

  6. Truncated Painlevé expansion: Tanh-traveling wave solutions and reduction of sine-Poisson equation to a quadrature for stationary and nonstationary three-dimensional collisionless cold plasma

    Science.gov (United States)

    Ibrahim, R. S.; El-Kalaawy, O. H.

    2006-10-01

    The relativistic nonlinear self-consistent equations for a collisionless cold plasma with stationary ions [R. S. Ibrahim, IMA J. Appl. Math. 68, 523 (2003)] are extended to 3 and 3+1 dimensions. The resulting system of equations is reduced to the sine-Poisson equation. The truncated Painlevé expansion and reduction of the partial differential equation to a quadrature problem (RQ method) are described and applied to obtain the traveling wave solutions of the sine-Poisson equation for stationary and nonstationary equations in 3 and 3+1 dimensions describing the charge-density equilibrium configuration model.

  7. Multilevel Methods for the Poisson-Boltzmann Equation

    Science.gov (United States)

    Holst, Michael Jay

    We consider the numerical solution of the Poisson -Boltzmann equation (PBE), a three-dimensional second order nonlinear elliptic partial differential equation arising in biophysics. This problem has several interesting features impacting numerical algorithms, including discontinuous coefficients representing material interfaces, rapid nonlinearities, and three spatial dimensions. Similar equations occur in various applications, including nuclear physics, semiconductor physics, population genetics, astrophysics, and combustion. In this thesis, we study the PBE, discretizations, and develop multilevel-based methods for approximating the solutions of these types of equations. We first outline the physical model and derive the PBE, which describes the electrostatic potential of a large complex biomolecule lying in a solvent. We next study the theoretical properties of the linearized and nonlinear PBE using standard function space methods; since this equation has not been previously studied theoretically, we provide existence and uniqueness proofs in both the linearized and nonlinear cases. We also analyze box-method discretizations of the PBE, establishing several properties of the discrete equations which are produced. In particular, we show that the discrete nonlinear problem is well-posed. We study and develop linear multilevel methods for interface problems, based on algebraic enforcement of Galerkin or variational conditions, and on coefficient averaging procedures. Using a stencil calculus, we show that in certain simplified cases the two approaches are equivalent, with different averaging procedures corresponding to different prolongation operators. We also develop methods for nonlinear problems based on a nonlinear multilevel method, and on linear multilevel methods combined with a globally convergent damped-inexact-Newton method. We derive a necessary and sufficient descent condition for the inexact-Newton direction, enabling the development of extremely

  8. A multiresolution method for solving the Poisson equation using high order regularization

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm; Walther, Jens Honore

    2016-01-01

    and regularized Green's functions corresponding to the difference in the spatial resolution between the patches. The full solution is obtained utilizing the linearity of the Poisson equation enabling super-position of solutions. We show that the multiresolution Poisson solver produces convergence rates......We present a novel high order multiresolution Poisson solver based on regularized Green's function solutions to obtain exact free-space boundary conditions while using fast Fourier transforms for computational efficiency. Multiresolution is a achieved through local refinement patches...

  9. Stability of the trivial solution for linear stochastic differential equations with Poisson white noise

    International Nuclear Information System (INIS)

    Grigoriu, Mircea; Samorodnitsky, Gennady

    2004-01-01

    Two methods are considered for assessing the asymptotic stability of the trivial solution of linear stochastic differential equations driven by Poisson white noise, interpreted as the formal derivative of a compound Poisson process. The first method attempts to extend a result for diffusion processes satisfying linear stochastic differential equations to the case of linear equations with Poisson white noise. The developments for the method are based on Ito's formula for semimartingales and Lyapunov exponents. The second method is based on a geometric ergodic theorem for Markov chains providing a criterion for the asymptotic stability of the solution of linear stochastic differential equations with Poisson white noise. Two examples are presented to illustrate the use and evaluate the potential of the two methods. The examples demonstrate limitations of the first method and the generality of the second method

  10. Appearance of eigen modes for the linearized Vlasov-Poisson equation

    International Nuclear Information System (INIS)

    Degond, P.

    1983-01-01

    In order to determine the asymptotic behaviour, when the time goes to infinity, of the solution of the linearized Vlasov-Poisson equation, we use eigen modes, associated to continuous linear functionals on a Banach space of analytic functions [fr

  11. An improved FMM Algorithm of the 3d-linearized Poisson-Boltzmann Equation

    Directory of Open Access Journals (Sweden)

    Mehrez issa

    2015-06-01

    Full Text Available This paper presents a new FMM algorithm for the linearized Poisson-Boltzmann equation in three dimensions. The performance of the proposed algorithm is assessed on a example in three dimensions and compared with the direct method. The numerical results show the power of the new method, that allow to achieve the best schemes to reduce the time of the particle interactions, which are based on diagonal form of translation operators for linearized Poisson-Boltzmann equation.

  12. Stability analysis for neutral stochastic differential equation of second order driven by Poisson jumps

    Science.gov (United States)

    Chadha, Alka; Bora, Swaroop Nandan

    2017-11-01

    This paper studies the existence, uniqueness, and exponential stability in mean square for the mild solution of neutral second order stochastic partial differential equations with infinite delay and Poisson jumps. By utilizing the Banach fixed point theorem, first the existence and uniqueness of the mild solution of neutral second order stochastic differential equations is established. Then, the mean square exponential stability for the mild solution of the stochastic system with Poisson jumps is obtained with the help of an established integral inequality.

  13. Equal-Time and Equal-Space Poisson Brackets of the N -Component Coupled NLS Equation

    International Nuclear Information System (INIS)

    Zhou Ru-Guang; Li Pei-Yao; Gao Yuan

    2017-01-01

    Two Poisson brackets for the N-component coupled nonlinear Schrödinger (NLS) equation are derived by using the variantional principle. The first one is called the equal-time Poisson bracket which does not depend on time but only on the space variable. Actually it is just the usual one describing the time evolution of system in the traditional theory of integrable Hamiltonian systems. The second one is equal-space and new. It is shown that the spatial part of Lax pair with respect to the equal-time Poisson bracket and temporal part of Lax pair with respect to the equal-space Poisson bracket share the same r-matrix formulation. These properties are similar to that of the NLS equation. (paper)

  14. Hamiltonian field description of the one-dimensional Poisson-Vlasov equations

    International Nuclear Information System (INIS)

    Morrison, P.J.

    1981-07-01

    The one-dimensional Poisson-Vlasov equations are cast into Hamiltonian form. A Poisson Bracket in terms of the phase space density, as sole dynamical variable, is presented. This Poisson bracket is not of the usual form, but possesses the commutator properties of antisymmetry, bilinearity, and nonassociativity by virtue of the Jacobi requirement. Clebsch potentials are seen to yield a conventional (canonical) formulation. This formulation is discretized by expansion in terms of an arbitrary complete set of basis functions. In particular, a wave field representation is obtained

  15. High-order finite-difference methods for Poisson's equation

    NARCIS (Netherlands)

    van Linde, Hendrik Jan

    1971-01-01

    In this thesis finite-difference approximations to the three boundary value problems for Poisson’s equation are given, with discretization errors of O(H^3) for the mixed boundary value problem, O(H^3 |ln(h)| for the Neumann problem and O(H^4)for the Dirichlet problem respectively . First an operator

  16. A high order regularisation method for solving the Poisson equation and selected applications using vortex methods

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm

    A regularisation method for solving the Poisson equation using Green’s functions is presented.The method is shown to obtain a convergence rate which corresponds to the design of the regularised Green’s function and a spectral-like convergence rate is obtained using a spectrally ideal regularisation....... It is shown that the regularised Poisson solver can be extended to handle mixed periodic and free-space boundary conditions. This is done by solving the equation spectrally in the periodic directions which yields a modified Helmholtz equation for the free-space directions which in turn is solved by deriving...... the appropriate regularised Green’s functions. Using an analogy to the particle-particle particle-mesh method, a framework for calculating multi-resolution solutions using local refinement patches is presented. The regularised Poisson solver is shown to maintain a high order converging solution for different...

  17. A high order multi-resolution solver for the Poisson equation with application to vortex methods

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm; Spietz, Henrik Juul; Walther, Jens Honore

    A high order method is presented for solving the Poisson equation subject to mixed free-space and periodic boundary conditions by using fast Fourier transforms (FFT). The high order convergence is achieved by deriving mollified Green’s functions from a high order regularization function which...... provides a correspondingly smooth solution to the Poisson equation.The high order regularization function may be obtained analogous to the approximate deconvolution method used in turbulence models and strongly relates to deblurring algorithms used in image processing. At first we show that the regularized...

  18. Semiconductor device simulation by a new method of solving poisson, Laplace and Schrodinger equations

    International Nuclear Information System (INIS)

    Sharifi, M. J.; Adibi, A.

    2000-01-01

    In this paper, we have extended and completed our previous work, that was introducing a new method for finite differentiation. We show the applicability of the method for solving a wide variety of equations such as poisson, Laplace and Schrodinger. These equations are fundamental to the most semiconductor device simulators. In a section, we solve the Shordinger equation by this method in several cases including the problem of finding electron concentration profile in the channel of a HEMT. In another section, we solve the Poisson equation by this method, choosing the problem of SBD as an example. Finally we solve the Laplace equation in two dimensions and as an example, we focus on the VED. In this paper, we have shown that, the method can get stable and precise results in solving all of these problems. Also the programs which have been written based on this method become considerably faster, more clear, and more abstract

  19. A modified SOR method for the Poisson equation in unsteady free-surface flow calculations.

    NARCIS (Netherlands)

    Botta, E.F.F.; Ellenbroek, Marcellinus Hermannus Maria

    1985-01-01

    Convergence difficulties that sometimes occur if the successive overrelaxation (SOR) method is applied to the Poisson equation on a region with irregular free boundaries are analyzed. It is shown that these difficulties are related to the treatment of the free boundaries and caused by the appearance

  20. Which solutions of the third problem for the Poisson equation are bounded?

    Czech Academy of Sciences Publication Activity Database

    Medková, Dagmar

    -, č. 6 (2004), s. 501-510 ISSN 1085-3375 R&D Projects: GA ČR GA201/00/1515 Institutional research plan: CEZ:AV0Z1019905 Keywords : Poisson equation * Robin problem * boundedness Subject RIV: BA - General Mathematics

  1. General solution of Poisson equation in three dimensions for disk-like galaxies

    International Nuclear Information System (INIS)

    Tong, Y.; Zheng, X.; Peng, O.

    1982-01-01

    The general solution of the Poisson equation is solved by means of integral transformations for Vertical BarkVertical Barr>>1 provided that the perturbed density of disk-like galaxies distributes along the radial direction according to the Hankel function. This solution can more accurately represent the outer spiral arms of disk-like galaxies

  2. Probing ionization potential, electron affinity and self-energy effect on the spectral shape and exciton binding energy of quantum liquid water with self-consistent many-body perturbation theory and Bethe-Salpeter equation.

    Science.gov (United States)

    Ziaei, Vafa; Bredow, Thomas

    2018-04-18

    An accurate theoretical prediction of ionization potential (IP) and electron affinity (EA) is key for understanding of complex photochemical processes in aqueous environments. There have been numerous efforts in literature to accurately predict IP and EA of liquid water, however with often conflicting results depending on the level of theory and the underlying water structures. In a recent study based on hybrid-non-self-consistent many-body perturbation theory (MBPT) Gaiduk et al. [Nature Communications {\\bf 9}, 247 (2018)] predicted an IP of 10.2 eV and EA of 0.2 eV, resulting in an electronic band gap (i.e. electronic gap (IP-EA) as measured by photoelectron spectroscopy) of about 10 eV, redefining the widely cited experimental gap of 8.7 eV in literature. In the present work, we show that GW self-consistency and an implicit vertex correction in MBPT considerably affect recently reported EA value by Gaiduk et al. \\cite{Gaiduk_affinity} by about 1 eV. Furthermore, the choice of pseudo-potential is critical for an accurate determination of the absolute band positions. Consequently, the self-consistent GW approach with an implicit vertex correction based on projector augmented wave (PAW) method on top of quantum water structures predicts an IP of 10.2, an EA of 1.1, a fundamental gap of 9.1 eV and an exciton binding (Eb) energy of 0.9 eV for the first absorption band of liquid water via Bethe-Salpeter equation (BSE). Only within such a self-consistent approach a \\textit{simultanously} accurate prediction of IP, EA, Eg, Eb is possible. © 2018 IOP Publishing Ltd.

  3. Analytic Approximation of the Solutions of Stochastic Differential Delay Equations with Poisson Jump and Markovian Switching

    Directory of Open Access Journals (Sweden)

    Hua Yang

    2012-01-01

    Full Text Available We are concerned with the stochastic differential delay equations with Poisson jump and Markovian switching (SDDEsPJMSs. Most SDDEsPJMSs cannot be solved explicitly as stochastic differential equations. Therefore, numerical solutions have become an important issue in the study of SDDEsPJMSs. The key contribution of this paper is to investigate the strong convergence between the true solutions and the numerical solutions to SDDEsPJMSs when the drift and diffusion coefficients are Taylor approximations.

  4. Poisson Stochastic Process and Basic Schauder and Sobolev Estimates in the Theory of Parabolic Equations

    Science.gov (United States)

    Krylov, N. V.; Priola, E.

    2017-09-01

    We show, among other things, how knowing Schauder or Sobolev-space estimates for the one-dimensional heat equation allows one to derive their multidimensional analogs for equations with coefficients depending only on the time variable with the same constants as in the case of the one-dimensional heat equation. The method is quite general and is based on using the Poisson stochastic process. It also applies to equations involving non-local operators. It looks like no other methods are available at this time and it is a very challenging problem to find a purely analytical approach to proving such results.

  5. Application of the Poisson-Nernst-Planck equations to the migration test

    DEFF Research Database (Denmark)

    Krabbenhøft, Kristian; Krabbenhøft, Jørgen

    2008-01-01

    The Poisson-Nernst-Planck (PNP) equations are applied to model the migration test. A detailed analysis of the equations is presented and the effects of a number of common, simplifying assumptions are quantified. In addition, closed-form solutions for the effective chloride diffusivity based...... on the full PNP equations are derived, a number of experiments are analyzed in detail, and a new, truly accelerated migration test is proposed. Finally, we present a finite element procedure for numerical solution of the PNP equations....

  6. Self-consistent radial sheath

    International Nuclear Information System (INIS)

    Hazeltine, R.D.

    1988-12-01

    The boundary layer arising in the radial vicinity of a tokamak limiter is examined, with special reference to the TEXT tokamak. It is shown that sheath structure depends upon the self-consistent effects of ion guiding-center orbit modification, as well as the radial variation of E /times/ B-induced toroidal rotation. Reasonable agreement with experiment is obtained from an idealized model which, however simplified, preserves such self-consistent effects. It is argued that the radial sheath, which occurs whenever confining magnetic field-lines lie in the plasma boundary surface, is an object of some intrinsic interest. It differs from the more familiar axial sheath because magnetized charges respond very differently to parallel and perpendicular electric fields. 11 refs., 1 fig

  7. Non-isothermal Smoluchowski-Poisson equation as a singular limit of the Navier-Stokes-Fourier-Poisson system

    Czech Academy of Sciences Publication Activity Database

    Feireisl, Eduard; Laurençot, P.

    2007-01-01

    Roč. 88, - (2007), s. 325-349 ISSN 0021-7824 R&D Projects: GA ČR GA201/05/0164 Institutional research plan: CEZ:AV0Z10190503 Keywords : Navier-Stokes-Fourier- Poisson system * Smoluchowski- Poisson system * singular limit Subject RIV: BA - General Mathematics Impact factor: 1.118, year: 2007

  8. Numerical solution of stochastic differential equations with Poisson and Lévy white noise

    Science.gov (United States)

    Grigoriu, M.

    2009-08-01

    A fixed time step method is developed for integrating stochastic differential equations (SDE’s) with Poisson white noise (PWN) and Lévy white noise (LWN). The method for integrating SDE’s with PWN has the same structure as that proposed by Kim [Phys. Rev. E 76, 011109 (2007)], but is established by using different arguments. The integration of SDE’s with LWN is based on a representation of Lévy processes by sums of scaled Brownian motions and compound Poisson processes. It is shown that the numerical solutions of SDE’s with PWN and LWN converge weakly to the exact solutions of these equations, so that they can be used to estimate not only marginal properties but also distributions of functionals of the exact solutions. Numerical examples are used to demonstrate the applications and the accuracy of the proposed integration algorithms.

  9. Numerical solution of stochastic differential equations with Poisson and Lévy white noise.

    Science.gov (United States)

    Grigoriu, M

    2009-08-01

    A fixed time step method is developed for integrating stochastic differential equations (SDE's) with Poisson white noise (PWN) and Lévy white noise (LWN). The method for integrating SDE's with PWN has the same structure as that proposed by Kim [Phys. Rev. E 76, 011109 (2007)], but is established by using different arguments. The integration of SDE's with LWN is based on a representation of Lévy processes by sums of scaled Brownian motions and compound Poisson processes. It is shown that the numerical solutions of SDE's with PWN and LWN converge weakly to the exact solutions of these equations, so that they can be used to estimate not only marginal properties but also distributions of functionals of the exact solutions. Numerical examples are used to demonstrate the applications and the accuracy of the proposed integration algorithms.

  10. Poisson equation for the three-loop ladder diagram in string theory at genus one

    Science.gov (United States)

    Basu, Anirban

    2016-11-01

    The three-loop ladder diagram is a graph with six links and four cubic vertices that contributes to the D12ℛ4 amplitude at genus one in type II string theory. The vertices represent the insertion points of vertex operators on the toroidal worldsheet and the links represent scalar Green functions connecting them. By using the properties of the Green function and manipulating the various expressions, we obtain a modular invariant Poisson equation satisfied by this diagram, with source terms involving one-, two- and three-loop diagrams. Unlike the source terms in the Poisson equations for diagrams at lower orders in the momentum expansion or the Mercedes diagram, a particular source term involves a five-point function containing a holomorphic and a antiholomorphic worldsheet derivative acting on different Green functions. We also obtain simple equalities between topologically distinct diagrams, and consider some elementary examples.

  11. An inverse source problem of the Poisson equation with Cauchy data

    Directory of Open Access Journals (Sweden)

    Ji-Chuan Liu

    2017-05-01

    Full Text Available In this article, we study an inverse source problem of the Poisson equation with Cauchy data. We want to find iterative algorithms to detect the hidden source within a body from measurements on the boundary. Our goal is to reconstruct the location, the size and the shape of the hidden source. This problem is ill-posed, regularization techniques should be employed to obtain the regularized solution. Numerical examples show that our proposed algorithms are valid and effective.

  12. Discrete maximum principle for Poisson equation with mixed boundary conditions solved by hp-FEM

    Czech Academy of Sciences Publication Activity Database

    Vejchodský, Tomáš; Šolín, P.

    2009-01-01

    Roč. 1, č. 2 (2009), s. 201-214 ISSN 2070-0733 R&D Projects: GA AV ČR IAA100760702; GA ČR(CZ) GA102/07/0496; GA ČR GA102/05/0629 Institutional research plan: CEZ:AV0Z10190503 Keywords : discrete maximum principle * hp-FEM * Poisson equation * mixed boundary conditions Subject RIV: BA - General Mathematics

  13. A Generalized FDM for solving the Poisson's Equation on 3D Irregular Domains

    Directory of Open Access Journals (Sweden)

    J. Izadian

    2014-01-01

    Full Text Available In this paper a new method for solving the Poisson's equation with Dirichlet conditions on irregular domains is presented. For this purpose a generalized finite differences method is applied for numerical differentiation on irregular meshes. Three examples on cylindrical and spherical domains are considered. The numerical results are compared with analytical solution. These results show the performance and efficiency of the proposed method.

  14. Solution of the Dirichlet Problem for the Poisson's Equation in a Multidimensional Infinite Layer

    Directory of Open Access Journals (Sweden)

    O. D. Algazin

    2015-01-01

    Full Text Available The paper considers the multidimensional Poisson equation in the domain bounded by two parallel hyperplanes (in the multidimensional infinite layer. For an n-dimensional half-space method of solving boundary value problems for linear partial differential equations with constant coefficients is a Fourier transform to the variables in the boundary hyperplane. The same method can be used for an infinite layer, as is done in this paper in the case of the Dirichlet problem for the Poisson equation. For strip and infinite layer in three-dimensional space the solutions of this problem are known. And in the three-dimensional case Green's function is written as an infinite series. In this paper, the solution is obtained in the integral form and kernels of integrals are expressed in a finite form in terms of elementary functions and Bessel functions. A recurrence relation between the kernels of integrals for n-dimensional and (n + 2 -dimensional layers was obtained. In particular, is built the Green's function of the Laplace operator for the Dirichlet problem, through which the solution of the problem is recorded. Even in three-dimensional case we obtained new formula compared to the known. It is shown that the kernel of the integral representation of the solution of the Dirichlet problem for a homogeneous Poisson equation (Laplace equation is an approximate identity (δ-shaped system of functions. Therefore, if the boundary values are generalized functions of slow growth, the solution of the Dirichlet problem for the homogeneous equation (Laplace is written as a convolution of kernels with these functions.

  15. Controllability of nonlocal second-order impulsive neutral stochastic functional integro-differential equations with delay and Poisson jumps

    Directory of Open Access Journals (Sweden)

    Diem Dang Huan

    2015-12-01

    Full Text Available The current paper is concerned with the controllability of nonlocal second-order impulsive neutral stochastic functional integro-differential equations with infinite delay and Poisson jumps in Hilbert spaces. Using the theory of a strongly continuous cosine family of bounded linear operators, stochastic analysis theory and with the help of the Banach fixed point theorem, we derive a new set of sufficient conditions for the controllability of nonlocal second-order impulsive neutral stochastic functional integro-differential equations with infinite delay and Poisson jumps. Finally, an application to the stochastic nonlinear wave equation with infinite delay and Poisson jumps is given.

  16. Asymptotic solution of the Vlasov and Poisson equations for an inhomogeneous plasma

    International Nuclear Information System (INIS)

    Croci, R.

    1991-01-01

    The asymptotic solutions to a class of inhomogeneous integral equations that reduce to algebraic equations when a parameter η goes to zero (the kernel becoming proportional to a Dirac δ function) are derived. This class includes the integral equations obtained from the system of Vlasov and Poisson equations for the Fourier transform in space and the Laplace transform in time of the electrostatic potential, when the equilibrium magnetic field is uniform and the equilibrium plasma density depends on ηx, with the co-ordinate z being the direction of the magnetic field. In this case the inhomogeneous term is given by the initial conditions and possibly by sources, and the Laplace-transform variable ω is the eigenvalue parameter. (Author)

  17. General form of the Euler-Poisson-Darboux equation and application of the transmutation method

    Directory of Open Access Journals (Sweden)

    Elina L. Shishkina

    2017-07-01

    Full Text Available In this article, we find solution representations in the compact integral form to the Cauchy problem for a general form of the Euler-Poisson-Darboux equation with Bessel operators via generalized translation and spherical mean operators for all values of the parameter k, including also not studying before exceptional odd negative values. We use a Hankel transform method to prove results in a unified way. Under additional conditions we prove that a distributional solution is a classical one too. A transmutation property for connected generalized spherical mean is proved and importance of applying transmutation methods for differential equations with Bessel operators is emphasized. The paper also contains a short historical introduction on differential equations with Bessel operators and a rather detailed reference list of monographs and papers on mathematical theory and applications of this class of differential equations.

  18. Lyapunov stability and Poisson structure of the thermal TDHF and RPA equations

    International Nuclear Information System (INIS)

    Veneroni, M.; Balian, R.

    1989-01-01

    The thermal TDHF equation is analyzed in the Liouville representation of quantum mechanics, where the matrix elements of the single-particle (s.p.) density ρ behave as classical dynamical variables. By introducing the Lie-Poisson bracket associated with the unitary group of the s.p. Hilbert space, we show that TDHF has a hamiltonian, but non-canonical, classical form. Within this Poisson structure, either the s.p. energy or the s.p. grand potential Ω(ρ) act as a Hamilton function. The Lyapunov stability of both the TDHF and RPA equations around a HF state then follows, since the HF approximation for thermal equilibrium is determined by minimizing Ω(ρ). The RPA matrix in the Liouville space is expressed as the product of the Poisson tensor with the HF stability matrix, interpreted as a metric tensor generated by the entropy. This factorization displays the roles of the energy and entropy terms arising from Ω(ρ) in the RPA dynamics, and it helps to construct the RPA modes. Several extensions are considered

  19. Self-consistent calculation of atomic structure for mixture

    International Nuclear Information System (INIS)

    Meng Xujun; Bai Yun; Sun Yongsheng; Zhang Jinglin; Zong Xiaoping

    2000-01-01

    Based on relativistic Hartree-Fock-Slater self-consistent average atomic model, atomic structure for mixture is studied by summing up component volumes in mixture. Algorithmic procedure for solving both the group of Thomas-Fermi equations and the self-consistent atomic structure is presented in detail, and, some numerical results are discussed

  20. Exploring a charge-central strategy in the solution of Poisson's equation for biomolecular applications.

    Science.gov (United States)

    Liu, Xingping; Wang, Changhao; Wang, Jun; Li, Zhilin; Zhao, Hongkai; Luo, Ray

    2013-01-07

    Continuum solvent treatments based on the Poisson-Boltzmann equation have been widely accepted for energetic analysis of biomolecular systems. In these approaches, the molecular solute is treated as a low dielectric region and the solvent is treated as a high dielectric continuum. The existence of a sharp dielectric jump at the solute-solvent interface poses a challenge to model the solvation energetics accurately with such a simple mathematical model. In this study, we explored and evaluated a strategy based on the "induced surface charge" to eliminate the dielectric jump within the finite-difference discretization scheme. In addition to the use of the induced surface charges in solving the equation, the second-order accurate immersed interface method is also incorporated to discretize the equation. The resultant linear system is solved with the GMRES algorithm to explicitly impose the flux conservation condition across the solvent-solute interface. The new strategy was evaluated on both analytical and realistic biomolecular systems. The numerical tests demonstrate the feasibility of utilizing induced surface charge in the finite-difference solution of the Poisson-Boltzmann equation. The analysis data further show that the strategy is consistent with theory and the classical finite-difference method on the tested systems. Limitations of the current implementations and further improvements are also analyzed and discussed to fully bring out its potential of achieving higher numerical accuracy.

  1. Finite difference method and algebraic polynomial interpolation for numerically solving Poisson's equation over arbitrary domains

    Directory of Open Access Journals (Sweden)

    Tsugio Fukuchi

    2014-06-01

    Full Text Available The finite difference method (FDM based on Cartesian coordinate systems can be applied to numerical analyses over any complex domain. A complex domain is usually taken to mean that the geometry of an immersed body in a fluid is complex; here, it means simply an analytical domain of arbitrary configuration. In such an approach, we do not need to treat the outer and inner boundaries differently in numerical calculations; both are treated in the same way. Using a method that adopts algebraic polynomial interpolations in the calculation around near-wall elements, all the calculations over irregular domains reduce to those over regular domains. Discretization of the space differential in the FDM is usually derived using the Taylor series expansion; however, if we use the polynomial interpolation systematically, exceptional advantages are gained in deriving high-order differences. In using the polynomial interpolations, we can numerically solve the Poisson equation freely over any complex domain. Only a particular type of partial differential equation, Poisson's equations, is treated; however, the arguments put forward have wider generality in numerical calculations using the FDM.

  2. Self-consistent model of confinement

    International Nuclear Information System (INIS)

    Swift, A.R.

    1988-01-01

    A model of the large-spatial-distance, zero--three-momentum, limit of QCD is developed from the hypothesis that there is an infrared singularity. Single quarks and gluons do not propagate because they have infinite energy after renormalization. The Hamiltonian formulation of the path integral is used to quantize QCD with physical, nonpropagating fields. Perturbation theory in the infrared limit is simplified by the absence of self-energy insertions and by the suppression of large classes of diagrams due to vanishing propagators. Remaining terms in the perturbation series are resummed to produce a set of nonlinear, renormalizable integral equations which fix both the confining interaction and the physical propagators. Solutions demonstrate the self-consistency of the concepts of an infrared singularity and nonpropagating fields. The Wilson loop is calculated to provide a general proof of confinement. Bethe-Salpeter equations for quark-antiquark pairs and for two gluons have finite-energy solutions in the color-singlet channel. The choice of gauge is addressed in detail. Large classes of corrections to the model are discussed and shown to support self-consistency

  3. Iterative observer based method for source localization problem for Poisson equation in 3D

    KAUST Repository

    Majeed, Muhammad Usman

    2017-07-10

    A state-observer based method is developed to solve point source localization problem for Poisson equation in a 3D rectangular prism with available boundary data. The technique requires a weighted sum of solutions of multiple boundary data estimation problems for Laplace equation over the 3D domain. The solution of each of these boundary estimation problems involves writing down the mathematical problem in state-space-like representation using one of the space variables as time-like. First, system observability result for 3D boundary estimation problem is recalled in an infinite dimensional setting. Then, based on the observability result, the boundary estimation problem is decomposed into a set of independent 2D sub-problems. These 2D problems are then solved using an iterative observer to obtain the solution. Theoretical results are provided. The method is implemented numerically using finite difference discretization schemes. Numerical illustrations along with simulation results are provided.

  4. Solving the Poisson partial differential equation using vector space projection methods

    Science.gov (United States)

    Marendic, Boris

    This research presents a new approach at solving the Poisson partial differential equation using Vector Space Projection (VSP) methods. The work attacks the Poisson equation as encountered in two-dimensional phase unwrapping problems, and in two-dimensional electrostatic problems. Algorithms are developed by first considering simple one-dimensional cases, and then extending them to two-dimensional problems. In the context of phase unwrapping of two-dimensional phase functions, we explore an approach to the unwrapping using a robust extrapolation-projection algorithm. The unwrapping is done iteratively by modification of the Gerchberg-Papoulis (GP) extrapolation algorithm, and the solution is refined by projecting onto the available global data. An important contribution to the extrapolation algorithm is the formulation of the algorithm with the relaxed bandwidth constraint, and the proof that such modified GP extrapolation algorithm still converges. It is also shown that the unwrapping problem is ill-posed in the VSP setting, and that the modified GP algorithm is the missing link to pushing the iterative algorithm out of the trap solution under certain conditions. Robustness of the algorithm is demonstrated through its performance in a noisy environment. Performance is demonstrated by applying it to phantom phase functions, as well as to the real phase functions. Results are compared to well known algorithms in literature. Unlike many existing unwrapping methods which perform unwrapping locally, this work approaches the unwrapping problem from a globally, and eliminates the need for guiding instruments, like quality maps. VSP algorithm also very effectively battles problems of shadowing and holes, where data is not available or is heavily corrupted. In solving the classical Poisson problems in electrostatics, we demonstrate the effectiveness and ease of implementation of the VSP methodology to solving the equation, as well as imposing of the boundary conditions

  5. Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson-Boltzmann Equation.

    Science.gov (United States)

    Botello-Smith, Wesley M; Luo, Ray

    2015-10-26

    Continuum solvent models have been widely used in biomolecular modeling applications. Recently much attention has been given to inclusion of implicit membranes into existing continuum Poisson-Boltzmann solvent models to extend their applications to membrane systems. Inclusion of an implicit membrane complicates numerical solutions of the underlining Poisson-Boltzmann equation due to the dielectric inhomogeneity on the boundary surfaces of a computation grid. This can be alleviated by the use of the periodic boundary condition, a common practice in electrostatic computations in particle simulations. The conjugate gradient and successive over-relaxation methods are relatively straightforward to be adapted to periodic calculations, but their convergence rates are quite low, limiting their applications to free energy simulations that require a large number of conformations to be processed. To accelerate convergence, the Incomplete Cholesky preconditioning and the geometric multigrid methods have been extended to incorporate periodicity for biomolecular applications. Impressive convergence behaviors were found as in the previous applications of these numerical methods to tested biomolecules and MMPBSA calculations.

  6. A Combined MPI-CUDA Parallel Solution of Linear and Nonlinear Poisson-Boltzmann Equation

    Directory of Open Access Journals (Sweden)

    José Colmenares

    2014-01-01

    Full Text Available The Poisson-Boltzmann equation models the electrostatic potential generated by fixed charges on a polarizable solute immersed in an ionic solution. This approach is often used in computational structural biology to estimate the electrostatic energetic component of the assembly of molecular biological systems. In the last decades, the amount of data concerning proteins and other biological macromolecules has remarkably increased. To fruitfully exploit these data, a huge computational power is needed as well as software tools capable of exploiting it. It is therefore necessary to move towards high performance computing and to develop proper parallel implementations of already existing and of novel algorithms. Nowadays, workstations can provide an amazing computational power: up to 10 TFLOPS on a single machine equipped with multiple CPUs and accelerators such as Intel Xeon Phi or GPU devices. The actual obstacle to the full exploitation of modern heterogeneous resources is efficient parallel coding and porting of software on such architectures. In this paper, we propose the implementation of a full Poisson-Boltzmann solver based on a finite-difference scheme using different and combined parallel schemes and in particular a mixed MPI-CUDA implementation. Results show great speedups when using the two schemes, achieving an 18.9x speedup using three GPUs.

  7. A GPU accelerated and error-controlled solver for the unbounded Poisson equation in three dimensions

    Science.gov (United States)

    Exl, Lukas

    2017-12-01

    An efficient solver for the three dimensional free-space Poisson equation is presented. The underlying numerical method is based on finite Fourier series approximation. While the error of all involved approximations can be fully controlled, the overall computation error is driven by the convergence of the finite Fourier series of the density. For smooth and fast-decaying densities the proposed method will be spectrally accurate. The method scales with O(N log N) operations, where N is the total number of discretization points in the Cartesian grid. The majority of the computational costs come from fast Fourier transforms (FFT), which makes it ideal for GPU computation. Several numerical computations on CPU and GPU validate the method and show efficiency and convergence behavior. Tests are performed using the Vienna Scientific Cluster 3 (VSC3). A free MATLAB implementation for CPU and GPU is provided to the interested community.

  8. An implicit meshless scheme for the solution of transient non-linear Poisson-type equations

    KAUST Repository

    Bourantas, Georgios

    2013-07-01

    A meshfree point collocation method is used for the numerical simulation of both transient and steady state non-linear Poisson-type partial differential equations. Particular emphasis is placed on the application of the linearization method with special attention to the lagging of coefficients method and the Newton linearization method. The localized form of the Moving Least Squares (MLS) approximation is employed for the construction of the shape functions, in conjunction with the general framework of the point collocation method. Computations are performed for regular nodal distributions, stressing the positivity conditions that make the resulting system stable and convergent. The accuracy and the stability of the proposed scheme are demonstrated through representative and well-established benchmark problems. © 2013 Elsevier Ltd.

  9. A Cartesian Grid Embedded Boundary Method for Poisson's Equation on Irregular Domains

    Science.gov (United States)

    Johansen, Hans; Colella, Phillip

    1998-11-01

    We present a numerical method for solving Poisson's equation, with variable coefficients and Dirichlet boundary conditions, on two-dimensional regions. The approach uses a finite-volume discretization, which embeds the domain in a regular Cartesian grid. We treat the solution as a cell-centered quantity, even when those centers are outside the domain. Cells that contain a portion of the domain boundary use conservative differencing of second-order accurate fluxes on each cell volume. The calculation of the boundary flux ensures that the conditioning of the matrix is relatively unaffected by small cell volumes. This allows us to use multigrid iterations with a simple point relaxation strategy. We have combined this with an adaptive mesh refinement (AMR) procedure. We provide evidence that the algorithm is second-order accurate on various exact solutions and compare the adaptive and nonadaptive calculations.

  10. Self-consistent normal ordering of gauge field theories

    International Nuclear Information System (INIS)

    Ruehl, W.

    1987-01-01

    Mean-field theories with a real action of unconstrained fields can be self-consistently normal ordered. This leads to a considerable improvement over standard mean-field theory. This concept is applied to lattice gauge theories. First an appropriate real action mean-field theory is constructed. The equations determining the Gaussian kernel necessary for self-consistent normal ordering of this mean-field theory are derived. (author). 4 refs

  11. Blowup phenomena for the compressible euler and euler-poisson equations with initial functional conditions.

    Science.gov (United States)

    Wong, Sen; Yuen, Manwai

    2014-01-01

    We study, in the radial symmetric case, the finite time life span of the compressible Euler or Euler-Poisson equations in R (N) . For time t ≥ 0, we can define a functional H(t) associated with the solution of the equations and some testing function f. When the pressure function P of the governing equations is of the form P = Kρ (γ) , where ρ is the density function, K is a constant, and γ > 1, we can show that the nontrivial C (1) solutions with nonslip boundary condition will blow up in finite time if H(0) satisfies some initial functional conditions defined by the integrals of f. Examples of the testing functions include r (N-1)ln(r + 1), r (N-1) e (r) , r (N-1)(r (3) - 3r (2) + 3r + ε), r (N-1)sin((π/2)(r/R)), and r (N-1)sinh r. The corresponding blowup result for the 1-dimensional nonradial symmetric case is also given.

  12. Polynomial Solutions of the Boundary Value Problems for the Poisson Equation in a Layer

    Directory of Open Access Journals (Sweden)

    O. D. Algazin

    2017-01-01

    Full Text Available It is well known that the Dirichlet problem for the Laplace equation in a ball has a unique polynomial solution (harmonic polynomial in the case if the given boundary value is the trace of an arbitrary polynomial on the sphere. S.M.Nikol'skii generalized this result in the case of a boundary value problem of the first kind for a linear differential self-adjoint operator of the order 2l with constant coefficients (in particular polyharmonic and for a domain that is an ellipsoid in Rn. For a polyharmonic equation in a ball (homogeneous and inhomogeneous, V.V. Karachik proposed the Almansi formula-based algorithm to construct a polynomial solution of the Dirichlet problem.The paper considers the Poisson equation with the polynomial right-hand side in a multidimensional infinite layer bounded by two hyper-planes. Shows that the Dirichlet boundary value problem and the mixed Dirichlet-Neumann boundary value problem with polynomial boundary conditions have a unique solution in the class of functions of polynomial growth, and this solution is a polynomial. Gives an algorithm for constructing this polynomial solution and considers examples. In particular, presents formulas to give exact values of certain integrals (including multi-dimensional ones and sums of trigonometric series.

  13. Eulerian method for computing multivalued solutions of the Euler-Poisson equations and applications to wave breaking in klystrons

    International Nuclear Information System (INIS)

    Li Xiantao; Woehlbier, John G.; Booske, John H.; Jin Shi

    2004-01-01

    We provide methods of computing multivalued solutions to the Euler-Poisson system and test them in the context of a klystron amplifier. An Eulerian formulation capable of computing multivalued solutions is derived from a kinetic description of the Euler-Poisson system and a moment closure. The system of the moment equations may be closed due to the special structure of the solution in phase space. The Eulerian moment equations are computed for a velocity modulated electron beam, which has been shown by prior Lagrangian theories to break in a finite time and form multivalued solutions. The results of the Eulerian moment equations are compared to direct computation of the kinetic equations and a Lagrangian method also developed in the paper. We use the Lagrangian formulation for the explicit computation of wave breaking time and location for typical velocity modulation boundary conditions

  14. ADAPTIVE FINITE ELEMENT MODELING TECHNIQUES FOR THE POISSON-BOLTZMANN EQUATION

    Science.gov (United States)

    HOLST, MICHAEL; MCCAMMON, JAMES ANDREW; YU, ZEYUN; ZHOU, YOUNGCHENG; ZHU, YUNRONG

    2011-01-01

    We consider the design of an effective and reliable adaptive finite element method (AFEM) for the nonlinear Poisson-Boltzmann equation (PBE). We first examine the two-term regularization technique for the continuous problem recently proposed by Chen, Holst, and Xu based on the removal of the singular electrostatic potential inside biomolecules; this technique made possible the development of the first complete solution and approximation theory for the Poisson-Boltzmann equation, the first provably convergent discretization, and also allowed for the development of a provably convergent AFEM. However, in practical implementation, this two-term regularization exhibits numerical instability. Therefore, we examine a variation of this regularization technique which can be shown to be less susceptible to such instability. We establish a priori estimates and other basic results for the continuous regularized problem, as well as for Galerkin finite element approximations. We show that the new approach produces regularized continuous and discrete problems with the same mathematical advantages of the original regularization. We then design an AFEM scheme for the new regularized problem, and show that the resulting AFEM scheme is accurate and reliable, by proving a contraction result for the error. This result, which is one of the first results of this type for nonlinear elliptic problems, is based on using continuous and discrete a priori L∞ estimates to establish quasi-orthogonality. To provide a high-quality geometric model as input to the AFEM algorithm, we also describe a class of feature-preserving adaptive mesh generation algorithms designed specifically for constructing meshes of biomolecular structures, based on the intrinsic local structure tensor of the molecular surface. All of the algorithms described in the article are implemented in the Finite Element Toolkit (FETK), developed and maintained at UCSD. The stability advantages of the new regularization scheme

  15. Comparison of eigenvalue ratios in artificial boundary perturbation and Jacobi preconditioning for solving Poisson equation

    Science.gov (United States)

    Yoon, Gangjoon; Min, Chohong

    2017-11-01

    The Shortley-Weller method is a standard finite difference method for solving the Poisson equation with Dirichlet boundary condition. Unless the domain is rectangular, the method meets an inevitable problem that some of the neighboring nodes may be outside the domain. In this case, an usual treatment is to extrapolate the function values at outside nodes by quadratic polynomial. The extrapolation may become unstable in the sense that some of the extrapolation coefficients increase rapidly when the grid nodes are getting closer to the boundary. A practical remedy, which we call artificial perturbation, is to treat grid nodes very near the boundary as boundary points. The aim of this paper is to reveal the adverse effects of the artificial perturbation on solving the linear system and the convergence of the solution. We show that the matrix is nearly symmetric so that the ratio of its minimum and maximum eigenvalues is an important factor in solving the linear system. Our analysis shows that the artificial perturbation results in a small enhancement of the eigenvalue ratio from O (1 / (h ṡhmin) to O (h-3) and triggers an oscillatory order of convergence. Instead, we suggest using Jacobi or ILU-type preconditioner on the matrix without applying the artificial perturbation. According to our analysis, the preconditioning not only reduces the eigenvalue ratio from O (1 / (h ṡhmin) to O (h-2), but also keeps the sharp second order convergence.

  16. A Kronecker product variant of the FACR method for solving the generalized Poisson equation

    Science.gov (United States)

    Hendrickx, Jef; van Barel, Marc

    2002-03-01

    We present a fast direct method for the solution of a linear system , where M is a block tridiagonal Toeplitzmatrix with A on the diagonal and T on the two subdiagonals (A and T commute). Such matrices are obtained from a finite difference approximation to Poisson's equation with nonconstant coefficients in one direction (among others). The new method is called KPCR(l)-method and begins with l steps of cyclic reduction after which the remaining system is solved by a Kronecker product method. For an appropriate choice of l the asymptotic operation count for an n×n grid is O(n2 log2 log2 n), which is faster than either cyclic reduction or the Kronecker product method itself. The algorithm is similar to and has the same complexity as the FACR(l)-algorithm, which is a combination of cyclic reduction and Fourier analysis (or matrix decomposition). However, the FACR(l)-algorithm only reaches this complexity if A (and T) can be diagonalized by a fast transformation, where the new method is fast for every banded A and T. Moreover, the KPCR(l)-method can be easily generalized to the case where A and T do not commute.

  17. pK(A) in proteins solving the Poisson-Boltzmann equation with finite elements.

    Science.gov (United States)

    Sakalli, Ilkay; Knapp, Ernst-Walter

    2015-11-05

    Knowledge on pK(A) values is an eminent factor to understand the function of proteins in living systems. We present a novel approach demonstrating that the finite element (FE) method of solving the linearized Poisson-Boltzmann equation (lPBE) can successfully be used to compute pK(A) values in proteins with high accuracy as a possible replacement to finite difference (FD) method. For this purpose, we implemented the software molecular Finite Element Solver (mFES) in the framework of the Karlsberg+ program to compute pK(A) values. This work focuses on a comparison between pK(A) computations obtained with the well-established FD method and with the new developed FE method mFES, solving the lPBE using protein crystal structures without conformational changes. Accurate and coarse model systems are set up with mFES using a similar number of unknowns compared with the FD method. Our FE method delivers results for computations of pK(A) values and interaction energies of titratable groups, which are comparable in accuracy. We introduce different thermodynamic cycles to evaluate pK(A) values and we show for the FE method how different parameters influence the accuracy of computed pK(A) values. © 2015 Wiley Periodicals, Inc.

  18. The linearized pressure Poisson equation for global instability analysis of incompressible flows

    Science.gov (United States)

    Theofilis, Vassilis

    2017-12-01

    The linearized pressure Poisson equation (LPPE) is used in two and three spatial dimensions in the respective matrix-forming solution of the BiGlobal and TriGlobal eigenvalue problem in primitive variables on collocated grids. It provides a disturbance pressure boundary condition which is compatible with the recovery of perturbation velocity components that satisfy exactly the linearized continuity equation. The LPPE is employed to analyze instability in wall-bounded flows and in the prototype open Blasius boundary layer flow. In the closed flows, excellent agreement is shown between results of the LPPE and those of global linear instability analyses based on the time-stepping nektar++, Semtex and nek5000 codes, as well as with those obtained from the FreeFEM++ matrix-forming code. In the flat plate boundary layer, solutions extracted from the two-dimensional LPPE eigenvector at constant streamwise locations are found to be in very good agreement with profiles delivered by the NOLOT/PSE space marching code. Benchmark eigenvalue data are provided in all flows analyzed. The performance of the LPPE is seen to be superior to that of the commonly used pressure compatibility (PC) boundary condition: at any given resolution, the discrete part of the LPPE eigenspectrum contains converged and not converged, but physically correct, eigenvalues. By contrast, the PC boundary closure delivers some of the LPPE eigenvalues and, in addition, physically wrong eigenmodes. It is concluded that the LPPE should be used in place of the PC pressure boundary closure, when BiGlobal or TriGlobal eigenvalue problems are solved in primitive variables by the matrix-forming approach on collocated grids.

  19. Macroscopic Modeling of a One-Dimensional Electrochemical Cell using the Poisson-Nernst-Planck Equations

    Science.gov (United States)

    Yan, David

    This thesis presents the one-dimensional equations, numerical method and simulations of a model to characterize the dynamical operation of an electrochemical cell. This model extends the current state-of-the art in that it accounts, in a primitive way, for the physics of the electrolyte/electrode interface and incorporates diffuse-charge dynamics, temperature coupling, surface coverage, and polarization phenomena. The one-dimensional equations account for a system with one or two mobile ions of opposite charge, and the electrode reaction we consider (when one is needed) is a one-electron electrodeposition reaction. Though the modeled system is far from representing a realistic electrochemical device, our results show a range of dynamics and behaviors which have not been observed previously, and explore the numerical challenges required when adding more complexity to a model. Furthermore, the basic transport equations (which are developed in three spatial dimensions) can in future accomodate the inclusion of additional physics, and coupling to more complex boundary conditions that incorporate two-dimensional surface phenomena and multi-rate reactions. In the model, the Poisson-Nernst-Planck equations are used to model diffusion and electromigration in an electrolyte, and the generalized Frumkin-Butler-Volmer equation is used to model reaction kinetics at electrodes. An energy balance equation is derived and coupled to the diffusion-migration equation. The model also includes dielectric polarization effects by introducing different values of the dielectric permittivity in different regions of the bulk, as well as accounting for surface coverage effects due to adsorption, and finite size "crowding", or steric effects. Advection effects are not modeled but could in future be incorporated. In order to solve the coupled PDE's, we use a variable step size second order scheme in time and finite differencing in space. Numerical tests are performed on a simplified system and

  20. Transient finite element analysis of electric double layer using Nernst-Planck-Poisson equations with a modified Stern layer.

    Science.gov (United States)

    Lim, Jongil; Whitcomb, John; Boyd, James; Varghese, Julian

    2007-01-01

    A finite element implementation of the transient nonlinear Nernst-Planck-Poisson (NPP) and Nernst-Planck-Poisson-modified Stern (NPPMS) models is presented. The NPPMS model uses multipoint constraints to account for finite ion size, resulting in realistic ion concentrations even at high surface potential. The Poisson-Boltzmann equation is used to provide a limited check of the transient models for low surface potential and dilute bulk solutions. The effects of the surface potential and bulk molarity on the electric potential and ion concentrations as functions of space and time are studied. The ability of the models to predict realistic energy storage capacity is investigated. The predicted energy is much more sensitive to surface potential than to bulk solution molarity.

  1. Analytical relativistic self-consistent-field calculations for atoms

    International Nuclear Information System (INIS)

    Barthelat, J.C.; Pelissier, M.; Durand, P.

    1980-01-01

    A new second-order representation of the Dirac equation is presented. This representation which is exact for a hydrogen atom is applied to approximate analytical self-consistent-field calculations for atoms. Results are given for the rare-gas atoms from helium to radon and for lead. The results compare favorably with numerical Dirac-Hartree-Fock solutions

  2. Poisson equations of rotational motion for a rigid triaxial body with application to a tumbling artificial satellite

    Science.gov (United States)

    Liu, J. J. F.; Fitzpatrick, P. M.

    1975-01-01

    A mathematical model is developed for studying the effects of gravity gradient torque on the attitude stability of a tumbling triaxial rigid satellite. Poisson equations are used to investigate the rotation of the satellite (which is in elliptical orbit about an attracting point mass) about its center of mass. An averaging method is employed to obtain an intermediate set of differential equations for the nonresonant, secular behavior of the osculating elements which describe the rotational motions of the satellite, and the averaged equations are then integrated to obtain long-term secular solutions for the osculating elements.

  3. A regularization method for solving the Poisson equation for mixed unbounded-periodic domains

    DEFF Research Database (Denmark)

    Spietz, Henrik Juul; Mølholm Hejlesen, Mads; Walther, Jens Honoré

    2018-01-01

    the regularized unbounded-periodic Green's functions can be implemented in an FFT-based Poisson solver to obtain a convergence rate corresponding to the regularization order of the Green's function. The high order is achieved without any additional computational cost from the conventional FFT-based Poisson solver...... and enables the calculation of the derivative of the solution to the same high order by direct spectral differentiation. We illustrate an application of the FFT-based Poisson solver by using it with a vortex particle mesh method for the approximation of incompressible flow for a problem with a single periodic...

  4. Geometric discretization of the multidimensional Dirac delta distribution - Application to the Poisson equation with singular source terms

    Science.gov (United States)

    Egan, Raphael; Gibou, Frédéric

    2017-10-01

    We present a discretization method for the multidimensional Dirac distribution. We show its applicability in the context of integration problems, and for discretizing Dirac-distributed source terms in Poisson equations with constant or variable diffusion coefficients. The discretization is cell-based and can thus be applied in a straightforward fashion to Quadtree/Octree grids. The method produces second-order accurate results for integration. Superlinear convergence is observed when it is used to model Dirac-distributed source terms in Poisson equations: the observed order of convergence is 2 or slightly smaller. The method is consistent with the discretization of Dirac delta distribution for codimension one surfaces presented in [1,2]. We present Quadtree/Octree construction procedures to preserve convergence and present various numerical examples, including multi-scale problems that are intractable with uniform grids.

  5. Linear augmented plane wave method for self-consistent calculations

    International Nuclear Information System (INIS)

    Takeda, T.; Kuebler, J.

    1979-01-01

    O.K. Andersen has recently introduced a linear augmented plane wave method (LAPW) for the calculation of electronic structure that was shown to be computationally fast. A more general formulation of an LAPW method is presented here. It makes use of a freely disposable number of eigenfunctions of the radial Schroedinger equation. These eigenfunctions can be selected in a self-consistent way. The present formulation also results in a computationally fast method. It is shown that Andersen's LAPW is obtained in a special limit from the present formulation. Self-consistent test calculations for copper show the present method to be remarkably accurate. As an application, scalar-relativistic self-consistent calculations are presented for the band structure of FCC lanthanum. (author)

  6. Self-consistent electrodynamic scattering in the symmetric Bragg case

    International Nuclear Information System (INIS)

    Campos, H.S.

    1988-01-01

    We have analyzed the symmetric Bragg case, introducing a model of self consistent scattering for two elliptically polarized beams. The crystal is taken as a set of mathematical planes, each of them defined by a surface density of dipoles. We have considered the mesofield and the epifield differently from that of the Ewald's theory and, we assumed a plane of dipoles and the associated fields as a self consistent scattering unit. The exact analytical treatment when applied to any two neighbouring planes, results in a general and self consistent Bragg's equation, in terms of the amplitude and phase variations. The generalized solution for the set of N planes was obtained after introducing an absorption factor in the incident radiation, in two ways: (i) the analytical one, through a rule of field similarity, which says that the incidence occurs in both faces of the all crystal planes and also, through a matricial development with the Chebyshev polynomials; (ii) using the numerical solution we calculated, iteratively, the reflectivity, the reflection phase, the transmissivity, the transmission phase and the energy. The results are showed through reflection and transmission curves, which are characteristics as from kinematical as dynamical theories. The conservation of the energy results from the Ewald's self consistency principle is used. In the absorption case, the results show that it is not the only cause for the asymmetric form in the reflection curves. The model contains basic elements for a unified, microscope, self consistent, vectorial and exact formulation for interpretating the X ray diffraction in perfect crystals. (author)

  7. Self-consistent asset pricing models

    Science.gov (United States)

    Malevergne, Y.; Sornette, D.

    2007-08-01

    We discuss the foundations of factor or regression models in the light of the self-consistency condition that the market portfolio (and more generally the risk factors) is (are) constituted of the assets whose returns it is (they are) supposed to explain. As already reported in several articles, self-consistency implies correlations between the return disturbances. As a consequence, the alphas and betas of the factor model are unobservable. Self-consistency leads to renormalized betas with zero effective alphas, which are observable with standard OLS regressions. When the conditions derived from internal consistency are not met, the model is necessarily incomplete, which means that some sources of risk cannot be replicated (or hedged) by a portfolio of stocks traded on the market, even for infinite economies. Analytical derivations and numerical simulations show that, for arbitrary choices of the proxy which are different from the true market portfolio, a modified linear regression holds with a non-zero value αi at the origin between an asset i's return and the proxy's return. Self-consistency also introduces “orthogonality” and “normality” conditions linking the betas, alphas (as well as the residuals) and the weights of the proxy portfolio. Two diagnostics based on these orthogonality and normality conditions are implemented on a basket of 323 assets which have been components of the S&P500 in the period from January 1990 to February 2005. These two diagnostics show interesting departures from dynamical self-consistency starting about 2 years before the end of the Internet bubble. Assuming that the CAPM holds with the self-consistency condition, the OLS method automatically obeys the resulting orthogonality and normality conditions and therefore provides a simple way to self-consistently assess the parameters of the model by using proxy portfolios made only of the assets which are used in the CAPM regressions. Finally, the factor decomposition with the

  8. A regularization method for solving the Poisson equation for mixed unbounded-periodic domains

    Science.gov (United States)

    Juul Spietz, Henrik; Mølholm Hejlesen, Mads; Walther, Jens Honoré

    2018-03-01

    Regularized Green's functions for mixed unbounded-periodic domains are derived. The regularization of the Green's function removes its singularity by introducing a regularization radius which is related to the discretization length and hence imposes a minimum resolved scale. In this way the regularized unbounded-periodic Green's functions can be implemented in an FFT-based Poisson solver to obtain a convergence rate corresponding to the regularization order of the Green's function. The high order is achieved without any additional computational cost from the conventional FFT-based Poisson solver and enables the calculation of the derivative of the solution to the same high order by direct spectral differentiation. We illustrate an application of the FFT-based Poisson solver by using it with a vortex particle mesh method for the approximation of incompressible flow for a problem with a single periodic and two unbounded directions.

  9. SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equation.

    Science.gov (United States)

    Xie, Yang; Ying, Jinyong; Xie, Dexuan

    2017-03-30

    SMPBS (Size Modified Poisson-Boltzmann Solvers) is a web server for computing biomolecular electrostatics using finite element solvers of the size modified Poisson-Boltzmann equation (SMPBE). SMPBE not only reflects ionic size effects but also includes the classic Poisson-Boltzmann equation (PBE) as a special case. Thus, its web server is expected to have a broader range of applications than a PBE web server. SMPBS is designed with a dynamic, mobile-friendly user interface, and features easily accessible help text, asynchronous data submission, and an interactive, hardware-accelerated molecular visualization viewer based on the 3Dmol.js library. In particular, the viewer allows computed electrostatics to be directly mapped onto an irregular triangular mesh of a molecular surface. Due to this functionality and the fast SMPBE finite element solvers, the web server is very efficient in the calculation and visualization of electrostatics. In addition, SMPBE is reconstructed using a new objective electrostatic free energy, clearly showing that the electrostatics and ionic concentrations predicted by SMPBE are optimal in the sense of minimizing the objective electrostatic free energy. SMPBS is available at the URL: smpbs.math.uwm.edu © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  10. A high-order immersed boundary discontinuous-Galerkin method for Poisson's equation with discontinuous coefficients and singular sources

    OpenAIRE

    Brandstetter, G; Govindjee, S

    2015-01-01

    © 2014 John Wiley & Sons, Ltd. We adopt a numerical method to solve Poisson's equation on a fixed grid with embedded boundary conditions, where we put a special focus on the accurate representation of the normal gradient on the boundary. The lack of accuracy in the gradient evaluation on the boundary is a common issue with low-order embedded boundary methods. Whereas a direct evaluation of the gradient is preferable, one typically uses post-processing techniques to improve the quality of th...

  11. Modeling and analysis of surface potential of single gate fully depleted SOI MOSFET using 2D-Poisson's equation

    Science.gov (United States)

    Mani, Prashant; Tyagi, Chandra Shekhar; Srivastav, Nishant

    2016-03-01

    In this paper the analytical solution of the 2D Poisson's equation for single gate Fully Depleted SOI (FDSOI) MOSFET's is derived by using a Green's function solution technique. The surface potential is calculated and the threshold voltage of the device is minimized for the low power consumption. Due to minimization of threshold voltage the short channel effect of device is suppressed and after observation we obtain the device is kink free. The structure and characteristics of SingleGate FDSOI MOSFET were matched by using MathCAD and silvaco respectively.

  12. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

    Energy Technology Data Exchange (ETDEWEB)

    Fisicaro, G., E-mail: giuseppe.fisicaro@unibas.ch; Goedecker, S. [Department of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel (Switzerland); Genovese, L. [University of Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Andreussi, O. [Institute of Computational Science, Università della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6904 Lugano (Switzerland); Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne (Switzerland); Marzari, N. [Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne (Switzerland)

    2016-01-07

    The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

  13. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

    International Nuclear Information System (INIS)

    Fisicaro, G.; Goedecker, S.; Genovese, L.; Andreussi, O.; Marzari, N.

    2016-01-01

    The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes

  14. Development of a Generalized Version of the Poisson-Nernst-Planck Equations Using the Hybrid Mixture Theory: Presentation of 2D Numerical Examples

    DEFF Research Database (Denmark)

    Johannesson, Björn

    2010-01-01

    A numerical scheme for the transient solution of generalized version of the Poisson-Nernst-Planck equations is presented. The finite element method is used to establish the coupled non-linear matrix system of equations capable of solving the present problem iteratively. The Poisson-Nernst-Planck ......A numerical scheme for the transient solution of generalized version of the Poisson-Nernst-Planck equations is presented. The finite element method is used to establish the coupled non-linear matrix system of equations capable of solving the present problem iteratively. The Poisson......-Nernst-Planck equations represent a set of diffusion equations for charged species, i.e. dissolved ions. These equations are coupled to the ‘internally’ induced electrical field and to the velocity field of the fluid. The Nernst-Planck equations describing the diffusion of the ionic species and the Gauss’ law in used are......, however, coupled in both directions. The governed set of equations is derived from a simplified version of the so-called hybrid mixture theory (HMT). This theory is a special version of the more ‘classical’ continuum mixture theories in the sense that it works with averaged equations at macro...

  15. Using PIV to determine relative pressures in a stenotic phantom under steady flow based on the pressure-poisson equation.

    Science.gov (United States)

    Khodarahmi, Iman; Shakeri, Mostafa; Sharp, M; Amini, Amir A

    2010-01-01

    Pressure gradient across a Gaussian-shaped 87% area stenosis phantom was estimated by solving the pressure Poisson equation (PPE) for a steady flow mimicking the blood flow through the human iliac artery. The velocity field needed to solve the pressure equation was obtained using particle image velocimetry (PIV). A steady flow rate of 46.9 ml/s was used, which corresponds to a Reynolds number of 188 and 595 at the inlet and stenosis throat, respectively (in the range of mean Reynolds number encountered in-vivo). In addition, computational fluid dynamics (CFD) simulation of the same flow was performed. Pressure drops across the stenosis predicted by PPE/PIV and CFD were compared with those measured by a pressure catheter transducer. RMS errors relative to the measurements were 17% and 10% for PPE/PIV and CFD, respectively.

  16. Multitier self-consistent G W +EDMFT

    Science.gov (United States)

    Nilsson, F.; Boehnke, L.; Werner, P.; Aryasetiawan, F.

    2017-09-01

    We discuss a parameter-free and computationally efficient ab initio simulation approach for moderately and strongly correlated materials, the multitier self-consistent G W +EDMFT method. This scheme treats different degrees of freedom, such as high-energy and low-energy bands, or local and nonlocal interactions, within appropriate levels of approximation, and provides a fully self-consistent description of correlation and screening effects in the solid. The ab initio input is provided by a one-shot G0W0 calculation, while the strong-correlation effects originating from narrow bands near the Fermi level are captured by a combined G W plus extended dynamical mean-field (EDMFT) treatment. We present the formalism and technical details of our implementation and discuss some general properties of the effective EDMFT impurity action. In particular, we show that the retarded impurity interactions can have noncausal features, while the physical observables, such as the screened interactions of the lattice system, remain causal. As a first application, we present ab initio simulation results for SrMoO3, which demonstrate the existence of prominent plasmon satellites in the spectral function not obtainable within LDA+DMFT, and provide further support for our recent reinterpretation of the satellite features in the related cubic perovskite SrVO3. We then turn to stretched sodium as a model system to explore the performance of the multitier self-consistent G W +EDMFT method in situations with different degrees of correlation. While the results for the physical lattice spacing a0 show that the scheme is not very accurate for electron-gas-like systems, because nonlocal corrections beyond G W are important, it does provide physically correct results in the intermediate correlation regime, and a Mott transition around a lattice spacing of 1.5 a0 . Remarkably, even though the Wannier functions in the stretched compound are less localized, and hence the bare interaction parameters

  17. Comment on 'On higher order corrections to gyrokinetic Vlasov-Poisson equations in the long wavelength limit' [Phys. Plasmas 16, 044506 (2009)

    International Nuclear Information System (INIS)

    Parra, Felix I.; Catto, Peter J.

    2009-01-01

    A recent publication [F. I. Parra and P. J. Catto, Plasma Phys. Controlled Fusion 50, 065014 (2008)] warned against the use of the lower order gyrokinetic Poisson equation at long wavelengths because the long wavelength, radial electric field must remain undetermined to the order the equation is obtained. Another reference [W. W. Lee and R. A. Kolesnikov, Phys. Plasmas 16, 044506 (2009)] criticizes these results by arguing that the higher order terms neglected in the most common gyrokinetic Poisson equation are formally smaller than the terms that are retained. This argument is flawed and ignores that the lower order terms, although formally larger, must cancel without determining the long wavelength, radial electric field. The reason for this cancellation is discussed. In addition, the origin of a nonlinear term present in the gyrokinetic Poisson equation [F. I. Parra and P. J. Catto, Plasma Phys. Controlled Fusion 50, 065014 (2008)] is explained.

  18. Conservation laws for a super G-J hierarchy with self-consistent sources

    Science.gov (United States)

    Wang, Hui; Xia, Tie-cheng

    2012-02-01

    Based on a well known super Lie algebra, a super integrable system is presented. Then, the super G-J hierarchy with self-consistent sources are obtained. Furthermore, we establish the infinitely many conservation laws for the integrable super G-J hierarchy. The methods derived by us can be generalized to other nonlinear equations hierarchies with self-consistent sources.

  19. Non linear self consistency of microtearing modes

    International Nuclear Information System (INIS)

    Garbet, X.; Mourgues, F.; Samain, A.

    1987-01-01

    The self consistency of a microtearing turbulence is studied in non linear regimes where the ergodicity of the flux lines determines the electron response. The current which sustains the magnetic perturbation via the Ampere law results from the combines action of the radial electric field in the frame where the island chains are static and of the thermal electron diamagnetism. Numerical calculations show that at usual values of β pol in Tokamaks the turbulence can create a diffusion coefficient of order ν th p 2 i where p i is the ion larmor radius and ν th the electron ion collision frequency. On the other hand, collisionless regimes involving special profiles of each mode near the resonant surface seem possible

  20. Self-Consistent Scattering and Transport Calculations

    Science.gov (United States)

    Hansen, S. B.; Grabowski, P. E.

    2015-11-01

    An average-atom model with ion correlations provides a compact and complete description of atomic-scale physics in dense, finite-temperature plasmas. The self-consistent ionic and electronic distributions from the model enable calculation of x-ray scattering signals and conductivities for material across a wide range of temperatures and densities. We propose a definition for the bound electronic states that ensures smooth behavior of these measurable properties under pressure ionization and compare the predictions of this model with those of less consistent models for Be, C, Al, and Fe. SNL is a multi-program laboratory managed and operated by Sandia Corp., a wholly owned subsidiary of Lockheed Martin Corp, for the U.S. DoE NNSA under contract DE-AC04-94AL85000. This work was supported by DoE OFES Early Career grant FWP-14-017426.

  1. Mean-field theory and self-consistent dynamo modeling

    International Nuclear Information System (INIS)

    Yoshizawa, Akira; Yokoi, Nobumitsu

    2001-12-01

    Mean-field theory of dynamo is discussed with emphasis on the statistical formulation of turbulence effects on the magnetohydrodynamic equations and the construction of a self-consistent dynamo model. The dynamo mechanism is sought in the combination of the turbulent residual-helicity and cross-helicity effects. On the basis of this mechanism, discussions are made on the generation of planetary magnetic fields such as geomagnetic field and sunspots and on the occurrence of flow by magnetic fields in planetary and fusion phenomena. (author)

  2. A self-consistent theory of the magnetic polaron

    International Nuclear Information System (INIS)

    Marvakov, D.I.; Kuzemsky, A.L.; Vlahov, J.P.

    1984-10-01

    A finite temperature self-consistent theory of magnetic polaron in the s-f model of ferromagnetic semiconductors is developed. The calculations are based on the novel approach of the thermodynamic two-time Green function methods. This approach consists in the introduction of the ''irreducible'' Green functions (IGF) and derivation of the exact Dyson equation and exact self-energy operator. It is shown that IGF method gives a unified and natural approach for a calculation of the magnetic polaron states by taking explicitly into account the damping effects and finite lifetime. (author)

  3. Applicability of self-consistent mean-field theory

    International Nuclear Information System (INIS)

    Guo Lu; Sakata, Fumihiko; Zhao Enguang

    2005-01-01

    Within the constrained Hartree-Fock (CHF) theory, an analytic condition is derived to estimate whether a concept of the self-consistent mean field is realized in the level repulsive region. The derived condition states that an iterative calculation of the CHF equation does not converge when the quantum fluctuations coming from two-body residual interaction and quadrupole deformation become larger than a single-particle energy difference between two avoided crossing orbits. By means of numerical calculation, it is shown that the analytic condition works well for a realistic case

  4. Response to Comment on 'On Higher-Order Corrections to Gyrokinetic Vlasov-Poisson Equations in the Long Wavelength Limit [Phys. Plasmas 16,044506 (2009)]'

    International Nuclear Information System (INIS)

    Lee, W.W.; Kolesnikov, R.A.

    2009-01-01

    We show in this Response that the nonlinear Poisson's equation in our original paper derived from the drift kinetic approach can be verified by using the nonlinear gyrokinetic Poisson's equation of Dubin et al. (Phys. Fluids 26, 3524 (1983)). This nonlinear contribution in φ 2 is indeed of the order of k # perpendicular# 4 in the long wavelength limit and remains finite for zero ion temperature, in contrast to the nonlinear term by Parra and Catto (Plasma Phys. Control. Fusion 50, 065014 (2008)), which is of the order of k # perpendicular# 2 and diverges for T i → 0. For comparison, the leading term for the gyrokinetic Poisson's equation in this limit is of the order of k # perpendicular# 2 φ.

  5. Self consistent field theory of virus assembly

    Science.gov (United States)

    Li, Siyu; Orland, Henri; Zandi, Roya

    2018-04-01

    The ground state dominance approximation (GSDA) has been extensively used to study the assembly of viral shells. In this work we employ the self-consistent field theory (SCFT) to investigate the adsorption of RNA onto positively charged spherical viral shells and examine the conditions when GSDA does not apply and SCFT has to be used to obtain a reliable solution. We find that there are two regimes in which GSDA does work. First, when the genomic RNA length is long enough compared to the capsid radius, and second, when the interaction between the genome and capsid is so strong that the genome is basically localized next to the wall. We find that for the case in which RNA is more or less distributed uniformly in the shell, regardless of the length of RNA, GSDA is not a good approximation. We observe that as the polymer–shell interaction becomes stronger, the energy gap between the ground state and first excited state increases and thus GSDA becomes a better approximation. We also present our results corresponding to the genome persistence length obtained through the tangent–tangent correlation length and show that it is zero in case of GSDA but is equal to the inverse of the energy gap when using SCFT.

  6. Self-consistent nuclear energy systems

    International Nuclear Information System (INIS)

    Shimizu, A.; Fujiie, Y.

    1995-01-01

    A concept of self-consistent energy systems (SCNES) has been proposed as an ultimate goal of the nuclear energy system in the coming centuries. SCNES should realize a stable and unlimited energy supply without endangering the human race and the global environment. It is defined as a system that realizes at least the following four objectives simultaneously: (a) energy generation -attain high efficiency in the utilization of fission energy; (b) fuel production - secure inexhaustible energy source: breeding of fissile material with the breeding ratio greater than one and complete burning of transuranium through recycling; (c) burning of radionuclides - zero release of radionuclides from the system: complete burning of transuranium and elimination of radioactive fission products by neutron capture reactions through recycling; (d) system safety - achieve system safety both for the public and experts: eliminate criticality-related safety issues by using natural laws and simple logic. This paper describes the concept of SCNES and discusses the feasibility of the system. Both ''neutron balance'' and ''energbalance'' of the system are introduced as the necessary conditions to be satisfied at least by SCNES. Evaluations made so far indicate that both the neutron balance and the energy balance can be realized by fast reactors but not by thermal reactors. Concerning the system safety, two safety concepts: ''self controllability'' and ''self-terminability'' are introduced to eliminate the criticality-related safety issues in fast reactors. (author)

  7. A finite-difference method for the variable coefficient Poisson equation on hierarchical Cartesian meshes

    Science.gov (United States)

    Raeli, Alice; Bergmann, Michel; Iollo, Angelo

    2018-02-01

    We consider problems governed by a linear elliptic equation with varying coefficients across internal interfaces. The solution and its normal derivative can undergo significant variations through these internal boundaries. We present a compact finite-difference scheme on a tree-based adaptive grid that can be efficiently solved using a natively parallel data structure. The main idea is to optimize the truncation error of the discretization scheme as a function of the local grid configuration to achieve second-order accuracy. Numerical illustrations are presented in two and three-dimensional configurations.

  8. A self-consistent spin-diffusion model for micromagnetics

    KAUST Repository

    Abert, Claas

    2016-12-17

    We propose a three-dimensional micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. In contrast to previous methods, we solve for the magnetization dynamics and the electric potential in a self-consistent fashion. This treatment allows for an accurate description of magnetization dependent resistance changes. Moreover, the presented algorithm describes both spin accumulation due to smooth magnetization transitions and due to material interfaces as in multilayer structures. The model and its finite-element implementation are validated by current driven motion of a magnetic vortex structure. In a second experiment, the resistivity of a magnetic multilayer structure in dependence of the tilting angle of the magnetization in the different layers is investigated. Both examples show good agreement with reference simulations and experiments respectively.

  9. Large-Time Behavior of Solutions to Vlasov-Poisson-Fokker-Planck Equations: From Evanescent Collisions to Diffusive Limit

    Science.gov (United States)

    Herda, Maxime; Rodrigues, L. Miguel

    2018-03-01

    The present contribution investigates the dynamics generated by the two-dimensional Vlasov-Poisson-Fokker-Planck equation for charged particles in a steady inhomogeneous background of opposite charges. We provide global in time estimates that are uniform with respect to initial data taken in a bounded set of a weighted L^2 space, and where dependencies on the mean-free path τ and the Debye length δ are made explicit. In our analysis the mean free path covers the full range of possible values: from the regime of evanescent collisions τ → ∞ to the strongly collisional regime τ → 0. As a counterpart, the largeness of the Debye length, that enforces a weakly nonlinear regime, is used to close our nonlinear estimates. Accordingly we pay a special attention to relax as much as possible the τ -dependent constraint on δ ensuring exponential decay with explicit τ -dependent rates towards the stationary solution. In the strongly collisional limit τ → 0, we also examine all possible asymptotic regimes selected by a choice of observation time scale. Here also, our emphasis is on strong convergence, uniformity with respect to time and to initial data in bounded sets of a L^2 space. Our proofs rely on a detailed study of the nonlinear elliptic equation defining stationary solutions and a careful tracking and optimization of parameter dependencies of hypocoercive/hypoelliptic estimates.

  10. Poisson's equations and Bernoulli's formula for a quantum gas confined in the cavity with a moving piston

    International Nuclear Information System (INIS)

    Nakamura, K.; Sobirov, Z.A.; Matrasulov, D.U.; Avazbaev, S.K.

    2012-01-01

    Full text: This talk is concerned with a nonequilibrium equation of states of an ideal quantum gas confined in the cavity under a moving piston with a small but finite velocity in the case that the cavity wall suddenly begins to move at time origin [1,2]. Confining to the thermally-isolated process, quantum non-adiabatic (QNA) contribution to Poisson's adiabatic equations and to Bernoulli's formula which bridges the pressure and internal energy is elucidated. We carry out a statistical mean of the non-adiabatic force operator found in our preceding paper [1] in both the low-temperature quantum-mechanical and high temperature quasi-classical regimes. The QNA contribution, which is proportional to square of the piston's velocity and to inverse of the longitudinal size of the cavity, has a coefficient dependent on temperature and gas density. The investigation is done for a unidirectionally-expanding 3-d rectangular parallelepiped cavity as well as its 1-d version. Its relevance in a realistic nano-scale heat engine is discussed. (authors) References: [1] K. Nakamura, S. K. Avazbaev, Z. A. Sobirov, D. U. Matrasulov, and T. Monnai, Phys. Rev. E 83, 041133 (2011). [2] K. Nakamura, Z.A. Sobirov, D.U. Matrasulov, and S.K. Avazbaev, preprint.

  11. AP-Cloud: Adaptive Particle-in-Cloud method for optimal solutions to Vlasov–Poisson equation

    International Nuclear Information System (INIS)

    Wang, Xingyu; Samulyak, Roman; Jiao, Xiangmin; Yu, Kwangmin

    2016-01-01

    We propose a new adaptive Particle-in-Cloud (AP-Cloud) method for obtaining optimal numerical solutions to the Vlasov–Poisson equation. Unlike the traditional particle-in-cell (PIC) method, which is commonly used for solving this problem, the AP-Cloud adaptively selects computational nodes or particles to deliver higher accuracy and efficiency when the particle distribution is highly non-uniform. Unlike other adaptive techniques for PIC, our method balances the errors in PDE discretization and Monte Carlo integration, and discretizes the differential operators using a generalized finite difference (GFD) method based on a weighted least square formulation. As a result, AP-Cloud is independent of the geometric shapes of computational domains and is free of artificial parameters. Efficient and robust implementation is achieved through an octree data structure with 2:1 balance. We analyze the accuracy and convergence order of AP-Cloud theoretically, and verify the method using an electrostatic problem of a particle beam with halo. Simulation results show that the AP-Cloud method is substantially more accurate and faster than the traditional PIC, and it is free of artificial forces that are typical for some adaptive PIC techniques.

  12. Self-Consistent Green Function Method in Nuclear Matter

    Directory of Open Access Journals (Sweden)

    Khaled S. A. Hassaneen

    2013-01-01

    Full Text Available Symmetric nuclear matter is studied within the Brueckner-Hartree-Fock (BHF approach and is extending to the self-consistent Green’s function (SCGF approach. Both approximations are based on realistic nucleon-nucleon interaction; that is, CD-Bonn potential is chosen. The single-particle energy and the equation of state (EOS are studied. The Fermi energy at the saturation point fulfills the Hugenholtz-Van Hove theorem. In comparison to the BHF approach, the binding energy is reduced and the EOS is stiffer. Both the SCGF and BHF approaches do not reproduce the correct saturation point. A simple contact interaction should be added to SCGF and BHF approaches to reproduce the empirical saturation point.

  13. Self-consistent modeling of amorphous silicon devices

    International Nuclear Information System (INIS)

    Hack, M.

    1987-01-01

    The authors developed a computer model to describe the steady-state behaviour of a range of amorphous silicon devices. It is based on the complete set of transport equations and takes into account the important role played by the continuous distribution of localized states in the mobility gap of amorphous silicon. Using one set of parameters they have been able to self-consistently simulate the current-voltage characteristics of p-i-n (or n-i-p) solar cells under illumination, the dark behaviour of field-effect transistors, p-i-n diodes and n-i-n diodes in both the ohmic and space charge limited regimes. This model also describes the steady-state photoconductivity of amorphous silicon, in particular, its dependence on temperature, doping and illumination intensity

  14. Mean fields and self consistent normal ordering of lattice spin and gauge field theories

    International Nuclear Information System (INIS)

    Ruehl, W.

    1986-01-01

    Classical Heisenberg spin models on lattices possess mean field theories that are well defined real field theories on finite lattices. These mean field theories can be self consistently normal ordered. This leads to a considerable improvement over standard mean field theory. This concept is carried over to lattice gauge theories. We construct first an appropriate real mean field theory. The equations determining the Gaussian kernel necessary for self-consistent normal ordering of this mean field theory are derived. (orig.)

  15. Self-consistent estimates of magnetic fields from reheating

    International Nuclear Information System (INIS)

    Calzetta, Esteban; Kandus, Alejandra

    2002-01-01

    We investigate the generation of primordial magnetic fields from stochastic currents created by the cosmological transition from inflation to reheating. We consider N charged scalar fields coupled to the electromagnetic field in a curved background and derive self-consistent equations for the evolution of the two point functions of the fields, which in the large-N limit give a decoupled set for the scalar and the electromagnetic functions. The main contribution to the electric current comes from the infrared portion of the spectrum of created particles, and in this limit the damping of the magnetic field is not due to normal conductivity but to London currents in the scalar field. For a given set of the physical parameters of the problem, we solved this equation numerically and found that, due to the fact that the London currents are oscillating, the field actually grows exponentially during the time interval in which our large-N limit equations are valid. Although for the chosen parameters the induced field is weak, the present uncertainties on their actual values leave open the possibility for higher intensities

  16. Self-consistent treatment of quark-quark interaction in MIT bag model

    CERN Document Server

    Simonis, V

    1997-01-01

    Some features of the MlT bag model are discussed with particular emphasis on static, spherical cavity approximation to the model. A self-consistent procedure for obtaining wave functions and calculating gluon exchange effects is proposed. The equations derived are similar to state-dependent relativistic Hartree-Fock equations. (author)

  17. Plasma Processes: A self-consistent kinetic modeling of a 1-D ...

    Indian Academy of Sciences (India)

    A self-consistent kinetic treatment is presented here, where the Boltzmann equation is solved for a particle conserving Krook collision operator. The resulting equations have been implemented numerically. The treatment solves for the entire quasineutral column, making no assumptions about mfp/, where mfp is the ...

  18. Self-consistent theory of a harmonic gyroklystron with a minimum Q cavity

    International Nuclear Information System (INIS)

    Tran, T.M.; Kreischer, K.E.; Temkin, R.J.

    1986-01-01

    In this paper, the energy extraction stage of the gyroklystron [in Advances in Electronics and Electron Physics, edited by C. Marton (Academic, New York, 1979), Vol. 1, pp. 1--54], with a minimum Q cavity is investigated by using a self-consistent radio-frequency (rf) field model. In the low-field, low-current limit, expressions for the self-consistent field and the resulting energy extraction efficiency are derived analytically for an arbitrary cyclotron harmonic number. To our knowledge, these are the first analytic results for the self-consistent field structure and efficiency of a gyrotron device. The large signal regime analysis is carried out by numerically integrating the coupled self-consistent equations. Several examples in this regime are presented

  19. Flows of non-smooth vector fields and degenerate elliptic equations with applications to the Vlasov-Poisson and semigeostrophic systems

    CERN Document Server

    Colombo, Maria

    2017-01-01

    The first part of the book is devoted to the transport equation for a given vector field, exploiting the lagrangian structure of solutions. It also treats the regularity of solutions of some degenerate elliptic equations, which appear in the eulerian counterpart of some transport models with congestion. The second part of the book deals with the lagrangian structure of solutions of the Vlasov-Poisson system, which describes the evolution of a system of particles under the self-induced gravitational/electrostatic field, and the existence of solutions of the semigeostrophic system, used in meteorology to describe the motion of large-scale oceanic/atmospheric flows.

  20. Renormalized perturbation theory: Vlasov-Poisson System, weak turbulence limit and gyrokinetics

    International Nuclear Information System (INIS)

    Zhang, Y.Z.; Mahajan, S.M.

    1987-10-01

    The Self-consistency of the renormalized perturbation theory is demonstrated by applying it to the Vlasov-Poisson System and showing that the theory has the correct weak turbulence limit. Energy conservation is proved to arbitrary high order for the electrostatic drift waves. The theory is applied to derive renormalized equations for a low-β gyrokinetic system. Comparison of our theory with other current theories is presented. 22 refs

  1. Accuracy assessment of the linear Poisson-Boltzmann equation and reparametrization of the OBC generalized Born model for nucleic acids and nucleic acid-protein complexes.

    Science.gov (United States)

    Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

    2015-04-05

    The generalized Born model in the Onufriev, Bashford, and Case (Onufriev et al., Proteins: Struct Funct Genet 2004, 55, 383) implementation has emerged as one of the best compromises between accuracy and speed of computation. For simulations of nucleic acids, however, a number of issues should be addressed: (1) the generalized Born model is based on a linear model and the linearization of the reference Poisson-Boltmann equation may be questioned for highly charged systems as nucleic acids; (2) although much attention has been given to potentials, solvation forces could be much less sensitive to linearization than the potentials; and (3) the accuracy of the Onufriev-Bashford-Case (OBC) model for nucleic acids depends on fine tuning of parameters. Here, we show that the linearization of the Poisson Boltzmann equation has mild effects on computed forces, and that with optimal choice of the OBC model parameters, solvation forces, essential for molecular dynamics simulations, agree well with those computed using the reference Poisson-Boltzmann model. © 2015 Wiley Periodicals, Inc.

  2. Fractional Poisson Fields and Martingales

    Science.gov (United States)

    Aletti, Giacomo; Leonenko, Nikolai; Merzbach, Ely

    2018-01-01

    We present new properties for the Fractional Poisson process (FPP) and the Fractional Poisson field on the plane. A martingale characterization for FPPs is given. We extend this result to Fractional Poisson fields, obtaining some other characterizations. The fractional differential equations are studied. We consider a more general Mixed-Fractional Poisson process and show that this process is the stochastic solution of a system of fractional differential-difference equations. Finally, we give some simulations of the Fractional Poisson field on the plane.

  3. Fractional Poisson Fields and Martingales

    Science.gov (United States)

    Aletti, Giacomo; Leonenko, Nikolai; Merzbach, Ely

    2018-02-01

    We present new properties for the Fractional Poisson process (FPP) and the Fractional Poisson field on the plane. A martingale characterization for FPPs is given. We extend this result to Fractional Poisson fields, obtaining some other characterizations. The fractional differential equations are studied. We consider a more general Mixed-Fractional Poisson process and show that this process is the stochastic solution of a system of fractional differential-difference equations. Finally, we give some simulations of the Fractional Poisson field on the plane.

  4. Doubly self-consistent field theory of grafted polymers under simple shear in steady state.

    Science.gov (United States)

    Suo, Tongchuan; Whitmore, Mark D

    2014-03-21

    We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.

  5. Doubly self-consistent field theory of grafted polymers under simple shear in steady state

    International Nuclear Information System (INIS)

    Suo, Tongchuan; Whitmore, Mark D.

    2014-01-01

    We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities

  6. Bending rigidities of surfactant bilayers using self-consistent field theory

    NARCIS (Netherlands)

    Leermakers, F.A.M.

    2013-01-01

    Self-consistent field (SCF) theory is used to find bending moduli of surfactant and lipid bilayers. Recently, we successfully applied low-memory search methods to solve the SCF equations. Using these we are now able to directly evaluate the Gaussian bending modulus for molecularly detailed models of

  7. A self-consistent kinetic modeling of a 1-D, bounded, plasma in ...

    Indian Academy of Sciences (India)

    Abstract. A self-consistent kinetic treatment is presented here, where the Boltzmann equation is solved for a particle ... This paper reports on the findings of a kinetic code that retains col- lisions and sources, models ..... was used in the runs reported in this paper, the source of particles is modified from the explicit source Л(Ъ).

  8. Total energy calculation of perovskite, BaTiO3, by self-consistent

    Indian Academy of Sciences (India)

    Unknown

    rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. ... share the paraelectric simple-cubic perovskite structure .... of neighbouring ions. In order to find the ground state, we solve the variation problem, minimizing Etot with respect to the coefficients, .*,λµ ic. The final equation is.

  9. Analysis of the gravitational coupled collisionless Boltzmann-poisson equations and numerical simulations of the formation of self-gravitating systems

    International Nuclear Information System (INIS)

    Roy, Fabrice

    2004-01-01

    We study the formation of self-gravitating systems and their properties by means of N-body simulations of gravitational collapse. First, we summarize the major analytical results concerning the collisionless Boltzmann equation and the Poisson's equation which describe the dynamics of collisionless gravitational systems. We present a study of some analytical solutions of this coupled system of equations. We then present the software used to perform the simulations. Some of this has been parallelized and implemented with the aid of MPI. For this reason we give a brief overview of it. Finally, we present the results of the numerical simulations. Analysis of these results allows us to explain some features of self-gravitating systems and the initial conditions needed to trigger the Antonov instability and the radial orbit instability. (author) [fr

  10. Self-consistent resummation scheme in scalar QED

    International Nuclear Information System (INIS)

    Carrington, M.E.

    1993-01-01

    In this paper we derive a resummation scheme that may be useful in the calculation of finite temperature processes that involve infrared-divergent diagrams. We discuss the inclusion of self-consistent vertices in calculations of diagrams with very soft external momenta. We work with scalar QED and show that the use of self-consistent vertices in the infrared limit of the retarded photon polarization tensor is equivalent to the resummation of dominant diagrams. To lowest order in an expansion about the parameter that is to be determined self-consistently, we find that the result is independent of this parameter and equal to the expression obtained with uncorrected lines and vertices. The motivation for this work is the hope that it will be possible to use this technique to perform self-consistent calculations beyond leading order

  11. Self-consistent calculation of electron density distribution in metals in HNC approximation

    Energy Technology Data Exchange (ETDEWEB)

    Stachowiak, H.; Boronski, E.; Banach, G. [Polska Akademia Nauk, Wroclaw (Poland). Inst. Niskich Temperatur i Badan Strukturalnych

    1997-12-01

    A nonlinear integro-differential equation is introduced for density amplitude of conduction electrons in simple metals as a consequence of the results obtained within the theory of liquids. The simplicity of this equation in comparison with the usual Kohn-Sham approach gives the possibility to determine the self- consistent density of conduction electrons without assuming a muffin-tin lattice potential. Calculations have been performed for lithium. Perspectives connected with this approach are discussed. (author). 8 refs, 2 figs.

  12. Self-consistent vertical transport calculations in AlxGa1-xN/GaN based resonant tunneling diode

    Science.gov (United States)

    Rached, A.; Bhouri, A.; Sakr, S.; Lazzari, J.-L.; Belmabrouk, H.

    2016-03-01

    The formation of two-dimensional electron gases (2DEGs) at AlxGa1-xN/GaN hexagonal double-barriers (DB) resonant tunneling diodes (RTD) is investigated by numerical self-consistent (SC) solutions of the coupled Schrödinger and Poisson equations. Spontaneous and piezoelectric effects across the material interfaces are rigorously taken into account. Conduction band profiles, band edges and corresponding envelope functions are calculated in the AlxGa1-xN/GaN structures and likened to those where no polarization effects are included. The combined effect of the polarization-induced bound charge and conduction band offsets between the hexagonal AlGaN and GaN results in the formation of 2DEGs on one side of the DB and a depletion region on the other side. Using the transfer matrix formalism, the vertical transport (J-V characteristics) in AlGaN/GaN RTDs is calculated with a fully SC calculation in the ballistic regime. Compared to standard calculations where the voltage drop along the structure is supposed to be linear, the SC method leads to strong quantitative changes in the J-V characteristics showing that the applied electric field varies significantly in the active region of the structure. The influences of the aluminum composition and the GaN(AlGaN) thickness layers on the evolution of the current characteristics are also self-consistently investigated and discussed. We show that the electrical characteristics are very sensitive to the potential barrier due to the interplay between the potential symmetry and the barrier height and width. More interestingly, we demonstrate that the figures of merit namely the peak-to-valley ratio (PVR) of GaN/AlGaN RTDs can be optimized by increasing the quantum well width.

  13. Self-consistent Green’s-function technique for surfaces and interfaces

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt; Rosengaard, N. M.

    1991-01-01

    We have implemented an efficient self-consistent Green’s-function technique for calculating ground-state properties of surfaces and interfaces, based on the linear-muffin-tin-orbitals method within the tight-binding representation. In this approach the interlayer interaction is extremely short...... ranged, and only a few layers close to the interface need be treated self-consistently via a Dyson equation. For semi-infinite jellium, the technique gives work functions and surface energies that are in excellent agreement with earlier calculations. For the bcc(110) surface of the alkali metals, we find...

  14. Nonstatic, self-consistent πN t matrix in nuclear matter

    International Nuclear Information System (INIS)

    Van Orden, J.W.

    1984-01-01

    In a recent paper, a calculation of the self-consistent πN t matrix in nuclear matter was presented. In this calculation the driving term of the self-consistent equation was chosen to be a static approximation to the free πN t matrix. In the present work, the earlier calculation is extended by using a nonstatic, fully-off-shell free πN t matrix as a starting point. Right-hand pole and cut contributions to the P-wave πN amplitudes are derived using a Low expansion and include effects due to recoil of the interacting πN system as well as the transformation from the πN c.m. frame to the nuclear rest frame. The self-consistent t-matrix equation is rewritten as two integral equations which modify the pole and cut contributions to the t matrix separately. The self-consistent πN t matrix is calculated in nuclear matter and a nonlocal optical potential is constructed from it. The resonant contribution to the optical potential is found to be broadened by 20% to 50% depending on pion momentum and is shifted upward in energy by approximately 10 MeV in comparison to the first-order optical potential. Modifications to the nucleon pole contribution are found to be negligible

  15. Self-consistency and coherent effects in nonlinear resonances

    International Nuclear Information System (INIS)

    Hofmann, I.; Franchetti, G.; Qiang, J.; Ryne, R. D.

    2003-01-01

    The influence of space charge on emittance growth is studied in simulations of a coasting beam exposed to a strong octupolar perturbation in an otherwise linear lattice, and under stationary parameters. We explore the importance of self-consistency by comparing results with a non-self-consistent model, where the space charge electric field is kept 'frozen-in' to its initial values. For Gaussian distribution functions we find that the 'frozen-in' model results in a good approximation of the self-consistent model, hence coherent response is practically absent and the emittance growth is self-limiting due to space charge de-tuning. For KV or waterbag distributions, instead, strong coherent response is found, which we explain in terms of absence of Landau damping

  16. Turbulence and self-consistent fields in plasmas

    International Nuclear Information System (INIS)

    Pesme, D.; DuBois, D.

    1981-01-01

    This paper is concerned with the role of self-consistency of the electric field in 1-D plasma turbulence. We first show that in the non-self consistent electric field problem excellent agreement is found between numerical experiments and quasilinear theory whenever the imposed electric field Fourier components have random phase. A discrepancy is exhibited between quasilinear prediction and numerical simulations in the self-consistent electric field case. This discrepancy is explained by the creation of a long correlation time of the electric field resulting from a strong wave-particle interaction. A comparison is made between quasilinear and renormalized propagator theories, and the Dupree Clump theory. These three theories are found to be self-contradictory in the regime of strong wave-particle interaction because they make an a priori quasigaussian assumption for the electric field

  17. Poisson Autoregression

    DEFF Research Database (Denmark)

    Fokianos, Konstantinos; Rahbek, Anders Christian; Tjøstheim, Dag

    This paper considers geometric ergodicity and likelihood based inference for linear and nonlinear Poisson autoregressions. In the linear case the conditional mean is linked linearly to its past values as well as the observed values of the Poisson process. This also applies to the conditional...... variance, implying an interpretation as an integer valued GARCH process. In a nonlinear conditional Poisson model, the conditional mean is a nonlinear function of its past values and a nonlinear function of past observations. As a particular example an exponential autoregressive Poisson model for time...... series is considered. Under geometric ergodicity the maximum likelihood estimators of the parameters are shown to be asymptotically Gaussian in the linear model. In addition we provide a consistent estimator of the asymptotic covariance, which is used in the simulations and the analysis of some...

  18. SOCIAL COMPARISON, SELF-CONSISTENCY AND THE PRESENTATION OF SELF.

    Science.gov (United States)

    MORSE, STANLEY J.; GERGEN, KENNETH J.

    TO DISCOVER HOW A PERSON'S (P) SELF-CONCEPT IS AFFECTED BY THE CHARACTERISTICS OF ANOTHER (O) WHO SUDDENLY APPEARS IN THE SAME SOCIAL ENVIRONMENT, SEVERAL QUESTIONNAIRES, INCLUDING THE GERGEN-MORSE (1967) SELF-CONSISTENCY SCALE AND HALF THE COOPERSMITH SELF-ESTEEM INVENTORY, WERE ADMINISTERED TO 78 UNDERGRADUATE MEN WHO HAD ANSWERED AN AD FOR WORK…

  19. Self consistent description of plasma equilibrium evolution in Tore Supra

    International Nuclear Information System (INIS)

    Blum, J.; Le Foll, J.; Leloup, C.

    1984-01-01

    A model is presented which describes in a self-consistent way the evolution of the plasma equilibrium in a Tokamak. Numerical simulations are presented for ohmic heating discharges, neutral beam injection, lower hybrid electron heating and current drive in Tore Supra. The various control systems (plasma current, shape and position, coil current sharing) are tested with the code. (author)

  20. The main features of self-consistent pressure profile formation

    NARCIS (Netherlands)

    Razumova, K. A.; Andreev, V. F.; Dnestrovskij, A. Y.; Kislov, A. Y.; Kirneva, N. A.; Lysenko, S. E.; Pavlov, Y. D.; Poznyak, V. I.; Shafranov, T. V.; Trukhina, E. V.; Zhuravlev, V. A.; Donne, A. J. H.; Hogeweij, G. M. D.

    2008-01-01

    The self-organization of a tokamak plasma is a fundamental turbulent plasma phenomenon, which leads to the formation of a self-consistent pressure profile. This phenomenon has been investigated in the T-10 tokamak in different experiments, excluding profiles with pronounced transport barriers. It

  1. Final Report Fermionic Symmetries and Self consistent Shell Model

    International Nuclear Information System (INIS)

    Zamick, Larry

    2008-01-01

    In this final report in the field of theoretical nuclear physics we note important accomplishments.We were confronted with 'anomoulous' magnetic moments by the experimetalists and were able to expain them. We found unexpected partial dynamical symmetries--completely unknown before, and were able to a large extent to expain them. The importance of a self consistent shell model was emphasized.

  2. A convergent 2D finite-difference scheme for the Dirac-Poisson system and the simulation of graphene

    KAUST Repository

    Brinkman, Daniel

    2014-01-01

    We present a convergent finite-difference scheme of second order in both space and time for the 2D electromagnetic Dirac equation. We apply this method in the self-consistent Dirac-Poisson system to the simulation of graphene. The model is justified for low energies, where the particles have wave vectors sufficiently close to the Dirac points. In particular, we demonstrate that our method can be used to calculate solutions of the Dirac-Poisson system where potentials act as beam splitters or Veselago lenses. © 2013 Elsevier Inc.

  3. Possible influence of the Kuramoto length in a photo-catalytic water splitting reaction revealed by Poisson-Nernst-Planck equations involving ionization in a weak electrolyte

    Science.gov (United States)

    Suzuki, Yohichi; Seki, Kazuhiko

    2018-03-01

    We studied ion concentration profiles and the charge density gradient caused by electrode reactions in weak electrolytes by using the Poisson-Nernst-Planck equations without assuming charge neutrality. In weak electrolytes, only a small fraction of molecules is ionized in bulk. Ion concentration profiles depend on not only ion transport but also the ionization of molecules. We considered the ionization of molecules and ion association in weak electrolytes and obtained analytical expressions for ion densities, electrostatic potential profiles, and ion currents. We found the case that the total ion density gradient was given by the Kuramoto length which characterized the distance over which an ion diffuses before association. The charge density gradient is characterized by the Debye length for 1:1 weak electrolytes. We discuss the role of these length scales for efficient water splitting reactions using photo-electrocatalytic electrodes.

  4. Poisson Autoregression

    DEFF Research Database (Denmark)

    Fokianos, Konstantinos; Rahbek, Anders Christian; Tjøstheim, Dag

    2009-01-01

    In this article we consider geometric ergodicity and likelihood-based inference for linear and nonlinear Poisson autoregression. In the linear case, the conditional mean is linked linearly to its past values, as well as to the observed values of the Poisson process. This also applies to the condi......In this article we consider geometric ergodicity and likelihood-based inference for linear and nonlinear Poisson autoregression. In the linear case, the conditional mean is linked linearly to its past values, as well as to the observed values of the Poisson process. This also applies...... to the conditional variance, making possible interpretation as an integer-valued generalized autoregressive conditional heteroscedasticity process. In a nonlinear conditional Poisson model, the conditional mean is a nonlinear function of its past values and past observations. As a particular example, we consider...... ergodicity proceeds via Markov theory and irreducibility. Finding transparent conditions for proving ergodicity turns out to be a delicate problem in the original model formulation. This problem is circumvented by allowing a perturbation of the model. We show that as the perturbations can be chosen...

  5. Self-consistent studies of magnetic thin film Ni (001)

    International Nuclear Information System (INIS)

    Wang, C.S.; Freeman, A.J.

    1979-01-01

    Advances in experimental methods for studying surface phenomena have provided the stimulus to develop theoretical methods capable of interpreting this wealth of new information. Of particular interest have been the relative roles of bulk and surface contributions since in several important cases agreement between experiment and bulk self-consistent (SC) calculations within the local spin density functional formalism (LSDF) is lacking. We discuss our recent extension of the (LSDF) approach to the study of thin films (slabs) and the role of surface effects on magnetic properties. Results are described for Ni (001) films using our new SC numerical basis set LCAO method. Self-consistency within the superposition of overlapping spherical atomic charge density model is obtained iteratively with the atomic configuration as the adjustable parameter. Results are presented for the electronic charge densities and local density of states. The origin and role of (magnetic) surface states is discussed by comparison with results of earlier bulk calculations

  6. Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

    DEFF Research Database (Denmark)

    Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans

    1995-01-01

    We present multiconfigurational self-consistent reaction field theory and implementation for solvent effects on a solute molecular system that is not in equilibrium with the outer solvent. The approach incorporates two different polarization vectors for studying the influence of the solvent....... The solute, an atom, a molecule or a supermolecule, is assumed to be surrounded by a linear, homogeneous medium described by two polarization vector fields, the optical polarization vector and the inertial polarization vector fields. The optical polarization vector is always in equilibrium with the actual...... states influenced by the two types of polarization vectors. The general treatment of the correlation problem through the use of complete and restricted active space methodologies makes the present multiconfigurational self-consistent reaction field approach general in that it can handle any type of state...

  7. Self-consistent T-matrix theory of superconductivity

    Czech Academy of Sciences Publication Activity Database

    Šopík, B.; Lipavský, Pavel; Männel, M.; Morawetz, K.; Matlock, P.

    2011-01-01

    Roč. 84, č. 9 (2011), 094529/1-094529/13 ISSN 1098-0121 R&D Projects: GA ČR GAP204/10/0212; GA ČR(CZ) GAP204/11/0015 Institutional research plan: CEZ:AV0Z10100521 Keywords : superconductivity * T-matrix * superconducting gap * restricted self-consistency Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011

  8. Solution of elliptic partial differential equations by fast Poisson solvers using a local relaxation factor. 2: Two-step method

    Science.gov (United States)

    Chang, S. C.

    1986-01-01

    A two-step semidirect procedure is developed to accelerate the one-step procedure described in NASA TP-2529. For a set of constant coefficient model problems, the acceleration factor increases from 1 to 2 as the one-step procedure convergence rate decreases from + infinity to 0. It is also shown numerically that the two-step procedure can substantially accelerate the convergence of the numerical solution of many partial differential equations (PDE's) with variable coefficients.

  9. Poisson Autoregression

    DEFF Research Database (Denmark)

    Fokianos, Konstantinos; Rahbæk, Anders; Tjøstheim, Dag

    This paper considers geometric ergodicity and likelihood based inference for linear and nonlinear Poisson autoregressions. In the linear case the conditional mean is linked linearly to its past values as well as the observed values of the Poisson process. This also applies to the conditional...... proceeds via Markov theory and irreducibility. Finding transparent conditions for proving ergodicity turns out to be a delicate problem in the original model formulation. This problem is circumvented by allowing a perturbation of the model. We show that as the perturbations can be chosen to be arbitrarily...

  10. Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations

    DEFF Research Database (Denmark)

    Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa

    2001-01-01

    Computationally tractable expressions for the evaluation of the linear response function in the multiconfigurational self-consistent field approximation were derived and implemented. The finite lifetime of the electronically excited states was considered and the linear response function was shown...... to be convergent in the whole frequency region. This was achieved through the incorporation of phenomenological damping factors that lead to complex response function values....

  11. Self-consistent collisional-radiative model for hydrogen atoms: Atom–atom interaction and radiation transport

    International Nuclear Information System (INIS)

    Colonna, G.; Pietanza, L.D.; D’Ammando, G.

    2012-01-01

    Graphical abstract: Self-consistent coupling between radiation, state-to-state kinetics, electron kinetics and fluid dynamics. Highlight: ► A CR model of shock-wave in hydrogen plasma has been presented. ► All equations have been coupled self-consistently. ► Non-equilibrium electron and level distributions are obtained. ► The results show non-local effects and non-equilibrium radiation. - Abstract: A collisional-radiative model for hydrogen atom, coupled self-consistently with the Boltzmann equation for free electrons, has been applied to model a shock tube. The kinetic model has been completed considering atom–atom collisions and the vibrational kinetics of the ground state of hydrogen molecules. The atomic level kinetics has been also coupled with a radiative transport equation to determine the effective adsorption and emission coefficients and non-local energy transfer.

  12. Self-consistent perturbation expansion for Bose-Einstein condensates satisfying Goldstone's theorem and conservation laws

    International Nuclear Information System (INIS)

    Kita, Takafumi

    2009-01-01

    Quantum-field-theoretic descriptions of interacting condensed bosons have suffered from the lack of self-consistent approximation schemes satisfying Goldstone's theorem and dynamical conservation laws simultaneously. We present a procedure to construct such approximations systematically by using either an exact relation for the interaction energy or the Hugenholtz-Pines relation to express the thermodynamic potential in a Luttinger-Ward form. Inspection of the self-consistent perturbation expansion up to the third order with respect to the interaction shows that the two relations yield a unique identical result at each order, reproducing the conserving-gapless mean-field theory [T. Kita, J. Phys. Soc. Jpn. 74, 1891 (2005)] as the lowest-order approximation. The uniqueness implies that the series becomes exact when infinite terms are retained. We also derive useful expressions for the entropy and superfluid density in terms of Green's function and a set of real-time dynamical equations to describe thermalization of the condensate.

  13. Real-space Kerker method for self-consistent calculation using non-orthogonal basis functions

    International Nuclear Information System (INIS)

    Shiihara, Yoshinori; Kuwazuru, Osamu; Yoshikawa, Nobuhiro

    2008-01-01

    We have proposed the real-space Kerker method for fast self-consistent-field calculations in real-space approaches using non-orthogonal basis functions. In large-scale systems with many atoms, the Kerker method is a very efficient way to prevent charge sloshing, which induces numerical instability during the self-consistent iterations. We construct the Kerker preconditioning matrix with non-orthogonal basis functions and the preconditioning is performed by solving linear equations. The proposed real-space Kerker method is identical to the method in reciprocal space, with the following two advantages: (i) the method is suitable for massively parallel computation since it does not use the fast Fourier transform. (ii) The preconditioning is performed in an acceptable computational time since time-consuming integration, including the exponential kernel, need not be performed, unlike the method used by Manninen et al (1975 Phys. Rev. B 12 4012)

  14. Self-consistent potential variations in magnetic wells

    International Nuclear Information System (INIS)

    Kesner, J.; Knorr, G.; Nicholson, D.R.

    1981-01-01

    Self-consistent electrostatic potential variations are considered in a spatial region of weak magnetic field, as in the proposed tandem mirror thermal barriers (with no trapped ions). For some conditions, equivalent to ion distributions with a sufficiently high net drift speed along the magnetic field, the desired potential depressions are found. When the net drift speed is not high enough, potential depressions are found only in combination with strong electric fields on the boundaries of the system. These potential depressions are not directly related to the magnetic field depression. (author)

  15. Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

    DEFF Research Database (Denmark)

    Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans

    1995-01-01

    We present multiconfigurational self-consistent reaction field theory and implementation for solvent effects on a solute molecular system that is not in equilibrium with the outer solvent. The approach incorporates two different polarization vectors for studying the influence of the solvent......, open-shell, excited, and transition states. We demonstrate the theory by computing solvatochromatic shifts in optical/UV spectra of some small molecules and electron ionization and electron detachment energies of the benzene molecule. It is shown that the dependency of the solvent induced affinity...

  16. Self-consistent calculation of 208Pb spectrum

    International Nuclear Information System (INIS)

    Pal'chik, V.V.; Pyatov, N.I.; Fayans, S.A.

    1981-01-01

    The self-consistent model with exact accounting for one-particle continuum is applied to calculate all discrete particle-hole natural parity states with 2 208 Pb nucleus (up to the neutron emission threshold, 7.4 MeV). Contributions to the energy-weighted sum rules S(EL) of the first collective levels and total contributions of all discrete levels are evaluated. Most strongly the collectivization is manifested for octupole states. With multipolarity growth L contributions of discrete levels are sharply reduced. The results are compared with other models and the experimental data obtained in (e, e'), (p, p') reactions and other data [ru

  17. A Self-consistent Model of the Solar Tachocline

    Science.gov (United States)

    Wood, T. S.; Brummell, N. H.

    2018-02-01

    We present a local but fully nonlinear model of the solar tachocline, using three-dimensional direct numerical simulations. The tachocline forms naturally as a statistically steady balance between Coriolis, pressure, buoyancy, and Lorentz forces beneath a turbulent convection zone. Uniform rotation is maintained in the radiation zone by a primordial magnetic field, which is confined by meridional flows in the tachocline and convection zone. Such balanced dynamics has previously been found in idealized laminar models, but never in fully self-consistent numerical simulations.

  18. Poisson hierarchy of discrete strings

    Energy Technology Data Exchange (ETDEWEB)

    Ioannidou, Theodora, E-mail: ti3@auth.gr [Faculty of Civil Engineering, School of Engineering, Aristotle University of Thessaloniki, 54249, Thessaloniki (Greece); Niemi, Antti J., E-mail: Antti.Niemi@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 803, S-75108, Uppsala (Sweden); Laboratoire de Mathematiques et Physique Theorique CNRS UMR 6083, Fédération Denis Poisson, Université de Tours, Parc de Grandmont, F37200, Tours (France); Department of Physics, Beijing Institute of Technology, Haidian District, Beijing 100081 (China)

    2016-01-28

    The Poisson geometry of a discrete string in three dimensional Euclidean space is investigated. For this the Frenet frames are converted into a spinorial representation, the discrete spinor Frenet equation is interpreted in terms of a transfer matrix formalism, and Poisson brackets are introduced in terms of the spinor components. The construction is then generalised, in a self-similar manner, into an infinite hierarchy of Poisson algebras. As an example, the classical Virasoro (Witt) algebra that determines reparametrisation diffeomorphism along a continuous string, is identified as a particular sub-algebra, in the hierarchy of the discrete string Poisson algebra. - Highlights: • Witt (classical Virasoro) algebra is derived in the case of discrete string. • Infinite dimensional hierarchy of Poisson bracket algebras is constructed for discrete strings. • Spinor representation of discrete Frenet equations is developed.

  19. Poisson hierarchy of discrete strings

    International Nuclear Information System (INIS)

    Ioannidou, Theodora; Niemi, Antti J.

    2016-01-01

    The Poisson geometry of a discrete string in three dimensional Euclidean space is investigated. For this the Frenet frames are converted into a spinorial representation, the discrete spinor Frenet equation is interpreted in terms of a transfer matrix formalism, and Poisson brackets are introduced in terms of the spinor components. The construction is then generalised, in a self-similar manner, into an infinite hierarchy of Poisson algebras. As an example, the classical Virasoro (Witt) algebra that determines reparametrisation diffeomorphism along a continuous string, is identified as a particular sub-algebra, in the hierarchy of the discrete string Poisson algebra. - Highlights: • Witt (classical Virasoro) algebra is derived in the case of discrete string. • Infinite dimensional hierarchy of Poisson bracket algebras is constructed for discrete strings. • Spinor representation of discrete Frenet equations is developed.

  20. Fully self-consistent GW calculations for molecules

    DEFF Research Database (Denmark)

    Rostgaard, Carsten; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

    2010-01-01

    We calculate single-particle excitation energies for a series of 34 molecules using fully self-consistent GW, one-shot G0W0, Hartree-Fock (HF), and hybrid density-functional theory (DFT). All calculations are performed within the projector-augmented wave method using a basis set of Wannier...... functions augmented by numerical atomic orbitals. The GW self-energy is calculated on the real frequency axis including its full frequency dependence and off-diagonal matrix elements. The mean absolute error of the ionization potential (IP) with respect to experiment is found to be 4.4, 2.6, 0.8, 0.4, and 0.......5 eV for DFT-PBE, DFT-PBE0, HF, G0W0[HF], and self-consistent GW, respectively. This shows that although electronic screening is weak in molecular systems, its inclusion at the GW level reduces the error in the IP by up to 50% relative to unscreened HF. In general GW overscreens the HF energies...

  1. Self-consistent viscous heating of rapidly compressed turbulence

    Science.gov (United States)

    Campos, Alejandro; Morgan, Brandon

    2017-11-01

    Given turbulence subjected to infinitely rapid deformations, linear terms representing interactions between the mean flow and the turbulence dictate the evolution of the flow, whereas non-linear terms corresponding to turbulence-turbulence interactions are safely ignored. For rapidly deformed flows where the turbulence Reynolds number is not sufficiently large, viscous effects can't be neglected and tend to play a prominent role, as shown in the study of Davidovits & Fisch (2016). For such a case, the rapid increase of viscosity in a plasma-as compared to the weaker scaling of viscosity in a fluid-leads to the sudden viscous dissipation of turbulent kinetic energy. As shown in Davidovits & Fisch, increases in temperature caused by the direct compression of the plasma drive sufficiently large values of viscosity. We report on numerical simulations of turbulence where the increase in temperature is the result of both the direct compression (an inviscid mechanism) and the self-consistent viscous transfer of energy from the turbulent scales towards the thermal energy. A comparison between implicit large-eddy simulations against well-resolved direct numerical simulations is included to asses the effect of the numerical and subgrid-scale dissipation on the self-consistent viscous This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  2. Simulations of Turbulence in Tokamak Edge and Effects of Self-Consistent Zonal Flows

    Science.gov (United States)

    Cohen, Bruce; Umansky, Maxim

    2013-10-01

    Progress is reported on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge. This extends previous work to include self-consistent zonal flows and their effects. The previous work addressed simulation of L-mode tokamak edge turbulence using the turbulence code BOUT that solves Braginskii-based plasma fluid equations in tokamak edge domain. The calculations use realistic single-null geometry and plasma parameters of the DIII-D tokamak and produce fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.

  3. Self-consistent, relativistic, ferromagnetic band structure of gadolinium

    International Nuclear Information System (INIS)

    Harmon, B.N.; Schirber, J.; Koelling, D.D.

    1977-01-01

    An initial self-consistent calculation of the ground state magnetic band structure of gadolinium is described. A linearized APW method was used which included all single particle relativistic effects except spin-orbit coupling. The spin polarized potential was obtained in the muffin-tin form using the local spin density approximation for exchange and correlation. The most striking and unorthodox aspect of the results is the position of the 4f spin-down ''bands'' which are required to float just on top of the Fermi level in order to obtain convergence. If the 4f states (l = 3 resonance) are removed from the occupied region of the conduction bands the magnetic moment is approximately .75 μ/sub B//atom; however, as the 4f spin-down states are allowed to find their own position they hybridize with the conduction bands at the Fermi level and the moment becomes smaller. Means of improving the calculation are discussed

  4. Self-Consistent Dynamical Model of the Broad Line Region

    International Nuclear Information System (INIS)

    Czerny, Bozena; Li, Yan-Rong; Sredzinska, Justyna; Hryniewicz, Krzysztof; Panda, Swayam; Wildy, Conor; Karas, Vladimir

    2017-01-01

    We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency) and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.

  5. Self-consistent Langmuir waves in resonantly driven thermal plasmas

    International Nuclear Information System (INIS)

    Lindberg, R. R.; Charman, A. E.; Wurtele, J. S.

    2007-01-01

    The longitudinal dynamics of a resonantly driven Langmuir wave are analyzed in the limit that the growth of the electrostatic wave is slow compared to the bounce frequency. Using simple physical arguments, the nonlinear distribution function is shown to be nearly invariant in the canonical particle action, provided both a spatially uniform term and higher-order spatial harmonics are included along with the fundamental in the longitudinal electric field. Requirements of self-consistency with the electrostatic potential yield the basic properties of the nonlinear distribution function, including a frequency shift that agrees closely with driven, electrostatic particle simulations over a range of temperatures. This extends earlier work on nonlinear Langmuir waves by Morales and O'Neil [G. J. Morales and T. M. O'Neil, Phys. Rev. Lett. 28, 417 (1972)] and Dewar [R. L. Dewar, Phys. Plasmas 15, 712 (1972)], and could form the basis of a reduced kinetic treatment of plasma dynamics for accelerator applications or Raman backscatter

  6. Self-consistent simulation of the CSR effect

    International Nuclear Information System (INIS)

    Li, R.; Bohn, C.L.; Bisogano, J.J.

    1998-01-01

    When a microbunch with high charge traverses a curved trajectory, the curvature-induced bunch self-interaction, by way of coherent synchrotron radiation (CSR) and space-charge forces, may cause serious emittance degradation. In this paper, the authors present a self-consistent simulation for the study of the impact of CSR on beam optics. The dynamics of the bunch under the influence of the CSR forces is simulated using macroparticles, where the CSR force in turn depends on the history of bunch dynamics in accordance with causality. The simulation is benchmarked with analytical results obtained for a rigid-line bunch. Here they present the algorithm used in the simulation, along with the simulation results obtained for bending systems in the Jefferson Lab (JLab) free-electron-laser (FEL) lattice

  7. Self-Consistent Dynamical Model of the Broad Line Region

    Energy Technology Data Exchange (ETDEWEB)

    Czerny, Bozena [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Li, Yan-Rong [Key Laboratory for Particle Astrophysics, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing (China); Sredzinska, Justyna; Hryniewicz, Krzysztof [Copernicus Astronomical Center, Polish Academy of Sciences, Warsaw (Poland); Panda, Swayam [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Copernicus Astronomical Center, Polish Academy of Sciences, Warsaw (Poland); Wildy, Conor [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Karas, Vladimir, E-mail: bcz@cft.edu.pl [Astronomical Institute, Czech Academy of Sciences, Prague (Czech Republic)

    2017-06-22

    We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency) and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.

  8. Self-consistent Hartree-Fock approach for interacting bosons in optical lattices

    Science.gov (United States)

    Lü, Qin-Qin; Patton, Kelly R.; Sheehy, Daniel E.

    2014-12-01

    A theoretical study of interacting bosons in a periodic optical lattice is presented. Instead of the commonly used tight-binding approach (applicable near the Mott-insulating regime of the phase diagram), the present work starts from the exact single-particle states of bosons in a cubic optical lattice, satisfying the Mathieu equation, an approach that can be particularly useful at large boson fillings. The effects of short-range interactions are incorporated using a self-consistent Hartree-Fock approximation, and predictions for experimental observables such as the superfluid transition temperature, condensate fraction, and boson momentum distribution are presented.

  9. Locally self-consistent Green’s function approach to the electronic structure problem

    DEFF Research Database (Denmark)

    Abrikosov, I.A.; Simak, S.I.; Johansson, B.

    1997-01-01

    The locally self-consistent Green's function (LSGF) method is an order-N method for calculation of the electronic structure of systems with an arbitrary distribution of atoms of different kinds on an underlying crystal lattice. For each atom Dyson's equation is used to solve the electronic multiple...... scattering problem in a local interaction zone (LIZ) embedded in an effective medium judiciously chosen to minimize the size of the, LIZ. The excellent real-space convergence of the LSGF calculations and the reliability of its results are demonstrated for a broad spectrum of metallic alloys with different...

  10. The concept of coupling impedance in the self-consistent plasma wake field excitation

    International Nuclear Information System (INIS)

    Fedele, R.; Akhter, T.; De Nicola, S.; Migliorati, M.; Marocchino, A.; Massimo, F.; Palumbo, L.

    2016-01-01

    Within the framework of the Vlasov–Maxwell system of equations, we describe the self-consistent interaction of a relativistic charged-particle beam with the surroundings while propagating through a plasma-based acceleration device. This is done in terms of the concept of coupling (longitudinal) impedance in full analogy with the conventional accelerators. It is shown that also here the coupling impedance is a very useful tool for the Nyquist-type stability analysis. Examples of specific physical situations are finally illustrated.

  11. The Schroedinger-Poisson equations as the large-N limit of the Newtonian N-body system. Applications to the large scale dark matter dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Briscese, Fabio [Northumbria University, Department of Mathematics, Physics and Electrical Engineering, Newcastle upon Tyne (United Kingdom); Citta Universitaria, Istituto Nazionale di Alta Matematica Francesco Severi, Gruppo Nazionale di Fisica Matematica, Rome (Italy)

    2017-09-15

    In this paper it is argued how the dynamics of the classical Newtonian N-body system can be described in terms of the Schroedinger-Poisson equations in the large N limit. This result is based on the stochastic quantization introduced by Nelson, and on the Calogero conjecture. According to the Calogero conjecture, the emerging effective Planck constant is computed in terms of the parameters of the N-body system as ℎ ∝ M{sup 5/3}G{sup 1/2}(N/ left angle ρ right angle){sup 1/6}, where is G the gravitational constant, N and M are the number and the mass of the bodies, and left angle ρ right angle is their average density. The relevance of this result in the context of large scale structure formation is discussed. In particular, this finding gives a further argument in support of the validity of the Schroedinger method as numerical double of the N-body simulations of dark matter dynamics at large cosmological scales. (orig.)

  12. On the Derivation of Highest-Order Compact Finite Difference Schemes for the One- and Two-Dimensional Poisson Equation with Dirichlet Boundary Conditions

    KAUST Repository

    Settle, Sean O.

    2013-01-01

    The primary aim of this paper is to answer the question, What are the highest-order five- or nine-point compact finite difference schemes? To answer this question, we present several simple derivations of finite difference schemes for the one- and two-dimensional Poisson equation on uniform, quasi-uniform, and nonuniform face-to-face hyperrectangular grids and directly prove the existence or nonexistence of their highest-order local accuracies. Our derivations are unique in that we do not make any initial assumptions on stencil symmetries or weights. For the one-dimensional problem, the derivation using the three-point stencil on both uniform and nonuniform grids yields a scheme with arbitrarily high-order local accuracy. However, for the two-dimensional problem, the derivation using the corresponding five-point stencil on uniform and quasi-uniform grids yields a scheme with at most second-order local accuracy, and on nonuniform grids yields at most first-order local accuracy. When expanding the five-point stencil to the nine-point stencil, the derivation using the nine-point stencil on uniform grids yields at most sixth-order local accuracy, but on quasi- and nonuniform grids yields at most fourth- and third-order local accuracy, respectively. © 2013 Society for Industrial and Applied Mathematics.

  13. Self-consistent Maxwell-Bloch theory of quantum-dot-population switching in photonic crystals

    International Nuclear Information System (INIS)

    Takeda, Hiroyuki; John, Sajeev

    2011-01-01

    We theoretically demonstrate the population switching of quantum dots (QD's), modeled as two-level atoms in idealized one-dimensional (1D) and two-dimensional (2D) photonic crystals (PC's) by self-consistent solution of the Maxwell-Bloch equations. In our semiclassical theory, energy states of the electron are quantized, and electron dynamics is described by the atomic Bloch equation, while electromagnetic waves satisfy the classical Maxwell equations. Near a waveguide cutoff in a photonic band gap, the local electromagnetic density of states (LDOS) and spontaneous emission rates exhibit abrupt changes with frequency, enabling large QD population inversion driven by both continuous and pulsed optical fields. We recapture and generalize this ultrafast population switching using the Maxwell-Bloch equations. Radiative emission from the QD is obtained directly from the surrounding PC geometry using finite-difference time-domain simulation of the electromagnetic field. The atomic Bloch equations provide a source term for the electromagnetic field. The total electromagnetic field, consisting of the external input and radiated field, drives the polarization components of the atomic Bloch vector. We also include a microscopic model for phonon dephasing of the atomic polarization and nonradiative decay caused by damped phonons. Our self-consistent theory captures stimulated emission and coherent feedback effects of the atomic Mollow sidebands, neglected in earlier treatments. This leads to remarkable high-contrast QD-population switching with relatively modest (factor of 10) jump discontinuities in the electromagnetic LDOS. Switching is demonstrated in three separate models of QD's placed (i) in the vicinity of a band edge of a 1D PC, (ii) near a cutoff frequency in a bimodal waveguide channel of a 2D PC, and (iii) in the vicinity of a localized defect mode side coupled to a single-mode waveguide channel in a 2D PC.

  14. A new mixed self-consistent field procedure

    Science.gov (United States)

    Alvarez-Ibarra, A.; Köster, A. M.

    2015-10-01

    A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is developed, implemented and benchmarked in the framework of auxiliary density functional theory (ADFT). The so-called mixed self-consistent field (mixed SCF) divides the computationally costly ERIs in two sets: far-field and near-field. Far-field ERIs are calculated using the newly developed double asymptotic expansion as in the direct SCF scheme. Near-field ERIs are calculated only once prior to the SCF procedure and stored in memory, as in the conventional SCF scheme. Hence the name, mixed SCF. The implementation is particularly powerful when used in parallel architectures, since all RAM available are used for near-field ERI storage. In addition, the efficient distribution algorithm performs minimal intercommunication operations between processors, avoiding a potential bottleneck. One-, two- and three-dimensional systems are used for benchmarking, showing substantial time reduction in the ERI calculation for all of them. A Born-Oppenheimer molecular dynamics calculation for the Na+55 cluster is also shown in order to demonstrate the speed-up for small systems achievable with the mixed SCF. Dedicated to Sourav Pal on the occasion of his 60th birthday.

  15. First principles molecular dynamics without self-consistent field optimization

    International Nuclear Information System (INIS)

    Souvatzis, Petros; Niklasson, Anders M. N.

    2014-01-01

    We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations

  16. The self-consistent field model for Fermi systems with account of three-body interactions

    Directory of Open Access Journals (Sweden)

    Yu.M. Poluektov

    2015-12-01

    Full Text Available On the basis of a microscopic model of self-consistent field, the thermodynamics of the many-particle Fermi system at finite temperatures with account of three-body interactions is built and the quasiparticle equations of motion are obtained. It is shown that the delta-like three-body interaction gives no contribution into the self-consistent field, and the description of three-body forces requires their nonlocality to be taken into account. The spatially uniform system is considered in detail, and on the basis of the developed microscopic approach general formulas are derived for the fermion's effective mass and the system's equation of state with account of contribution from three-body forces. The effective mass and pressure are numerically calculated for the potential of "semi-transparent sphere" type at zero temperature. Expansions of the effective mass and pressure in powers of density are obtained. It is shown that, with account of only pair forces, the interaction of repulsive character reduces the quasiparticle effective mass relative to the mass of a free particle, and the attractive interaction raises the effective mass. The question of thermodynamic stability of the Fermi system is considered and the three-body repulsive interaction is shown to extend the region of stability of the system with the interparticle pair attraction. The quasiparticle energy spectrum is calculated with account of three-body forces.

  17. Self-consistent modeling of plasma response to impurity spreading from intense localized source

    International Nuclear Information System (INIS)

    Koltunov, Mikhail

    2012-07-01

    Non-hydrogen impurities unavoidably exist in hot plasmas of present fusion devices. They enter it intrinsically, due to plasma interaction with the wall of vacuum vessel, as well as are seeded for various purposes deliberately. Normally, the spots where injected particles enter the plasma are much smaller than its total surface. Under such conditions one has to expect a significant modification of local plasma parameters through various physical mechanisms, which, in turn, affect the impurity spreading. Self-consistent modeling of interaction between impurity and plasma is, therefore, not possible with linear approaches. A model based on the fluid description of electrons, main and impurity ions, and taking into account the plasma quasi-neutrality, Coulomb collisions of background and impurity charged particles, radiation losses, particle transport to bounding surfaces, is elaborated in this work. To describe the impurity spreading and the plasma response self-consistently, fluid equations for the particle, momentum and energy balances of various plasma components are solved by reducing them to ordinary differential equations for the time evolution of several parameters characterizing the solution in principal details: the magnitudes of plasma density and plasma temperatures in the regions of impurity localization and the spatial scales of these regions. The results of calculations for plasma conditions typical in tokamak experiments with impurity injection are presented. A new mechanism for the condensation phenomenon and formation of cold dense plasma structures is proposed.

  18. Multiconfiguration self-consistent field method based on superposition of singly excited configurations

    International Nuclear Information System (INIS)

    Malykhanov, Yu.B.; Bochkova, R.V.

    1986-01-01

    The LCAO approximation has been used in deriving the equations in the multiconfiguration self-consistent field method, in which the function is taken as the superposition of the ground configuration and a singly excited singlet one (the MCSCF CI method). In the energy functional, one can vary not only the configurational factors and the molecular orbitals (LCAO coefficients) but also parameters governing the basis functions in a nonlinear fashion. The formulation in density-matrix terms enables one to overlook the individual configurational factors and LCAO coefficients and to operate with entire matrices constructed from them. There is a discussion of possible ways of solving the equations iteratively and of the area of application

  19. Self-consistent treatment of transport in tokamak plasmas

    International Nuclear Information System (INIS)

    Wilhelmsson, H.

    1993-01-01

    A theory is developed for the dynamics of tokamak plasmas considering the influence of combinations of simultaneous heating processes (alpha particle, auxiliary and ohmic), thermal conduction and particle diffusion, thermal and particle pinches, thermalization of alpha particles as well as the effects of boundary conditions. The analysis is based on a generalization of the central expansion technique which transforms the partial differential equations to a set of nonlinear coupled equations in time for the dynamic variables. Oscillatory solutions are found, but only in the presence of alpha particle heating. Examples of extensive computer simulations are included which support and complete the analytic results. (26 refs.)

  20. Towards a self consistent embedding function for Lithium ...

    African Journals Online (AJOL)

    ... embedded atom method (EAM) equations for bcc metallic Lithium are here shown to belong to the same class of functions recently characterised by Oni-Ojo et al [see the preceding paper]. The consequences of this harmonization are discussed. Journal of the Nigerian Association of Mathematical Physics Vol. 9 2005: pp.

  1. Self-consistent Modeling of Elastic Anisotropy in Shale

    Science.gov (United States)

    Kanitpanyacharoen, W.; Wenk, H.; Matthies, S.; Vasin, R.

    2012-12-01

    Elastic anisotropy in clay-rich sedimentary rocks has increasingly received attention because of significance for prospecting of petroleum deposits, as well as seals in the context of nuclear waste and CO2 sequestration. The orientation of component minerals and pores/fractures is a critical factor that influences elastic anisotropy. In this study, we investigate lattice and shape preferred orientation (LPO and SPO) of three shales from the North Sea in UK, the Qusaiba Formation in Saudi Arabia, and the Officer Basin in Australia (referred to as N1, Qu3, and L1905, respectively) to calculate elastic properties and compare them with experimental results. Synchrotron hard X-ray diffraction and microtomography experiments were performed to quantify LPO, weight proportions, and three-dimensional SPO of constituent minerals and pores. Our preliminary results show that the degree of LPO and total amount of clays are highest in Qu3 (3.3-6.5 m.r.d and 74vol%), moderately high in N1 (2.4-5.6 m.r.d. and 70vol%), and lowest in L1905 (2.3-2.5 m.r.d. and 42vol%). In addition, porosity in Qu3 is as low as 2% while it is up to 6% in L1605 and 8% in N1, respectively. Based on this information and single crystal elastic properties of mineral components, we apply a self-consistent averaging method to calculate macroscopic elastic properties and corresponding seismic velocities for different shales. The elastic model is then compared with measured acoustic velocities on the same samples. The P-wave velocities measured from Qu3 (4.1-5.3 km/s, 26.3%Ani.) are faster than those obtained from L1905 (3.9-4.7 km/s, 18.6%Ani.) and N1 (3.6-4.3 km/s, 17.7%Ani.). By making adjustments for pore structure (aspect ratio) and single crystal elastic properties of clay minerals, a good agreement between our calculation and the ultrasonic measurement is obtained.

  2. Self-consistent nonlinear transmission line model of standing wave effects in a capacitive discharge

    International Nuclear Information System (INIS)

    Chabert, P.; Raimbault, J.L.; Rax, J.M.; Lieberman, M.A.

    2004-01-01

    It has been shown previously [Lieberman et al., Plasma Sources Sci. Technol. 11, 283 (2002)], using a non-self-consistent model based on solutions of Maxwell's equations, that several electromagnetic effects may compromise capacitive discharge uniformity. Among these, the standing wave effect dominates at low and moderate electron densities when the driving frequency is significantly greater than the usual 13.56 MHz. In the present work, two different global discharge models have been coupled to a transmission line model and used to obtain the self-consistent characteristics of the standing wave effect. An analytical solution for the wavelength λ was derived for the lossless case and compared to the numerical results. For typical plasma etching conditions (pressure 10-100 mTorr), a good approximation of the wavelength is λ/λ 0 ≅40 V 0 1/10 l -1/2 f -2/5 , where λ 0 is the wavelength in vacuum, V 0 is the rf voltage magnitude in volts at the discharge center, l is the electrode spacing in meters, and f the driving frequency in hertz

  3. The multi-configuration self-consistent field method within a polarizable embedded framework

    Science.gov (United States)

    Hedegârd, Erik Donovan; List, Nanna H.; Jensen, Hans Jørgen Aagaard; Kongsted, Jacob

    2013-07-01

    We present a detailed derivation of Multi-Configuration Self-Consistent Field (MCSCF) optimization and linear response equations within the polarizable embedding scheme: PE-MCSCF. The MCSCF model enables a proper description of multiconfigurational effects in reaction paths, spin systems, excited states, and other properties which cannot be described adequately with current implementations of polarizable embedding in density functional or coupled cluster theories. In the PE-MCSCF scheme the environment surrounding the central quantum mechanical system is represented by distributed multipole moments and anisotropic dipole-dipole polarizabilities. The PE-MCSCF model has been implemented in DALTON. As a preliminary application, the low lying valence states of acetone and uracil in water has been calculated using Complete Active Space Self-Consistent Field (CASSCF) wave functions. The dynamics of the water environment have been simulated using a series of snapshots generated from classical Molecular Dynamics. The calculated shifts from gas-phase to water display between good and excellent correlation with experiment and previous calculations. As an illustration of another area of potential applications we present calculations of electronic transitions in the transition metal complex, [Fe(NO)(CN)5]2 - in a micro-solvated environment. This system is highly multiconfigurational and the influence of solvation is significant.

  4. Computation of the bluff-body sound generation by a self-consistent mean flow formulation

    Science.gov (United States)

    Fani, A.; Citro, V.; Giannetti, F.; Auteri, F.

    2018-03-01

    The sound generated by the flow around a circular cylinder is numerically investigated by using a finite-element method. In particular, we study the acoustic emissions generated by the flow past the bluff body at low Mach and Reynolds numbers. We perform a global stability analysis by using the compressible linearized Navier-Stokes equations. The resulting direct global mode provides detailed information related to the underlying hydrodynamic instability and data on the acoustic field generated. In order to recover the intensity of the produced sound, we apply the self-consistent model for non-linear saturation proposed by Mantič-Lugo, Arratia, and Gallaire ["Self-consistent mean flow description of the nonlinear saturation of the vortex shedding in the cylinder wake," Phys. Rev. Lett. 113, 084501 (2014)]. The application of this model allows us to compute the amplitude of the resulting linear mode and the effects of saturation on the mode structure and acoustic field. Our results show excellent agreement with those obtained by a full compressible simulation direct numerical simulation and those derived by the application of classical acoustic analogy formulations.

  5. Magy: Time dependent, multifrequency, self-consistent code for modeling electron beam devices

    International Nuclear Information System (INIS)

    Botton, M.; Antonsen, T.M.; Levush, B.

    1997-01-01

    A new MAGY code is being developed for three dimensional modeling of electron beam devices. The code includes a time dependent multifrequency description of the electromagnetic fields and a self consistent analysis of the electrons. The equations of motion are solved with the electromagnetic fields as driving forces and the resulting trajectories are used as current sources for the fields. The calculations of the electromagnetic fields are based on the waveguide modal representation, which allows the solution of relatively small number of coupled one dimensional partial differential equations for the amplitudes of the modes, instead of the full solution of Maxwell close-quote s equations. Moreover, the basic time scale for updating the electromagnetic fields is the cavity fill time and not the high frequency of the fields. In MAGY, the coupling among the various modes is determined by the waveguide non-uniformity, finite conductivity of the walls, and the sources due to the electron beam. The equations of motion of the electrons are solved assuming that all the electrons traverse the cavity in less than the cavity fill time. Therefore, at each time step, a set of trajectories are calculated with the high frequency and other external fields as the driving forces. The code includes a verity of diagnostics for both electromagnetic fields and particles trajectories. It is simple to operate and requires modest computing resources, thus expected to serve as a design tool. copyright 1997 American Institute of Physics

  6. Self-Consistent Cosmological Simulations of DGP Braneworld Gravity

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, Fabian [Univ. of Chicago, IL (United States). Kavli Inst. for Cosmological Physics (KICP)

    2009-09-01

    We perform cosmological N-body simulations of the Dvali-Gabadadze-Porrati braneworld model, by solving the full non-linear equations of motion for the scalar degree of freedom in this model, the brane bending mode. While coupling universally to matter, the brane-bending mode has self-interactions that become important as soon as the density field becomes non-linear. These self-interactions lead to a suppression of the field in high-density environments, and restore gravity to General Relativity. The code uses a multi-grid relaxation scheme to solve the non-linear field equation in the quasi-static approximation. We perform simulations of a flat self-accelerating DGP model without cosmological constant. However, the type of non-linear interactions of the brane-bending mode, which are the focus of this study, are generic to a wide class of braneworld cosmologies. The results of the DGP simulations are compared with standard gravity simulations assuming the same expansion history, and with DGP simulations using the linearized equation for the brane bending mode. This allows us to isolate the effects of the non-linear self-couplings of the field which are noticeable already on quasi-linear scales. We present results on the matter power spectrum and the halo mass function, and discuss the behavior of the brane bending mode within cosmological structure formation. We find that, independently of CMB constraints, the self-accelerating DGP model is strongly constrained by current weak lensing and cluster abundance measurements.

  7. Self-consistent model of the Rayleigh--Taylor instability in ablatively accelerated laser plasma

    International Nuclear Information System (INIS)

    Bychkov, V.V.; Golberg, S.M.; Liberman, M.A.

    1994-01-01

    A self-consistent approach to the problem of the growth rate of the Rayleigh--Taylor instability in laser accelerated targets is developed. The analytical solution of the problem is obtained by solving the complete system of the hydrodynamical equations which include both thermal conductivity and energy release due to absorption of the laser light. The developed theory provides a rigorous justification for the supplementary boundary condition in the limiting case of the discontinuity model. An analysis of the suppression of the Rayleigh--Taylor instability by the ablation flow is done and it is found that there is a good agreement between the obtained solution and the approximate formula σ = 0.9√gk - 3u 1 k, where g is the acceleration, u 1 is the ablation velocity. This paper discusses different regimes of the ablative stabilization and compares them with previous analytical and numerical works

  8. Self-Consistent Multiscale Theory of Internal Wave, Mean-Flow Interactions

    Energy Technology Data Exchange (ETDEWEB)

    Holm, D.D.; Aceves, A.; Allen, J.S.; Alber, M.; Camassa, R.; Cendra, H.; Chen, S.; Duan, J.; Fabijonas, B.; Foias, C.; Fringer, O.; Gent, P.R.; Jordan, R.; Kouranbaeva, S.; Kovacic, G.; Levermore, C.D.; Lythe, G.; Lifschitz, A.; Marsden, J.E.; Margolin, L.; Newberger, P.; Olson, E.; Ratiu, T.; Shkoller, S.; Timofeyev, I.; Titi, E.S.; Wynn, S.

    1999-06-03

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The research reported here produced new effective ways to solve multiscale problems in nonlinear fluid dynamics, such as turbulent flow and global ocean circulation. This was accomplished by first developing new methods for averaging over random or rapidly varying phases in nonlinear systems at multiple scales. We then used these methods to derive new equations for analyzing the mean behavior of fluctuation processes coupled self consistently to nonlinear fluid dynamics. This project extends a technology base relevant to a variety of multiscale problems in fluid dynamics of interest to the Laboratory and applies this technology to those problems. The project's theoretical and mathematical developments also help advance our understanding of the scientific principles underlying the control of complex behavior in fluid dynamical systems with strong spatial and temporal internal variability.

  9. Dipole response in neutron-rich nuclei within self-consistent approaches using realistic potentials

    Directory of Open Access Journals (Sweden)

    Lo Iudice N.

    2015-01-01

    Full Text Available A nucleon-nucleon chiral potential with a corrective density dependent term simulating a three-body force is used in a self-consistent calculation of the dipole strength distribution in neutron-rich nuclei, with special attention to the low-lying spectra associated to the pygmy resonance. A Hartree-Fock-Bogoliubov basis is generated and adopted in Tamm-Dancoff and random-phase approximations and, then, in an equation of motion approach which includes a basis of two-phonon states. The direct use of the mentioned chiral potential improves the description of both giant and pygmy dipole modes with respect to other realistic interactions. Moreover, the inclusion of the two-phonon states induces a pronounced fragmentation of the giant resonance and enhances the density of the low-lying levels in the pygmy region in agreement with recent experiments.

  10. Optimization of nanowire DNA sensor sensitivity using self-consistent simulation

    KAUST Repository

    Baumgartner, S

    2011-09-26

    In order to facilitate the rational design and the characterization of nanowire field-effect sensors, we have developed a model based on self-consistent charge-transport equations combined with interface conditions for the description of the biofunctionalized surface layer at the semiconductor/electrolyte interface. Crucial processes at the interface, such as the screening of the partial charges of the DNA strands and the influence of the angle of the DNA strands with respect to the nanowire, are computed by a Metropolis Monte Carlo algorithm for charged molecules at interfaces. In order to investigate the sensing mechanism of the device, we have computed the current-voltage characteristics, the electrostatic potential and the concentrations of electrons and holes. Very good agreement with measurements has been found and optimal device parameters have been identified. Our approach provides the capability to study the device sensitivity, which is of fundamental importance for reliable sensing. © IOP Publishing Ltd.

  11. SELF-CONSISTENT LANGEVIN SIMULATION OF COULOMB COLLISIONS IN CHARGED-PARTICLE BEAMS

    International Nuclear Information System (INIS)

    QIANG, J.; RYNE, R.; HABIB, S.

    2000-01-01

    In many plasma physics and charged-particle beam dynamics problems, Coulomb collisions are modeled by a Fokker-Planck equation. In order to incorporate these collisions, we present a three-dimensional parallel Langevin simulation method using a Particle-In-Cell (PIC) approach implemented on high-performance parallel computers. We perform, for the first time, a fully self-consistent simulation, in which the FR-iction and diffusion coefficients are computed FR-om first principles. We employ a two-dimensional domain decomposition approach within a message passing programming paradigm along with dynamic load balancing. Object oriented programming is used to encapsulate details of the communication syntax as well as to enhance reusability and extensibility. Performance tests on the SGI Origin 2000 and the Cray T3E-900 have demonstrated good scalability. Work is in progress to apply our technique to intrabeam scattering in accelerators

  12. Self-consistent Cooper-Frye freeze-out of a viscous fluid to particles

    Science.gov (United States)

    Wolff, Zack; Molnar, Denes

    2014-09-01

    Comparing hydrodynamic simulations to heavy-ion data inevitably requires the conversion of the fluid to particles. This conversion, typically done in the Cooper-Frye formalism, is ambiguous for viscous fluids. We compute self-consistent phase space corrections by solving the linearized Boltzmann equation and contrast the solutions to those obtained using the ad-hoc "democratic Grad" ansatz typically employed in the literature where coefficients are independent of particle dynamics. Solutions are calculated analytically for a massless gas and numerically for both a pion-nucleon gas and for the general case of a hadron resonance gas. We find that the momentum dependence of the corrections in all systems investigated is best fit by a power close to 3/2 rather than the typically used quadratic ansatz. The effects on harmonic flow coefficients v2 and v4 are substantial, and should be taken into account when extracting medium properties from experimental data.

  13. Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

    Energy Technology Data Exchange (ETDEWEB)

    Tretiak, Sergei [Los Alamos National Laboratory

    2008-01-01

    Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.

  14. Self-consistent langevin simulation of coulomb collisions in charged-particle beams

    CERN Document Server

    Qiang, J; Ryne, Robert D

    2000-01-01

    In many plasma physics and charged-particle beam dynamics problems, Coulomb collisions are modeled by a Fokker-Planck equation. In order to incorporate these collisions, we present a three-dimensional parallel Langevin simulation method using a Particle-In-Cell (PIC) approach implemented on high-performance parallel computers. We perform, for the first time, a fully self-consistent simulation, in which the FR-iction and diffusion coefficients are computed FR-om first principles. We employ a two-dimensional domain decomposition approach within a message passing programming paradigm along with dynamic load balancing. Object oriented programming is used to encapsulate details of the communication syntax as well as to enhance reusability and extensibility. Performance tests on the SGI Origin 2000 and the Cray T3E-900 have demonstrated good scalability. Work is in progress to apply our technique to intrabeam scattering in accelerators.

  15. Self-consistent field theory of block copolymers on a general curved surface.

    Science.gov (United States)

    Li, Jianfeng; Zhang, Hongdong; Qiu, Feng

    2014-03-01

    In this work, we propose a theoretical framework based on the self-consistent field theory (SCFT) for the study of self-assembling block copolymers on a general curved surface. Relevant numerical algorithms are also developed. To demonstrate the power of the approach, we calculate the self-assembled patterns of diblock copolymers on three distinct curved surfaces with different genus. We specially study the geometrical effects of curved surfaces on the conformation of polymer chains as well as on the pattern formation of block copolymers. By carefully examining the diffusion equation of the propagator on curved surfaces, it is predicted that Gaussian chains are completely unaware of the extrinsic curvature but that they will respond to the intrinsic curvature of the surface. This theoretical assertion is consistent with our SCFT simulations of block copolymers on general curved surfaces.

  16. Self-consistent analysis of collisional loss in a spatially varying magnetic mirror

    International Nuclear Information System (INIS)

    Sato, Kunihiro.

    1982-05-01

    Expressions for the particle and energy loss fluxes of a plasma in a realistic mirror configuration are obtained using self-consistent analytic solutions of a linearized Fokker-Planck equation for ions and electrons. A magnetic field variation along field lines is taken into account, and both interactions between ions and electrons and effects of the ambipolar potential are included in the analysis. The present results show that a value of n-bar tau sub(n) (n-bar: volume-averaged particle density, tau sub(n): particle confinement time) decreases due to effects of the magnetic-field variation by a factor of two as compared with the value for the magnetic square-well and the total energy confinement time is almost equal to the particle confinement time. (author)

  17. Self-consistent imbedding and the ellipsoidal model model for porous rocks

    International Nuclear Information System (INIS)

    Korringa, J.; Brown, R.J.S.; Thompson, D.D.; Runge, R.J.

    1979-01-01

    Equations are obtained for the effective elastic moduli for a model of an isotropic, heterogeneous, porous medium. The mathematical model used for computation is abstract in that it is not simply a rigorous computation for a composite medium of some idealized geometry, although the computation contains individual steps which are just that. Both the solid part and pore space are represented by ellipsoidal or spherical 'grains' or 'pores' of various sizes and shapes. The strain of each grain, caused by external forces applied to the medium, is calculated in a self-consistent imbedding (SCI) approximation, which replaces the true surrounding of any given grain or pore by an isotropic medium defined by the effective moduli to be computed. The ellipsoidal nature of the shapes allows us to use Eshelby's theoretical treatment of a single ellipsoidal inclusion in an infiinte homogeneous medium. Results are compared with the literature, and discrepancies are found with all published accounts of this problem. Deviations from the work of Wu, of Walsh, and of O'Connell and Budiansky are attributed to a substitution made by these authors which though an identity for the exact quantities involved, is only approximate in the SCI calculation. This reduces the validity of the equations to first-order effects only. Differences with the results of Kuster and Toksoez are attributed to the fact that the computation of these authors is not self-consistent in the sense used here. A result seems to be the stiffening of the medium as if the pores are held apart. For spherical grains and pores, their calculated moduli are those given by the Hashin-Shtrikman upper bounds. Our calculation reproduces, in the case of spheres, an early result of Budiansky. An additional feature of our work is that the algebra is simpler than in earlier work. We also incorporate into the theory the possibility that fluid-filled pores are interconnected

  18. The self-consistent effective medium approximation (SEMA): New tricks from an old dog

    International Nuclear Information System (INIS)

    Bergman, David J.

    2007-01-01

    The fact that the self-consistent effective medium approximation (SEMA) leads to incorrect values for the percolation threshold, as well as for the critical exponents which characterize that threshold, has led to a decline in using that approximation. In this article I argue that SEMA has the unique capability, which is lacking in other approximation schemes for macroscopic response of composite media, of leading to the discovery or prediction of new critical points. This is due to the fact that SEMA can often lead to explicit equations for the macroscopic response of a composite medium, even when that medium has a rather complicated character. In such cases, the SEMA equations are usually coupled and nonlinear, often even transcendental in character. Thus there is no question of finding exact solutions. Nevertheless, a useful ansatz, leading to a closed form asymptotic solution, can often be made. In this way, singularities in the macroscopic response can be identified from a theoretical or mathematical treatment of the physical problem. This is demonstrated for two problems of magneto-transport in a composite medium, where the SEMA equations are solved using asymptotic analysis, leading to new types of critical points and critical behavior

  19. A Seemingly Unrelated Poisson Regression Model

    OpenAIRE

    King, Gary

    1989-01-01

    This article introduces a new estimator for the analysis of two contemporaneously correlated endogenous event count variables. This seemingly unrelated Poisson regression model (SUPREME) estimator combines the efficiencies created by single equation Poisson regression model estimators and insights from "seemingly unrelated" linear regression models.

  20. Self-consistent multidimensional electron kinetic model for inductively coupled plasma sources

    Science.gov (United States)

    Dai, Fa Foster

    Inductively coupled plasma (ICP) sources have received increasing interest in microelectronics fabrication and lighting industry. In 2-D configuration space (r, z) and 2-D velocity domain (νθ,νz), a self- consistent electron kinetic analytic model is developed for various ICP sources. The electromagnetic (EM) model is established based on modal analysis, while the kinetic analysis gives the perturbed Maxwellian distribution of electrons by solving Boltzmann-Vlasov equation. The self- consistent algorithm combines the EM model and the kinetic analysis by updating their results consistently until the solution converges. The closed-form solutions in the analytical model provide rigorous and fast computing for the EM fields and the electron kinetic behavior. The kinetic analysis shows that the RF energy in an ICP source is extracted by a collisionless dissipation mechanism, if the electron thermovelocity is close to the RF phase velocities. A criterion for collisionless damping is thus given based on the analytic solutions. To achieve uniformly distributed plasma for plasma processing, we propose a novel discharge structure with both planar and vertical coil excitations. The theoretical results demonstrate improved uniformity for the excited azimuthal E-field in the chamber. Non-monotonic spatial decay in electric field and space current distributions was recently observed in weakly- collisional plasmas. The anomalous skin effect is found to be responsible for this phenomenon. The proposed model successfully models the non-monotonic spatial decay effect and achieves good agreements with the measurements for different applied RF powers. The proposed analytical model is compared with other theoretical models and different experimental measurements. The developed model is also applied to two kinds of ICP discharges used for electrodeless light sources. One structure uses a vertical internal coil antenna to excite plasmas and another has a metal shield to prevent the

  1. Self-consistent clustering analysis: an efficient multiscale scheme for inelastic heterogeneous materials

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Z.; Bessa, M. A.; Liu, W.K.

    2017-10-25

    A predictive computational theory is shown for modeling complex, hierarchical materials ranging from metal alloys to polymer nanocomposites. The theory can capture complex mechanisms such as plasticity and failure that span across multiple length scales. This general multiscale material modeling theory relies on sound principles of mathematics and mechanics, and a cutting-edge reduced order modeling method named self-consistent clustering analysis (SCA) [Zeliang Liu, M.A. Bessa, Wing Kam Liu, “Self-consistent clustering analysis: An efficient multi-scale scheme for inelastic heterogeneous materials,” Comput. Methods Appl. Mech. Engrg. 306 (2016) 319–341]. SCA reduces by several orders of magnitude the computational cost of micromechanical and concurrent multiscale simulations, while retaining the microstructure information. This remarkable increase in efficiency is achieved with a data-driven clustering method. Computationally expensive operations are performed in the so-called offline stage, where degrees of freedom (DOFs) are agglomerated into clusters. The interaction tensor of these clusters is computed. In the online or predictive stage, the Lippmann-Schwinger integral equation is solved cluster-wise using a self-consistent scheme to ensure solution accuracy and avoid path dependence. To construct a concurrent multiscale model, this scheme is applied at each material point in a macroscale structure, replacing a conventional constitutive model with the average response computed from the microscale model using just the SCA online stage. A regularized damage theory is incorporated in the microscale that avoids the mesh and RVE size dependence that commonly plagues microscale damage calculations. The SCA method is illustrated with two cases: a carbon fiber reinforced polymer (CFRP) structure with the concurrent multiscale model and an application to fatigue prediction for additively manufactured metals. For the CFRP problem, a speed up estimated to be about

  2. Poisson integrators for Lie-Poisson structures on R3

    International Nuclear Information System (INIS)

    Song Lina

    2011-01-01

    This paper is concerned with the study of Poisson integrators. We are interested in Lie-Poisson systems on R 3 . First, we focus on Poisson integrators for constant Poisson systems and the transformations used for transforming Lie-Poisson structures to constant Poisson structures. Then, we construct local Poisson integrators for Lie-Poisson systems on R 3 . Finally, we present the results of numerical experiments for two Lie-Poisson systems and compare our Poisson integrators with other known methods.

  3. Self-consistent GW0 results for the electron gas: Fixed screened potential W0 within the random-phase approximation

    International Nuclear Information System (INIS)

    von Barth, U.; Holm, B.

    1996-01-01

    With the aim of properly understanding the basis for and the utility of many-body perturbation theory as applied to extended metallic systems, we have calculated the electronic self-energy of the homogeneous electron gas within the GW approximation. The calculation has been carried out in a self-consistent way; i.e., the one-electron Green function obtained from Dyson close-quote s equation is the same as that used to calculate the self-energy. The self-consistency is restricted in the sense that the screened interaction W is kept fixed and equal to that of the random-phase approximation for the gas. We have found that the final results are marginally affected by the broadening of the quasiparticles, and that their self-consistent energies are still close to their free-electron counterparts as they are in non-self-consistent calculations. The reduction in strength of the quasiparticles and the development of satellite structure (plasmons) gives, however, a markedly smaller dynamical self-energy leading to, e.g., a smaller reduction in the quasiparticle strength as compared to non-self-consistent results. The relatively bad description of plasmon structure within the non-self-consistent GW approximation is marginally improved. A first attempt at including W in the self-consistency cycle leads to an even broader and structureless satellite spectrum in disagreement with experiment. copyright 1996 The American Physical Society

  4. A self-consistent nonlinear theory of resistive-wall instability in a relativistic electron beam

    International Nuclear Information System (INIS)

    Uhm, H.S.

    1994-01-01

    A self-consistent nonlinear theory of resistive-wall instability is developed for a relativistic electron beam propagating through a grounded cylindrical resistive tube. The theory is based on the assumption that the frequency of the resistive-wall instability is lower than the cutoff frequency of the waveguide. The theory is concentrated on study of the beam current modulation directly related to the resistive-wall klystron, in which a relativistic electron beam is modulated at the first cavity and propagates downstream through the resistive wall. Because of the self-excitation of the space charge waves by the resistive-wall instability, a highly nonlinear current modulation of the electron beam is accomplished as the beam propagates downstream. A partial integrodifferential equation is obtained in terms of the initial energy modulation (ε), the self-field effects (h), and the resistive-wall effects (κ). Analytically investigating the partial integrodifferential equation, a scaling law of the propagation distance z m at which the maximum current modulation occurs is obtained. It is found in general that the self-field effects dominate over the resistive-wall effects at the beginning of the propagation. As the beam propagates farther downstream, the resistive-wall effects dominate. Because of a relatively large growth rate of the instability, the required tube length of the klystron is short for most applications

  5. Self-consistent model of a solid for the description of lattice and magnetic properties

    International Nuclear Information System (INIS)

    Balcerzak, T.; Szałowski, K.; Jaščur, M.

    2017-01-01

    In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting spins is assumed, which couples the magnetic and the lattice subsystem. The framework is based on summation of the Gibbs free energies for the lattice subsystem and magnetic subsystem. On the basis of minimization principle for the Gibbs energy, a set of equations of state for the system is derived. These equations of state combine the parameters describing the elastic properties (relative volume deformation) and the magnetic properties (magnetization changes). The formalism is extensively illustrated with the numerical calculations performed for a system of ferromagnetically coupled spins S=1/2 localized at the sites of simple cubic lattice. In particular, the significant influence of the magnetic subsystem on the elastic properties is demonstrated. It manifests itself in significant modification of such quantities as the relative volume deformation, thermal expansion coefficient or isothermal compressibility, in particular, in the vicinity of the magnetic phase transition. On the other hand, the influence of lattice subsystem on the magnetic one is also evident. It takes, for example, the form of dependence of the critical (Curie) temperature and magnetization itself on the external pressure, which is thoroughly investigated.

  6. From virtual clustering analysis to self-consistent clustering analysis: a mathematical study

    Science.gov (United States)

    Tang, Shaoqiang; Zhang, Lei; Liu, Wing Kam

    2018-03-01

    In this paper, we propose a new homogenization algorithm, virtual clustering analysis (VCA), as well as provide a mathematical framework for the recently proposed self-consistent clustering analysis (SCA) (Liu et al. in Comput Methods Appl Mech Eng 306:319-341, 2016). In the mathematical theory, we clarify the key assumptions and ideas of VCA and SCA, and derive the continuous and discrete Lippmann-Schwinger equations. Based on a key postulation of "once response similarly, always response similarly", clustering is performed in an offline stage by machine learning techniques (k-means and SOM), and facilitates substantial reduction of computational complexity in an online predictive stage. The clear mathematical setup allows for the first time a convergence study of clustering refinement in one space dimension. Convergence is proved rigorously, and found to be of second order from numerical investigations. Furthermore, we propose to suitably enlarge the domain in VCA, such that the boundary terms may be neglected in the Lippmann-Schwinger equation, by virtue of the Saint-Venant's principle. In contrast, they were not obtained in the original SCA paper, and we discover these terms may well be responsible for the numerical dependency on the choice of reference material property. Since VCA enhances the accuracy by overcoming the modeling error, and reduce the numerical cost by avoiding an outer loop iteration for attaining the material property consistency in SCA, its efficiency is expected even higher than the recently proposed SCA algorithm.

  7. Self-consistent model of a solid for the description of lattice and magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Balcerzak, T., E-mail: t_balcerzak@uni.lodz.pl [Department of Solid State Physics, Faculty of Physics and Applied Informatics, University of Łódź, ulica Pomorska 149/153, 90-236 Łódź (Poland); Szałowski, K., E-mail: kszalowski@uni.lodz.pl [Department of Solid State Physics, Faculty of Physics and Applied Informatics, University of Łódź, ulica Pomorska 149/153, 90-236 Łódź (Poland); Jaščur, M. [Department of Theoretical Physics and Astrophysics, Faculty of Science, P. J. Šáfárik University, Park Angelinum 9, 041 54 Košice (Slovakia)

    2017-03-15

    In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting spins is assumed, which couples the magnetic and the lattice subsystem. The framework is based on summation of the Gibbs free energies for the lattice subsystem and magnetic subsystem. On the basis of minimization principle for the Gibbs energy, a set of equations of state for the system is derived. These equations of state combine the parameters describing the elastic properties (relative volume deformation) and the magnetic properties (magnetization changes). The formalism is extensively illustrated with the numerical calculations performed for a system of ferromagnetically coupled spins S=1/2 localized at the sites of simple cubic lattice. In particular, the significant influence of the magnetic subsystem on the elastic properties is demonstrated. It manifests itself in significant modification of such quantities as the relative volume deformation, thermal expansion coefficient or isothermal compressibility, in particular, in the vicinity of the magnetic phase transition. On the other hand, the influence of lattice subsystem on the magnetic one is also evident. It takes, for example, the form of dependence of the critical (Curie) temperature and magnetization itself on the external pressure, which is thoroughly investigated.

  8. Self-consistent Pauli corrections in Brueckner-Hartree-Fock calculations

    Science.gov (United States)

    Braley, R. C.; Ford, W. F.

    1972-01-01

    A scheme is introduced which makes it feasible to make completely self-consistent Brueckner-Hartree-Fock (BHF) and renormalized BHF calculations for spherical, closed-shell and axially-symmetric deformed nuclei. The usual requirement or orbital self-consistency has been imposed, as well as self-consistency in the starting energies and occupation probabilities. Previously, only approximate forms were used for the Pauli operator. This approximation is removed and a method for making the necessary Pauli corrections to the reaction matrix during the approach to self-consistency is presented. A discussion of the symmetries which reduce the problem to one of manageable proportions is included.

  9. Towards a Self-Consistent Simulation Capability of Catastrophic Solar Energetic Particle Events

    Science.gov (United States)

    Sokolov, I.; Gombosi, T. I.; Bindi, V.; Borovikov, D.; Kota, J.; Giacalone, J.

    2016-12-01

    Space weather refers to variations in the space environment that can affect technologies or endanger human life and health. Solar energetic particle (SEP) events can affect communications and airline safety. Satellites are affected by radiation damage to electronics and to components that produce power and provide images. Sun and star sensors are blinded during large SEP events. Protons of ≳30 MeV penetrate spacesuits and spacecraft walls. Events, like that of August 4, 1972, would have been fatal to moon-walking astronauts. Catastrophic events typically are characterized by hard particle energy spectra potentially containing large fluxes of hundreds of MeV-GeV type particles. These super-energetic particles can penetrate even into the "safest" areas of spacecraft and produce induced radioactivity. We describe several technologies which are to be combined into a physics-based, self consistent model to understand and forecast the origin and evolution of SEP events: The Alfvén Wave Solar-wind Model (AWSoM) simulates the chromosphere-to-Earth system using separate electron and ion temperatures and separate parallel and perpendicular temperatures. It solves the energy equations including thermal conduction and coronal heating by Alfvén wave turbulence. It uses adaptive mesh refinement (AMR), which allows us to cover a broad range of spacial scales. The Eruptive Event Generator using the Gibson-Low flux-rope model (EEGGL) allows the user to select an active region on the sun, select the polarity inversion line where the eruption is observed, and insert a Gibson-Low flux-rope to produce eruption. The Multiple-Field-Lines-Advection Model for Particle Acceleration (M-FLAMPA) solves the particle transport equation along a multitude of interplanetary magnetic field lines originating from the Sun, using time-dependent parameters for the shock and magnetic field obtained from the MHD simulation. It includes a self-consistent coupling of Alfvén wave turbulence to the SEPs

  10. Two Kinds of Darboux-Bäcklund Transformations for the q-Deformed KdV Hierarchy with Self-Consistent Sources

    Directory of Open Access Journals (Sweden)

    Hongxia Wu

    2016-01-01

    Full Text Available Two kinds of Darboux-Bäcklund transformations (DBTs are constructed for the q-deformed Nth KdV hierarchy with self-consistent sources (q-NKdVHSCS by using the q-deformed pseudodifferential operators. Note that one of the DBTs provides a nonauto Bäcklund transformation for two q-deformed Nth KdV equations with self-consistent sources (q-NKdVESCS with different degree. In addition, the soliton solution to the first nontrivial equation of q-KdVHSCS is also obtained.

  11. A self-consistent semiclassical sum rule approach to the average properties of giant resonances

    International Nuclear Information System (INIS)

    Li Guoqiang; Xu Gongou

    1990-01-01

    The average energies of isovector giant resonances and the widths of isoscalar giant resonances are evaluated with the help of a self-consistent semiclassical Sum rule approach. The comparison of the present results with the experimental ones justifies the self-consistent semiclassical sum rule approach to the average properties of giant resonances

  12. Self-consistent evolution models for slow CMEs up to 1 AU

    Science.gov (United States)

    Poedts, S.; Pomoell, J.; Zuccarello, F. P.

    2016-02-01

    Our 2.5D (axi-symmetric) self-consistent numerical magneto-hydrodynamics (MHD) models for the onset of CMEs under solar minimum conditions and for their interaction with coronal streamers and subsequent evolution up to 1 AU, are presented and discussed. The CMEs are initiated by magnetic flux emergence/cancellation and/or by shearing the magnetic foot points of a magnetic arcade which is positioned above or below the equatorial plane and embedded in a larger helmet streamer. The overlying magnetic streamer field then deflects the CMEs towards the equator, and the deflection path is dependent on the driving velocity. The core of the CME, created during the onset process, contains a magnetic flux rope and the synthetic white light images often show the typical three-part CME structure. The resulting CMEs propagate only slightly faster than the background solar wind, but this small excess speed is high enough to create a fast MHD shock wave from a distance of 0.25 AU onwards. At 1 AU, the plasma shows the typical characteristics of a magnetic cloud, and the simulated data are in good agreement with the (ACE) observations.

  13. Self-consistent second-order Green’s function perturbation theory for periodic systems

    International Nuclear Information System (INIS)

    Rusakov, Alexander A.; Zgid, Dominika

    2016-01-01

    Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green’s function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green’s function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases

  14. Semi-holography for heavy ion collisions: self-consistency and first numerical tests

    Science.gov (United States)

    Mukhopadhyay, Ayan; Preis, Florian; Rebhan, Anton; Stricker, Stefan A.

    2016-05-01

    We present an extended version of a recently proposed semi-holographic model for heavy-ion collisions, which includes self-consistent couplings between the Yang-Mills fields of the Color Glass Condensate framework and an infrared AdS/CFT sector, such as to guarantee the existence of a conserved energy-momentum tensor for the combined system that is local in space and time, which we also construct explicitly. Moreover, we include a coupling of the topological charge density in the glasma to the same of the holographic infrared CFT. The semi-holographic approach makes it possible to combine CGC initial conditions and weak-coupling glasma field equations with a simultaneous evolution of a strongly coupled infrared sector describing the soft gluons radiated by hard partons. As a first numerical test of the semi-holographic model we study the dynamics of fluctuating homogeneous color-spin-locked Yang-Mills fields when coupled to a homogeneous and isotropic energy-momentum tensor of the holographic IR-CFT, and we find rapid convergence of the iterative numerical procedure suggested earlier.

  15. A Simulation Model for Drift Resistive Ballooning Turbulence Examining the Influence of Self-consistent Zonal Flows

    Science.gov (United States)

    Cohen, Bruce; Umansky, Maxim; Joseph, Ilon

    2015-11-01

    Progress is reported on including self-consistent zonal flows in simulations of drift-resistive ballooning turbulence using the BOUT + + framework. Previous published work addressed the simulation of L-mode edge turbulence in realistic single-null tokamak geometry using the BOUT three-dimensional fluid code that solves Braginskii-based fluid equations. The effects of imposed sheared ExB poloidal rotation were included, with a static radial electric field fitted to experimental data. In new work our goal is to include the self-consistent effects on the radial electric field driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We describe a model for including self-consistent zonal flows and an algorithm for maintaining underlying plasma profiles to enable the simulation of steady-state turbulence. We examine the role of Braginskii viscous forces in providing necessary dissipation when including axisymmetric perturbations. We also report on some of the numerical difficulties associated with including the axisymmetric component of the fluctuating fields. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory (LLNL-ABS-674950).

  16. Self-consistent treatment of nuclear collective motion with an application to the giant-dipole resonance

    International Nuclear Information System (INIS)

    Liran, S.; Technion-Israel Inst. of Tech., Haifa. Dept. of Physics)

    1977-01-01

    This paper extends the recent theory of Liran, Scheefer, Scheid and Greiner on non-adiabatic cranking and nuclear collective motion. In the present work we show the self-consistency conditions for the collective motion, which are indicated by appropriate time-dependent Lagrange multipliers, can be treated explicitly. The energy conservation and the self-consistency condition in the case of one collective degree of freedom are expressed in differential form. This leads to a set of coupled differential equations in time for the many-body wave function, for the collective variable and for the Lagrange multiplier. An iteration procedure similar to that of the previous work is also presented. As an illustrative example, we investigate Brink's single-particle description of the giant-dipole resonance. In this case, the important role played by non-adiabaticity and self-consistency in determining the collective motion is demonstrated and discussed. We also consider the fact that in this example of a fast collective motion, the adiabatic cranking model of Inglis gives the correct mass parameter. (orig.) [de

  17. Independent production and Poisson distribution

    International Nuclear Information System (INIS)

    Golokhvastov, A.I.

    1994-01-01

    The well-known statement of factorization of inclusive cross-sections in case of independent production of particles (or clusters, jets etc.) and the conclusion of Poisson distribution over their multiplicity arising from it do not follow from the probability theory in any way. Using accurately the theorem of the product of independent probabilities, quite different equations are obtained and no consequences relative to multiplicity distributions are obtained. 11 refs

  18. Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems

    International Nuclear Information System (INIS)

    Lévêque, Camille; Madsen, Lars Bojer

    2017-01-01

    We develop an ab initio time-dependent wavefunction based theory for the description of a many-body system of cold interacting bosons. Like the multi-configurational time-dependent Hartree method for bosons (MCTDHB), the theory is based on a configurational interaction Ansatz for the many-body wavefunction with time-dependent self-consistent-field orbitals. The theory generalizes the MCTDHB method by incorporating restrictions on the active space of the orbital excitations. The restrictions are specified based on the physical situation at hand. The equations of motion of this time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory are derived. The similarity between the formal development of the theory for bosons and fermions is discussed. The restrictions on the active space allow the theory to be evaluated under conditions where other wavefunction based methods due to exponential scaling in the numerical effort cannot, and to clearly identify the excitations that are important for an accurate description, significantly beyond the mean-field approach. For ground state calculations we find it to be important to allow a few particles to have the freedom to move in many orbitals, an insight facilitated by the flexibility of the restricted-active-space Ansatz . Moreover, we find that a high accuracy can be obtained by including only even excitations in the many-body self-consistent-field wavefunction. Time-dependent simulations of harmonically trapped bosons subject to a quenching of their noncontact interaction, show failure of the mean-field Gross-Pitaevskii approach within a fraction of a harmonic oscillation period. The TD-RASSCF theory remains accurate at much reduced computational cost compared to the MCTDHB method. Exploring the effect of changes of the restricted-active-space allows us to identify that even self-consistent-field excitations are mainly responsible for the accuracy of the method. (paper)

  19. Time-dependent restricted-active-space self-consistent-field theory with space partition

    Science.gov (United States)

    Miyagi, Haruhide; Madsen, Lars Bojer

    2017-02-01

    Aiming at efficient numerical analysis of time-dependent (TD) many-electron dynamics of atoms involving multielectron continua, the TD restricted-active-space self-consistent-field theory with space partition (TD-RASSCF-SP) is presented. The TD-RASSCF-SP wave function is expanded in terms of TD configuration-interaction coefficients with Slater determinants composed of two kinds of TD orbitals: M ̂ orbitals are defined to be nonvanishing in the inner region (V ̂), a small volume around the atomic nucleus, and M ˇ orbitals are nonvanishing in the large outer region (V ˇ). For detailed discussion of the SP strategy, the equations of motion are derived by two different formalisms for comparison. To ensure continuous differentiability of the wave function across the two regions, one of the formalisms makes use of the property of the finite-element discrete-variable-representation (FEDVR) functions and introduces additional time-independent orbitals. The other formalism is more general and is based on the Bloch operator as in the R -matrix theory, but turns out to be less practical for numerical applications. Hence, using the FEDVR-based formalism, the numerical performance is tested by computing double-ionization dynamics of atomic beryllium in intense light fields. To achieve high accuracy, M ̂ should be set large to take into account the strong many-electron correlation around the nucleus. On the other hand, M ˇ can be set much smaller than M ̂ for capturing the weaker correlation between the two outgoing photoelectrons. As a result, compared with more accurate multiconfigurational TD Hartree-Fock (MCTDHF) method, the TD-RASSCF-SP method may achieve comparable accuracy in the description of the double-ionization dynamics. There are, however, difficulties related to the stiffness of the equations of motion of the TD-RASSCF-SP method, which makes the required time step for this method smaller than the one needed for the MCTDHF approach.

  20. Self-consistent mean field theory studies of the thermodynamics and quantum spin dynamics of magnetic Skyrmions.

    Science.gov (United States)

    Wieser, R

    2017-05-04

    A self-consistent mean field theory is introduced and used to investigate the thermodynamics and spin dynamics of an S  =  1 quantum spin system with a magnetic Skyrmion. The temperature dependence of the Skyrmion profile as well as the phase diagram are calculated. In addition, the spin dynamics of a magnetic Skyrmion is described by solving the time dependent Schrödinger equation with additional damping term. The Skyrmion annihilation process driven by an electric field is used to compare the trajectories of the quantum mechanical simulation with a semi-classical description for the spin expectation values using a differential equation similar to the classical Landau-Lifshitz-Gilbert equation.

  1. Self-consistent tight-binding model of B and N doping in graphene

    DEFF Research Database (Denmark)

    Pedersen, Thomas Garm; Pedersen, Jesper Goor

    2013-01-01

    . The impurity potential depends sensitively on the impurity occupancy, leading to a self-consistency requirement. We solve this problem using the impurity Green's function and determine the self-consistent local density of states at the impurity site and, thereby, identify acceptor and donor energy resonances.......Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization...

  2. The iterative self-consistent reaction-field method: The refractive index of pure water

    DEFF Research Database (Denmark)

    Sylvester-Hvid, Kristian O.; Mikkelsen, K. V.; Ratner, M.A.

    2011-01-01

    We present different microscopic models for describing electromagnetic properties of condensed phases and the models involve iterative self-consistent procedures for calculating the properties. We report calculations of the frequency-dependent refractive index of pure water. We investigate...

  3. Self-consistent approach to the eletronic problem in disordered solids

    International Nuclear Information System (INIS)

    Taguena-Martinez, J.; Barrio, R.A.; Martinez, E.; Yndurain, F.

    1984-01-01

    It is developed a simple formalism which allows us to perform a self consistent non-parametrized calculation in a non-periodic system, by finding out the thermodynamically averaged Green's function of a cluster Bethe lattice system. (Author) [pt

  4. Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model

    OpenAIRE

    Mehl, M. J.; Boyer, L. L.; Stokes, H. T.

    1996-01-01

    This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.

  5. Remembering and telling self-consistent and self-discrepant memories.

    Science.gov (United States)

    Mutlutürk, Aysu; Tekcan, Ali I

    2016-01-01

    It has been argued that memories that are inconsistent with one's self would differ from those that are consistent with the self. The present study addresses retrieval, phenomenology, rehearsal and narrative characteristics of autobiographical memories that are consistent versus discrepant with one's self. One hundred participants were asked to recall one self-consistent and one self-discrepant memory as well as an episode of telling these memories to others. They also filled out the Autobiographical Memory Questionnaire and the Centrality of Event Scale for each memory. Results showed no difference between self-consistent and self-discrepant memories in retrieval time, specificity or phenomenology. However, self-discrepant memory narratives contained more meaning-making statements and less autonomy than self-consistent memories. Compared to self-consistent memories, self-discrepant memories were told to fewer people, and listener responses were more negative when they were told. Results are discussed in relation to the functions these memories serve.

  6. Renormalization of self-consistent approximation schemes at finite temperature II: applications to the sunset diagram

    International Nuclear Information System (INIS)

    Hees, H. van; Knoll, J.

    2001-01-01

    The theoretical concepts for the renormalization of self-consistent Dyson resummations, deviced in the first paper of this series, are applied to first example cases for the φ 4 -theory. Besides the tadpole (Hartree) approximation as a novel part the numerical solutions are presented which includes the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or 2PI effective action concept. (orig.)

  7. The self-consistent field method in the study of many-body problems

    International Nuclear Information System (INIS)

    Campos, V.B.F. de.

    1976-01-01

    Properties of many-body systems in special quantum liquids (T=O 0 K), utilizing the self-consistent field method (SCFM) are calculated. The SCFM is applied to quantum systems compounds by neutral and charged (electrons) particles, studying the generalized susceptibility of the system. Thus, properties as the structure factor, pair correlation function, excitation energy spectra, sound velocity, etc are obtained self-consistently (L.C.) [pt

  8. Renormalization of self-consistent approximation schemes at finite temperature. II. Applications to the sunset diagram

    International Nuclear Information System (INIS)

    Hees, Hendrik van; Knoll, Joern

    2002-01-01

    The theoretical concepts for the renormalization of self-consistent Dyson resummations, devised in the first paper of this series, are applied to first example cases of φ 4 theory. In addition to the tadpole (Hartree) approximation, as a novel part the numerical solutions are presented, which include the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or the two-particle irreducible effective action concept

  9. Relativistic four-component multiconfigurational self-consistent-field theory for molecules

    DEFF Research Database (Denmark)

    Jensen, Hans Jørgen Aa; Dyall, Kenneth G.; Saue, Trond

    1996-01-01

    A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses on the differe......A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses...

  10. Self-consistent determination of the spike-train power spectrum in a neural network with sparse connectivity.

    Science.gov (United States)

    Dummer, Benjamin; Wieland, Stefan; Lindner, Benjamin

    2014-01-01

    A major source of random variability in cortical networks is the quasi-random arrival of presynaptic action potentials from many other cells. In network studies as well as in the study of the response properties of single cells embedded in a network, synaptic background input is often approximated by Poissonian spike trains. However, the output statistics of the cells is in most cases far from being Poisson. This is inconsistent with the assumption of similar spike-train statistics for pre- and postsynaptic cells in a recurrent network. Here we tackle this problem for the popular class of integrate-and-fire neurons and study a self-consistent statistics of input and output spectra of neural spike trains. Instead of actually using a large network, we use an iterative scheme, in which we simulate a single neuron over several generations. In each of these generations, the neuron is stimulated with surrogate stochastic input that has a similar statistics as the output of the previous generation. For the surrogate input, we employ two distinct approximations: (i) a superposition of renewal spike trains with the same interspike interval density as observed in the previous generation and (ii) a Gaussian current with a power spectrum proportional to that observed in the previous generation. For input parameters that correspond to balanced input in the network, both the renewal and the Gaussian iteration procedure converge quickly and yield comparable results for the self-consistent spike-train power spectrum. We compare our results to large-scale simulations of a random sparsely connected network of leaky integrate-and-fire neurons (Brunel, 2000) and show that in the asynchronous regime close to a state of balanced synaptic input from the network, our iterative schemes provide an excellent approximations to the autocorrelation of spike trains in the recurrent network.

  11. Self-consistent determinations of the total amount of matter near the sun

    International Nuclear Information System (INIS)

    Bahcall, J.H.

    1984-01-01

    The combined Poisson-Boltzmann equation for the gravitational potential is solved numerically for detailed Galaxy models whose mass components have been determined previously by a variety of observational techniques. The basic assumption made is that the disk is composed of a finite number of isothermal components. The calculated potential as a function of height above the plane is used to fit the distribution of F stars reported by Hill, Hilditch, and Barnes to a distance of 200 pc. The inferred mass and column densities depend upon the model adopted for the unseen matter. The total mass density at the solar position is 0.185 +- 0.02 M/sub sun/ pc -3 if the distribution of unobserved matter is proportional to the distribution of observed material, the Bahcall and Soneira Galaxy model is adopted, and the isothermal approximation is valid. The corresponding column density is 67 M/sub sun/ pc -2 , and the disk mass-to-light ratio is (M/L)/sub V/ = 2.9. The total mass and column densities are computed for a number of other assumptions about the unobserved material and the Galaxy model. The inferred mass and column densities are not sensitive to small contaminations or departures from isothermality in the sample of F stars that was used. The unobserved disk material is at least as large as 50% of the total observed disk material in all of the models considered

  12. Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division; Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Division

    2013-10-28

    We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point map satisfied by the total potential. They can be viewed as preconditioners for a fixed point iteration. We point out different requirements for constructing preconditioners for insulating and metallic systems respectively, and discuss how to construct preconditioners to keep the convergence rate of the fixed point iteration independent of the size of the atomistic system. We propose a new preconditioner that can treat insulating and metallic system in a unified way. The new preconditioner, which we call an elliptic preconditioner, is constructed by solving an elliptic partial differential equation. The elliptic preconditioner is shown to be more effective in accelerating the convergence of a fixed point iteration than the existing approaches for large inhomogeneous systems at low temperature.

  13. Self-consistent Vlasov-Maxwell description of the longitudinal dynamics of intense charged particle beams

    Directory of Open Access Journals (Sweden)

    Ronald C. Davidson

    2004-02-01

    Full Text Available This paper describes a self-consistent kinetic model for the longitudinal dynamics of a long, coasting beam propagating in straight (linear geometry in the z direction in the smooth-focusing approximation. Starting with the three-dimensional Vlasov-Maxwell equations, and integrating over the phase-space (x_{⊥},p_{⊥} transverse to beam propagation, a closed system of equations is obtained for the nonlinear evolution of the longitudinal distribution function F_{b}(z,p_{z},t and average axial electric field ⟨E_{z}^{s}⟩(z,t. The primary assumptions in the present analysis are that the dependence on axial momentum p_{z} of the distribution function f_{b}(x,p,t is factorable, and that the transverse beam dynamics remains relatively quiescent (absence of transverse instability or beam mismatch. The analysis is carried out correct to order k_{z}^{2}r_{w}^{2} assuming slow axial spatial variations with k_{z}^{2}r_{w}^{2}≪1, where k_{z}∼∂/∂z is the inverse length scale of axial variation in the line density λ_{b}(z,t=∫dp_{z}F_{b}(z,p_{z},t, and r_{w} is the radius of the conducting wall (assumed perfectly conducting. A closed expression for the average longitudinal electric field ⟨E_{z}^{s}⟩(z,t in terms of geometric factors, the line density λ_{b}, and its derivatives ∂λ_{b}/∂z,… is obtained for the class of bell-shaped density profiles n_{b}(r,z,t=(λ_{b}/πr_{b}^{2}f(r/r_{b}, where the shape function f(r/r_{b} has the form specified by f(r/r_{b}=(n+1(1-r^{2}/r_{b}^{2}^{n} for 0≤r

  14. Homogeneous Poisson structures

    International Nuclear Information System (INIS)

    Shafei Deh Abad, A.; Malek, F.

    1993-09-01

    We provide an algebraic definition for Schouten product and give a decomposition for any homogenenous Poisson structure in any n-dimensional vector space. A large class of n-homogeneous Poisson structures in R k is also characterized. (author). 4 refs

  15. High order Poisson Solver for unbounded flows

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

    2015-01-01

    This paper presents a high order method for solving the unbounded Poisson equation on a regular mesh using a Green’s function solution. The high order convergence was achieved by formulating mollified integration kernels, that were derived from a filter regularisation of the solution field...... the equations of fluid mechanics as an example, but can be used in many physical problems to solve the Poisson equation on a rectangular unbounded domain. For the two-dimensional case we propose an infinitely smooth test function which allows for arbitrary high order convergence. Using Gaussian smoothing....... The method was implemented on a rectangular domain using fast Fourier transforms (FFT) to increase computational efficiency. The Poisson solver was extended to directly solve the derivatives of the solution. This is achieved either by including the differential operator in the integration kernel...

  16. The influence of thermodynamic self-consistency on the phase behaviour of symmetric binary mixtures

    CERN Document Server

    Scholl-Paschinger, E; Kahl, G

    2004-01-01

    We have investigated the phase behaviour of a symmetric binary mixture with particles interacting via hard-core Yukawa potentials. To calculate the thermodynamic properties we have used the mean spherical approximation (MSA), a conventional liquid state theory, and the closely related self-consistent Ornstein-Zernike approximation which is defined via an MSA-type closure relation, requiring, in addition, thermodynamic self-consistency between the compressibility and the energy-route. We investigate on a quantitative level the effect of the self-consistency requirement on the phase diagram and on the critical behaviour and confirm the existence of three archetypes of phase diagram, which originate from the competition between the first order liquid/vapour transition and the second order demixing transition.

  17. Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

    International Nuclear Information System (INIS)

    Phillips, Jordan J.; Zgid, Dominika

    2014-01-01

    We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H 32 finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism

  18. Characterisation of gunshot residue particles using self-consistent ion beam analysis

    Energy Technology Data Exchange (ETDEWEB)

    Bailey, M.J. [University of Surrey Ion Beam Centre, Guildford, GU2 7XH (United Kingdom)], E-mail: m.bailey@surrey.ac.uk; Jeynes, C. [University of Surrey Ion Beam Centre, Guildford, GU2 7XH (United Kingdom)

    2009-06-15

    Individual particles of gunshot residue were studied with particle-induced X-ray emission and backscattering spectrometry using a 2.5 MeV H{sup +} beam focussed to {approx}4 {mu}m and self-consistent fitting of the data. The geometry of these spherical particles was considered in order to accurately fit the corresponding particle spectrum and therefore to quantify the trace element composition of these particles. The demonstrable self-consistency of this method allows the compositions of most residue particles to be determined unambiguously and with a higher sensitivity to trace elements than conventional methods.

  19. A self-consistent theory of radial transport of field-aligned current by microturbulence

    International Nuclear Information System (INIS)

    Terry, P.W.

    1990-02-01

    The radial transport of field-aligned current due to collisionless microturbulence is examined self-consistently. The self-consistent treatment of mode coupling shown to constrain the transport in such a way that the relaxation of current gradients is regulated solely by electrostatic fluctuations which couple to ion dissipation, even in the presence of temperature gradients and temperature anisotropy. As a consequence, the radial flux of parallel current induced by collisionless microinstabilities is insufficient to account for the dynamo in reversed field pinch plasmas. 26 refs

  20. Self-consistent descriptions of vector mesons in hot matter reexamined

    International Nuclear Information System (INIS)

    Riek, Felix; Knoll, Joern

    2010-01-01

    Technical concepts are presented that improve the self-consistent treatment of vector mesons in a hot and dense medium. First applications concern an interacting gas of pions and ρ mesons. As an extension of earlier studies, we thereby include random-phase-approximation-type vertex corrections and further use dispersion relations to calculate the real part of the vector-meson self-energy. An improved projection method preserves the four transversality of the vector-meson polarization tensor throughout the self-consistent calculations, thereby keeping the scheme void of kinematical singularities.

  1. Self-consistent study of local and nonlocal magnetoresistance in a YIG/Pt bilayer

    Science.gov (United States)

    Wang, Xi-guang; Zhou, Zhen-wei; Nie, Yao-zhuang; Xia, Qing-lin; Guo, Guang-hua

    2018-03-01

    We present a self-consistent study of the local spin Hall magnetoresistance (SMR) and nonlocal magnon-mediated magnetoresistance (MMR) in a heavy-metal/magnetic-insulator heterostructure at finite temperature. We find that the thermal fluctuation of magnetization significantly affects the SMR. It appears unidirectional with respect to the direction of electrical current (or magnetization). The unidirectionality of SMR originates from the asymmetry of creation or annihilation of thermal magnons induced by the spin Hall torque. Also, a self-consistent model can well describe the features of MMR.

  2. Zeroth Poisson Homology, Foliated Cohomology and Perfect Poisson Manifolds

    Science.gov (United States)

    Martínez-Torres, David; Miranda, Eva

    2018-01-01

    We prove that, for compact regular Poisson manifolds, the zeroth homology group is isomorphic to the top foliated cohomology group, and we give some applications. In particular, we show that, for regular unimodular Poisson manifolds, top Poisson and foliated cohomology groups are isomorphic. Inspired by the symplectic setting, we define what a perfect Poisson manifold is. We use these Poisson homology computations to provide families of perfect Poisson manifolds.

  3. Modifications to POISSON

    International Nuclear Information System (INIS)

    Harwood, L.H.

    1981-01-01

    At MSU we have used the POISSON family of programs extensively for magnetic field calculations. In the presently super-saturated computer situation, reducing the run time for the program is imperative. Thus, a series of modifications have been made to POISSON to speed up convergence. Two of the modifications aim at having the first guess solution as close as possible to the final solution. The other two aim at increasing the convergence rate. In this discussion, a working knowledge of POISSON is assumed. The amount of new code and expected time saving for each modification is discussed

  4. ATMOSPHERIC CHEMISTRY FOR ASTROPHYSICISTS: A SELF-CONSISTENT FORMALISM AND ANALYTICAL SOLUTIONS FOR ARBITRARY C/O

    International Nuclear Information System (INIS)

    Heng, Kevin; Tsai, Shang-Min; Lyons, James R.

    2016-01-01

    We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equate to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations

  5. Scaling the Poisson Distribution

    Science.gov (United States)

    Farnsworth, David L.

    2014-01-01

    We derive the additive property of Poisson random variables directly from the probability mass function. An important application of the additive property to quality testing of computer chips is presented.

  6. On Poisson Nonlinear Transformations

    Directory of Open Access Journals (Sweden)

    Nasir Ganikhodjaev

    2014-01-01

    Full Text Available We construct the family of Poisson nonlinear transformations defined on the countable sample space of nonnegative integers and investigate their trajectory behavior. We have proved that these nonlinear transformations are regular.

  7. Extended Poisson Exponential Distribution

    Directory of Open Access Journals (Sweden)

    Anum Fatima

    2015-09-01

    Full Text Available A new mixture of Modified Exponential (ME and Poisson distribution has been introduced in this paper. Taking the Maximum of Modified Exponential random variable when the sample size follows a zero truncated Poisson distribution we have derived the new distribution, named as Extended Poisson Exponential distribution. This distribution possesses increasing and decreasing failure rates. The Poisson-Exponential, Modified Exponential and Exponential distributions are special cases of this distribution. We have also investigated some mathematical properties of the distribution along with Information entropies and Order statistics of the distribution. The estimation of parameters has been obtained using the Maximum Likelihood Estimation procedure. Finally we have illustrated a real data application of our distribution.

  8. Self-consistent field modeling of linear non-ionic micelles

    NARCIS (Netherlands)

    Jodar-Reyes, A.B.; Leermakers, F.A.M.

    2006-01-01

    A self-consistent field theory is used to predict structural, mechanical, and thermodynamical properties of linear micelles of selected nonionic surfactants of the type CnEm. Upon increase in surfactant concentration the sudden micelle shape transition from spherical to cylindrical (second critical

  9. Example of a self-consistent solution for a fermion on domain wall

    International Nuclear Information System (INIS)

    Gani, V. A.; Ksenzov, V. G.; Kudryavtsev, A. E.

    2010-01-01

    A self-consistent solution for a fermion coupled to static scalar field in the form of a kink (domain wall) is discussed. In particular, the case when the fermion occupies an excited nonzero frequency level in the presence of the domain-wall field is studied. The effect of the domain-wall profile distortion is calculated analytically.

  10. Self-consistency condition and high-density virial theorem in relativistic many-particle systems

    International Nuclear Information System (INIS)

    Kalman, G.; Canuto, V.; Datta, B.

    1976-01-01

    In order for the thermodynamic and kinetic definitions of the chemical potential and the pressure to lead to identical results a nontrivial self-consistency criterion has to be satisfied. This, in turn, leads to a virial-like theorem in the high-density limit

  11. Total energy calculation of perovskite, BaTiO3, by self-consistent ...

    Indian Academy of Sciences (India)

    We present results of numerical computation on some characteristics of BaTiO3 such as total energy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti–O bond between 3 on titanium and 2 orbital on oxygen states, we also include weak hybridization ...

  12. 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.

  13. Covariant density functional theory for decay of deformed proton emitters: A self-consistent approach

    Directory of Open Access Journals (Sweden)

    L.S. Ferreira

    2016-02-01

    Full Text Available Proton radioactivity from deformed nuclei is described for the first time by a self-consistent calculation based on covariant relativistic density functionals derived from meson exchange and point coupling models. The calculation provides an important new test to these interactions at the limits of stability, since the mixing of different angular momenta in the single particle wave functions is probed.

  14. Self-organization of polyurethane pre-polymers as studied by self-consistent field theory

    NARCIS (Netherlands)

    Li, Feng; Tuinier, Remco; Casteren, Van Ilse; Tennebroek, Ronald; Overbeek, Ad; Leermakers, F.A.M.

    2016-01-01

    Using self-consistent field (SCF) theory, we studied the self-assembly characteristics of polyurethane pre-polymer dispersions in aqueous solutions. With a molecularly detailed model implementing the Scheutjens-Fleer discretization scheme, it is shown how the stability, equilibrium size, and

  15. Enriching Elementary Quantum Mechanics with the Computer: Self-Consistent Field Problems in One Dimension

    Science.gov (United States)

    Bolemon, Jay S.; Etzold, David J.

    1974-01-01

    Discusses the use of a small computer to solve self-consistent field problems of one-dimensional systems of two or more interacting particles in an elementary quantum mechanics course. Indicates that the calculation can serve as a useful introduction to the iterative technique. (CC)

  16. Self-consistent β functions and emittances of round colliding beams

    Directory of Open Access Journals (Sweden)

    A. V. Otboyev

    1999-10-01

    Full Text Available The flip-flop effect with the linearized beam-beam force is formulated through self-consistent β functions and equilibrium emittances which are both affected by collision. We give the results of two models of emittance dependence. The effect of finite bunch length is also discussed.

  17. Structure of disordered alloys - II: self-consistent CCPA calculations for III-V semiconducting alloys

    International Nuclear Information System (INIS)

    Mookerjee, A.; Chaudhry, V.

    1980-09-01

    Using the chemical pseudopotential approach of Anderson and Bullett we have generated from first principles pseudo-Hamiltonians for heteropolar alloys. The one-electron density of states has been generated for Gasub(x)Insub(1-x)As using a self-consistent cluster CPA introduced earlier by one of us. Off-diagonal disorder has also been incorporated. (author)

  18. A parameter study of self-consistent disk models around Herbig AeBe stars

    NARCIS (Netherlands)

    Meijer, J.; Dominik, C.; de Koter, A.; Dullemond, C.P.; van Boekel, R.; Waters, L.B.F.M.

    2008-01-01

    We present a parameter study of self-consistent models of protoplanetary disks around Herbig AeBe stars. We use the code developed by Dullemond and Dominik, which solves the 2D radiative transfer problem including an iteration for the vertical hydrostatic structure of the disk. This grid of models

  19. Total energy calculation of perovskite, BaTiO 3 , by self-consistent ...

    Indian Academy of Sciences (India)

    We present results of numerical computation on some characteristics of BaTiO3 such as total energy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti–O bond between 3 on titanium and 2 orbital on oxygen states, we also include weak hybridization ...

  20. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    NARCIS (Netherlands)

    Pera, H.; Kleijn, J.M.; Leermakers, F.A.M.

    2014-01-01

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k c and k ¯ and

  1. Radiation Belt Data-Assimilation Using Self-Consistent Storm-Time Magnetic Fields

    Science.gov (United States)

    Henderson, M. G.; Koller, J.; Chen, Y.; Zaharia, S.; Jordanova, V.; Reeves, G. D.

    2008-12-01

    The lack of suitably realistic magnetic field models for use in radiation belt data assimilation remains a critical unresolved problem in space weather specification and prediction. Although the high-energy radiation belt particles themselves do not significantly alter the magnetic fields in which they drift, the lower-energy ring current populations do. And the deviation (especially during storms) of the real magnetic field from that computed even with the best of the presently available empirical models can be very large. To overcome this problem, the LANL DREAM code has been modified to use magnetic fields that are self-consistently maintained in force balance with the plasma. We compare second and third adiabatic invariants computed from the self-consistent fields to those obtained with empirical B-field models, and we utilize a phase-space density matching technique in order to test the various field models. Finally, the PSD at constant mu and K in a data-assimilation model obtained with the self-consistent and non-self-consistent magnetic field models will be compared.

  2. Renormalized perturbation theories of Anderson localization: Self-consistent two-particle vertices

    Czech Academy of Sciences Publication Activity Database

    Janiš, Václav; Pokorný, Vladislav

    2011-01-01

    Roč. 523, 8-9 (2011), s. 715-723 ISSN 0003-3804 Institutional research plan: CEZ:AV0Z10100520 Keywords : diagrammatic expansion * self-consistent renormalizations * electron-hole symmetry Subject RIV: BE - Theoretical Physics Impact factor: 0.841, year: 2011

  3. Self-consistency constraints on turbulent magnetic transport and relaxation in collisionless plasma

    International Nuclear Information System (INIS)

    Terry, P.W.; Diamond, P.H.; Hahm, T.S.

    1985-10-01

    Novel constraints on collisionless relaxation and transport in drift-Alfven turbulence are reported. These constraints arise due to the consideration of mode coupling and incoherent fluctuations and the proper application of self-consistency conditions. The result that electrostatic fluctuations alone regulate transport in drift-Alfven turbulence follows directly. Quasilinear transport predictions are discussed in light of these constraints

  4. Self-consistent field modeling of adsorption from polymer/surfactant mixtures

    NARCIS (Netherlands)

    Postmus, B.R.; Leermakers, F.A.M.; Cohen Stuart, M.A.

    2008-01-01

    We report on the development of a self-consistent field model that describes the competitive adsorption of nonionic alkyl-(ethylene oxide) surfactants and nonionic polymer poly(ethylene oxide) (PEO) from aqueous solutions onto silica. The model explicitly describes the response to the pH and the

  5. A new self-consistent model for thermodynamics of binary solutions

    Czech Academy of Sciences Publication Activity Database

    Svoboda, Jiří; Shan, Y. V.; Fischer, F. D.

    2015-01-01

    Roč. 108, NOV (2015), s. 27-30 ISSN 1359-6462 R&D Projects: GA ČR(CZ) GA14-24252S Institutional support: RVO:68081723 Keywords : Thermodynamics * Analytical methods * CALPHAD * Phase diagram * Self-consistent model Subject RIV: BJ - Thermodynamics Impact factor: 3.305, year: 2015

  6. Self-consistent-field calculations of proteinlike incorporations in polyelectrolyte complex micelles

    NARCIS (Netherlands)

    Lindhoud, Saskia; Cohen Stuart, Martinus Abraham; Norde, Willem; Leermakers, Frans A.M.

    2009-01-01

    Self-consistent field theory is applied to model the structure and stability of polyelectrolyte complex micelles with incorporated protein (molten globule) molecules in the core. The electrostatic interactions that drive the micelle formation are mimicked by nearest-neighbor interactions using

  7. Predicting intragranular misorientation distributions in polycrystalline metals using the viscoplastic self-consistent formulation

    DEFF Research Database (Denmark)

    Zecevic, Miroslav; Pantleon, Wolfgang; Lebensohn, Ricardo A.

    2017-01-01

    In a recent paper, we reported the methodology to calculate intragranular fluctuations in the instantaneous lattice rotation rates in polycrystalline materials within the mean-field viscoplastic self-consistent (VPSC) model. This paper is concerned with the time integration and subsequent use of ...

  8. Poisson branching point processes

    International Nuclear Information System (INIS)

    Matsuo, K.; Teich, M.C.; Saleh, B.E.A.

    1984-01-01

    We investigate the statistical properties of a special branching point process. The initial process is assumed to be a homogeneous Poisson point process (HPP). The initiating events at each branching stage are carried forward to the following stage. In addition, each initiating event independently contributes a nonstationary Poisson point process (whose rate is a specified function) located at that point. The additional contributions from all points of a given stage constitute a doubly stochastic Poisson point process (DSPP) whose rate is a filtered version of the initiating point process at that stage. The process studied is a generalization of a Poisson branching process in which random time delays are permitted in the generation of events. Particular attention is given to the limit in which the number of branching stages is infinite while the average number of added events per event of the previous stage is infinitesimal. In the special case when the branching is instantaneous this limit of continuous branching corresponds to the well-known Yule--Furry process with an initial Poisson population. The Poisson branching point process provides a useful description for many problems in various scientific disciplines, such as the behavior of electron multipliers, neutron chain reactions, and cosmic ray showers

  9. Poisson brackets for fluids and plasmas

    International Nuclear Information System (INIS)

    Morrison, P.J.

    1982-01-01

    Noncanonical yet Hamiltonian descriptions are presented of many of the non-dissipative field equations that govern fluids and plasmas. The dynamical variables are the usually encountered physical variables. These descriptions have the advantage that gauge conditions are absent, but at the expense of introducing peculiar Poisson brackets. Clebsch-like potential descriptions that reverse this situations are also introduced

  10. Self-consistent beam halo studies ampersand halo diagnostic development in a continuous linear focusing channel

    International Nuclear Information System (INIS)

    Jameson, R.A.

    1994-01-01

    Beam halos are formed via self-consistent motion of the beam particles. Interactions of single particles with time-varying density distributions of other particles are a major source of halo. Aspects of these interactions are studied for an initially equilibrium distribution in a radial, linear, continuous focusing system. When there is a mismatch, it is shown that in the self-consistent system, there is a threshold in space-charge and mismatch, above which a halo is formed that extends to ∼1.5 times the initial maximum mismatch radius. Tools are sought for characterizing the halo dynamics. Testing the particles against the width of the mismatch driving resonance is useful for finding a conservative estimate of the threshold. The exit, entering and transition times, and the time evolution of the halo, are also explored using this technique. Extension to higher dimensions is briefly discussed

  11. Self-consistent approach for Bose-condensed atoms in optical lattices

    Directory of Open Access Journals (Sweden)

    V.I. Yukalov

    2013-06-01

    Full Text Available Bose atoms in optical lattices are considered at low temperatures and weak interactions, when Bose-Einstein condensate is formed. A self-consistent approach, based on the use of a representative statistical ensemble, is employed, guaranteeing a gapless spectrum of collective excitations and the validity of conservation laws. In order to show that the approach is applicable to both weak and tight binding, the problem is treated in the Bloch as well as in the Wannier representations. Both these ways result in similar expressions that are compared for the self-consistent Hartree-Fock-Bogolubov approximation. A convenient general formula for the superfluid fraction of atoms in an optical lattice is derived.

  12. Self-consistent hole motion and spin excitations in a quantum antiferromagnet

    International Nuclear Information System (INIS)

    Su, Z.B.; Yu, L.; Li, Y.M.; Lai, W.Y.

    1989-12-01

    A new quantum Bogoliubov-de Gennes (BdeG) formalism is developed to study the self-consistent motion of holes and spin excitations in a quantum antiferromagnet within the generalized t-J model. On the one hand, the effects of local distortion of spin configurations and the renormalization of the hole motion due to virtual excitations of the distorted spin background are treated on an equal footing to obtain the hole wave function and its spectrum, as well as the effective mass for a propagating hole. On the other hand, the change of the spin excitation spectrum and the spin correlations due to the presence of dynamical holes are studied within the same adiabatic approximation. The stability of the hole states with respect to such changes justifies the self-consistency of the proposed formalism. (author). 25 refs, 6 figs, 1 tab

  13. Application of self-consistent field theory to self-assembled bilayer membranes

    International Nuclear Information System (INIS)

    Zhang Ping-Wen; Shi An-Chang

    2015-01-01

    Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes. (topical review)

  14. Self-consistent theory of finite Fermi systems and radii of nuclei

    International Nuclear Information System (INIS)

    Saperstein, E. E.; Tolokonnikov, S. V.

    2011-01-01

    Present-day self-consistent approaches in nuclear theory were analyzed from the point of view of describing distributions of nuclear densities. The generalized method of the energy density functional due to Fayans and his coauthors (this is the most successful version of the self-consistent theory of finite Fermi systems) was the first among the approaches under comparison. The second was the most successful version of the Skyrme-Hartree-Fock method with the HFB-17 functional due to Goriely and his coauthors. Charge radii of spherical nuclei were analyzed in detail. Several isotopic chains of deformed nuclei were also considered. Charge-density distributions ρ ch (r) were calculated for several spherical nuclei. They were compared with model-independent data extracted from an analysis of elastic electron scattering on nuclei.

  15. More than skin deep: a self-consistency approach to the psychology of cosmetic surgery.

    Science.gov (United States)

    Burk, J; Zelen, S L; Terino, E O

    1985-08-01

    Underlying attitudes about the general self and the specific body part operated on in cosmetic surgery were investigated. It was hypothesized that female cosmetic surgery patients would feel less favorably toward their noses, faces, or breasts than toward their overall self. These marked inconsistencies would cause "normal" individuals to seek practical solutions of enhancing the esteem of the particular body part, to make it consistent with their general view of themselves. Forty female cosmetic surgery patients were tested before and 2 and 4 months after surgery. In all, 12 hypotheses were made within the general self-consistency framework and 11 were upheld at levels ranging from 0.02 to 0.001. Self-consistency theory accurately represents the female cosmetic surgery patient as a normal woman in terms of self-esteem who is attempting to remediate a consciously felt inconsistency between general and specific body-part esteem. Cosmetic surgery seems to reduce this inconsistency.

  16. Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

    OpenAIRE

    Estève , D. ,; Sarazin , Y.; Garbet , X.; Grandgirard , V.; Breton , S. ,; Donnel , P. ,; Asahi , Y. ,; Bourdelle , C.; Dif-Pradalier , G; Ehrlacher , C.; Emeriau , C.; Ghendrih , Ph; Gillot , C.; Latu , G.; Passeron , C.

    2018-01-01

    International audience; Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code [V. Grandgirard et al., Comp. Phys. Commun. 207, 35 (2016)]. A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime likely relevant for tungsten, the standard expression of the neoclassical impurity flux is shown t...

  17. Self-consistent quasi-particle RPA for the description of superfluid Fermi systems

    CERN Document Server

    Rahbi, A; Chanfray, G; Schuck, P

    2002-01-01

    Self-Consistent Quasi-Particle RPA (SCQRPA) is for the first time applied to a more level pairing case. Various filling situation and values for the coupling constant are considered. Very encouraging results in comparison with the exact solution of the model are obtaining. The nature of the low lying mode in SCQRPA is identified. The strong reduction of the number fluctuation in SCQRPA vs BCS is pointed out. The transition from superfluidity to the normal fluid case is carefully investigated.

  18. Comparative study of ring current development using empirical, dipolar, and self-consistent magnetic field simulations

    Science.gov (United States)

    Jordanova, V. K.; Zaharia, S.; Welling, D. T.

    2010-12-01

    The effects of nondipolar magnetic field configuration and the feedback of a self-consistently computed magnetic field on ring current dynamics are investigated during a double-dip storm with minima SYM-H = -90 nT at ˜2000 UT, 20 November, and SYM-H = -127 nT at ˜1000 UT, 21 November 2002. We use our kinetic ring current-atmosphere interactions model with self-consistent magnetic field (RAM-SCB) to study the redistribution of plasma in the inner magnetosphere after its fresh injection from the plasma sheet. The kinetic model is fully extended to nondipolar magnetic (B) field geometry and two-way coupled with an Euler-potential-based equilibrium model that calculates self-consistently the three-dimensional magnetic field in force balance with the anisotropic ring current distributions. The ring current source population is inferred from LANL geosynchronous satellite data; a superdense plasma sheet observed during the second storm main phase contributes significantly to ring current buildup. We find that the bounce-averaged velocities increase while the bounce-averaged geocoronal hydrogen densities decrease on the nightside when a nondipolar B field is used. A depression of the ring current fluxes and a confinement of the ring current close to Earth are thus observed on the nightside as geomagnetic activity increases. In contrast to the dipolar case, the proton anisotropy increases considerably in the postnoon sector, and the nondipolar simulations predict the excitation of intense EMIC waves at large L shells. The total ring current energy and ∣Dst∣ index calculated with the self-consistent B field are in best agreement with observations, being smaller compared to the dipolar calculations but larger than the empirical B field predictions.

  19. Screened Poisson Equation for Image Contrast Enhancement

    Directory of Open Access Journals (Sweden)

    Jean-Michel Morel

    2014-03-01

    Full Text Available In this work we propose a discussion and detailed implementation of a very simple gradient domain method that tries to eliminate the effect of nonuniform illumination and at the same time preserves the images details. This model, which to the best of our knowledge has not been explored in spite of its simplicity, acts as a high pass filter. We show that with a single contrast parameter (which keeps the same value in most experiments, the model delivers state of the art results. They compare favorably to results obtained with more complex algorithms. Our algorithm is designed for all kinds of images, but with the special specification of making minimal image detail alteration thanks to a first order fidelity term, instead of the usual zero order term. Experiments on non-uniform medical images and on hazy images illustrate significant perception gain.

  20. Estimation of a Non-homogeneous Poisson Model: An Empirical ...

    African Journals Online (AJOL)

    This article aims at applying the Nonhomogeneous Poisson process to trends of economic development. For this purpose, a modified Nonhomogeneous Poisson process is derived when the intensity rate is considered as a solution of stochastic differential equation which satisfies the geometric Brownian motion. The mean ...

  1. Formulation of Hamiltonian mechanics with even and odd Poisson brackets

    International Nuclear Information System (INIS)

    Khudaverdyan, O.M.; Nersesyan, A.P.

    1987-01-01

    A possibility is studied as to constrict the odd Poisson bracket and odd Hamiltonian by the given dynamics in phase superspace - the even Poisson bracket and even Hamiltonian so the transition to the new structure does not change the equations of motion. 9 refs

  2. Simulations of Tokamak Edge Turbulence Including Self-Consistent Zonal Flows

    Science.gov (United States)

    Cohen, Bruce; Umansky, Maxim

    2013-10-01

    Progress on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge is summarized in this mini-conference talk. A more detailed report on this work is presented in a poster at this conference. This work extends our previous work to include self-consistent zonal flows and their effects. The previous work addressed the simulation of L-mode tokamak edge turbulence using the turbulence code BOUT. The calculations used realistic single-null geometry and plasma parameters of the DIII-D tokamak and produced fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the US Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.

  3. Calculations of molecular ionization energies using a self-consistent-charge Hartree-Fock-Slater method

    Science.gov (United States)

    Rosen, A.; Ellis, D. E.; Adachi, H.; Averill, F. W.

    1976-01-01

    A numerical-variational method for performing self-consistent molecular calculations in the Hartree-Fock-Slater (HFS) model is presented. Molecular wavefunctions are expanded in terms of basis sets constructed from numerical HFS solutions of selected one-center atomlike problems. Binding energies and wavefunctions for the molecules are generated using a discrete variational method for a given molecular potential. In the self-consistent-charge (SCC) approximation to the complete self-consistent-field (SCF) method, results of a Mulliken population analysis of the molecular eigenfunctions are used in each iteration to produce 'atomic' occupation numbers. The simplest SCC potential is then obtained from overlapping spherical atomlike charge distributions. Molecular ionization energies are calculated using the transition-state procedure; results are given for CO, H2O, H2S, AlCl, InCl, and the Ni5O surface complex. Agreement between experimental and theoretical ionization energies for the free-molecule valence levels is generally within 1 eV. The simple SCC procedure gives a reasonably good approximation to the molecular potential, as shown by comparison with experiment, and with complete SCF calculations for CO, H2O, and H2S.

  4. Calculation of the self-consistent current distribution and coupling of an RF antenna array

    International Nuclear Information System (INIS)

    Ballico, M.; Puri, S.

    1993-10-01

    A self-consistent calculation of the antenna current distribution and fields in an axisymmetric cylindrical geometry for the ICRH antenna-plasma coupling problem is presented. Several features distinguish this calculation from other codes presently available. 1. Variational form: The formulation of the self consistent antenna current problem in a variational form allows good convergence and stability of the algorithm. 2. Multiple straps: Allows modelling of (a) the current distribution across the width of the strap (by dividing it up into sub straps) (b) side limiters and septum (c) antenna cross-coupling. 3. Analytic calculation of the antenna field and calculation of the antenna self-consistent current distribution, (given the surface impedance matrix) gives rapid calculation. 4. Framed for parallel computation on several different parallel architectures (as well as serial) gives a large speed improvement to the user. Results are presented for both Alfven wave heating and current drive antenna arrays, showing the optimal coupling to be achieved for toroidal mode numbers 8< n<10 for typical ASDEX upgrade plasmas. Simulations of the ASDEX upgrade antenna show the importance of the current distribution across the antenna and of image currents flowing in the side limiters, and an analysis of a proposed asymmetric ITER antenna is presented. (orig.)

  5. Two-particle irreducible effective actions versus resummation: Analytic properties and self-consistency

    Directory of Open Access Journals (Sweden)

    Michael Brown

    2015-11-01

    Full Text Available Approximations based on two-particle irreducible (2PI effective actions (also known as Φ-derivable, Cornwall–Jackiw–Tomboulis or Luttinger–Ward functionals depending on context have been widely used in condensed matter and non-equilibrium quantum/statistical field theory because this formalism gives a robust, self-consistent, non-perturbative and systematically improvable approach which avoids problems with secular time evolution. The strengths of 2PI approximations are often described in terms of a selective resummation of Feynman diagrams to infinite order. However, the Feynman diagram series is asymptotic and summation is at best a dangerous procedure. Here we show that, at least in the context of a toy model where exact results are available, the true strength of 2PI approximations derives from their self-consistency rather than any resummation. This self-consistency allows truncated 2PI approximations to capture the branch points of physical amplitudes where adjustments of coupling constants can trigger an instability of the vacuum. This, in effect, turns Dyson's argument for the failure of perturbation theory on its head. As a result we find that 2PI approximations perform better than Padé approximation and are competitive with Borel–Padé resummation. Finally, we introduce a hybrid 2PI–Padé method.

  6. Self-consistent calculation of particle-hole diagrams on the Matsubara frequency: FLEX approximation

    International Nuclear Information System (INIS)

    Rodriguez-Nunez, J.J.

    1997-01-01

    We implement the numerical method of summing Green function diagrams on the Matsubara frequency axis for the fluctuation exchange (FLEX) approximation. Our method has previously been applied to the attractive Hubbard model for low density. Here we apply our numerical algorithm to the Hubbard model close to half filling (ρ=0.40), and for T/t = 0.03, in order to study the dynamics of one- and two-particle Green functions. For the values of the chosen parameters we see the formation of three branches which we associate with the a two-peak structure in the imaginary part of the self-energy. We have compared our fully self-consistent FLEX solutions with a lower order approximation where the internal Green functions are approximated by free Green functions. These two approaches the fully self consistent and the non-self consistent ones give different results for the parameters considered here. However, they have similar global results for small densities. (author)

  7. Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

    Science.gov (United States)

    Estève, D.; Sarazin, Y.; Garbet, X.; Grandgirard, V.; Breton, S.; Donnel, P.; Asahi, Y.; Bourdelle, C.; Dif-Pradalier, G.; Ehrlacher, C.; Emeriau, C.; Ghendrih, Ph.; Gillot, C.; Latu, G.; Passeron, C.

    2018-03-01

    Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code (Grandgirard et al 2016 Comput. Phys. Commun. 207 35). A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime that is probably relevant for tungsten, the standard expression for the neoclassical impurity flux is shown to be recovered from gyrokinetics with the employed collision operator. Purely neoclassical simulations of deuterium plasma with trace impurities of helium, carbon and tungsten lead to impurity diffusion coefficients, inward pinch velocities due to density peaking, and thermo-diffusion terms which quantitatively agree with neoclassical predictions and NEO simulations (Belli et al 2012 Plasma Phys. Control. Fusion 54 015015). The thermal screening factor appears to be less than predicted analytically in the Pfirsch-Schlüter regime, which can be detrimental to fusion performance. Finally, self-consistent nonlinear simulations have revealed that the tungsten impurity flux is not the sum of turbulent and neoclassical fluxes computed separately, as is usually assumed. The synergy partly results from the turbulence-driven in-out poloidal asymmetry of tungsten density. This result suggests the need for self-consistent simulations of impurity transport, i.e. including both turbulence and neoclassical physics, in view of quantitative predictions for ITER.

  8. A simple and self-consistent geostrophic-force-balance model of the thermohaline circulation with boundary mixing

    Directory of Open Access Journals (Sweden)

    J. Callies

    2012-01-01

    Full Text Available A simple model of the thermohaline circulation (THC is formulated, with the objective to represent explicitly the geostrophic force balance of the basinwide THC. The model comprises advective-diffusive density balances in two meridional-vertical planes located at the eastern and the western walls of a hemispheric sector basin. Boundary mixing constrains vertical motion to lateral boundary layers along these walls. Interior, along-boundary, and zonally integrated meridional flows are in thermal-wind balance. Rossby waves and the absence of interior mixing render isopycnals zonally flat except near the western boundary, constraining meridional flow to the western boundary layer. The model is forced by a prescribed meridional surface density profile.

    This two-plane model reproduces both steady-state density and steady-state THC structures of a primitive-equation model. The solution shows narrow deep sinking at the eastern high latitudes, distributed upwelling at both boundaries, and a western boundary current with poleward surface and equatorward deep flow. The overturning strength has a 2/3-power-law dependence on vertical diffusivity and a 1/3-power-law dependence on the imposed meridional surface density difference. Convective mixing plays an essential role in the two-plane model, ensuring that deep sinking is located at high latitudes. This role of convective mixing is consistent with that in three-dimensional models and marks a sharp contrast with previous two-dimensional models.

    Overall, the two-plane model reproduces crucial features of the THC as simulated in simple-geometry three-dimensional models. At the same time, the model self-consistently makes quantitative a conceptual picture of the three-dimensional THC that hitherto has been expressed either purely qualitatively or not self-consistently.

  9. Geometry of the self-consistent collective-coordinate method for the large-amplitude collective motion

    International Nuclear Information System (INIS)

    Sakata, Fumihiko; Marumori, Toshio; Hashimoto, Yukio; Une, Tsutomu.

    1983-05-01

    The geometry of the self-consistent collective-coordinate (SCC) method formulated within the framework of the time-dependent Hartree-Fock (TDHF) theory is investigated by associating the variational parameters with a symplectic manifold (a TDHF manifold). With the use of a canonical-variables parametrization, it is shown that the TDHF equation is equivalent to the canonical equations of motion in classical mechanics in the TDHF manifold. This enables us to investigate geometrical structure of the SCC method in the language of the classical mechanics. The SCC method turns out to give a prescription how to dynamically extract a ''maximally-decoupled'' collective submanifold (hypersurface) out of the TDHF manifold, in such a way that a certain kind of trajectories corresponding to the large-amplitude collective motion under consideration can be reproduced on the hypersurface as precisely as possible. The stability of the hypersurface at each point on it is investigated, in order to see whether the hypersurface obtained by the SCC method is really an approximate integral surface in the TDHF manifold or not. (author)

  10. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

    International Nuclear Information System (INIS)

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S.; Shirley, Eric L.; Prendergast, David

    2017-01-01

    Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

  11. Plasma and BIAS Modeling: Self-Consistent Electrostatic Particle-in-Cell with Low-Density Argon Plasma for TiC

    Directory of Open Access Journals (Sweden)

    Jürgen Geiser

    2011-01-01

    processes. In this paper we present a new model taken into account a self-consistent electrostatic-particle in cell model with low density Argon plasma. The collision model are based of Monte Carlo simulations is discussed for DC sputtering in lower pressure regimes. In order to simulate transport phenomena within sputtering processes realistically, a spatial and temporal knowledge of the plasma density and electrostatic field configuration is needed. Due to relatively low plasma densities, continuum fluid equations are not applicable. We propose instead a Particle-in-cell (PIC method, which allows the study of plasma behavior by computing the trajectories of finite-size particles under the action of an external and self-consistent electric field defined in a grid of points.

  12. Self-consistent Hartree energy band calculation for manganese oxide (MnO)

    International Nuclear Information System (INIS)

    Bakhshai, A.

    1982-01-01

    A self-consistent Hartree energy band calculation was done for the MnO crystal using the linear combination of atomic orbitals (LCAO) method. Gaussian type atomic orbitals were used in the LCAO method. This calculation was done for paramagnetic MnO with the NaCl lattice structure. The results show that the energy bands around the Fermi level of MnO are unusually flat, meaning that the electrons in this region are strongly localized. Therefore short range correlation was added to the results of this band calculation. The short range correlation effects were added by calculating atomic type corrections to the original band structure. The results of this correlation calculation show that a large amount of energy is required to excite an electron from the Mn 3d band. Therefore the lowest excitation (the one that requires the least energy) is an excitation from the top of the O 2p band to the Fermi level. This yields a fundamental band gap of 4.8 eV which is in good agreement with optical absorption experiments. This fundamental band gap of 4.8 eV implies that MnO is an insulator, in agreement with conductivity experiments. The Hartree results for the valence bands of MnO agree very well with the results of photoemission experiments. In comparison to the photoemission data, the results of the self-consistent Hartree calculation are an order of magnitude better than the results of the only other band calculation for MnO. Comparison with band calculations for other transition metal oxides (other than MnO) imply that with a good self-consistent Hartree energy band calculation for MnO can be superior

  13. Effect of self-consistency group intervention for adolescents with schizophrenia: An inpatient randomized controlled trial.

    Science.gov (United States)

    She, Pan; Zeng, Hongling; Yang, Bingxiang

    2016-02-01

    The aim of the study was to explore the efficacy of structural group therapy on the self-consistency and congruence of inpatient adolescents with a diagnosis of schizophrenia. Sixty inpatient adolescents with schizophrenia were randomly assigned to an intervention group (n = 30) and a control group (n = 30). The intervention group was provided with a 12-session structural group therapy program for six weeks (1 h, two times per week), while the control group participated in a handicraft group. All patients were assessed with the Self-Consistency and Congruence Scale (SCCS) and the Positive and Negative Syndrome Scale (PANSS) at pretest, posttest, three-month and one-year follow-up. The results were analyzed using t-test and repeated measures ANOVA. The two groups had no significant difference at the pre-test of outcome measures (p > 0.05). Significant differences existed between the two groups in ego-dystonic, self-flexibility, SCCS scores, positive syndrome, general psychopathology and PANSS scores after the intervention (p < 0.05). At the three-month follow-up, ego-dystonic, self-flexibility and PANSS scores were also found to be significantly different between the two groups (p < 0.05). But the outcome measures were not significantly different between the two groups at the one-year follow-up. Structural group therapy in a mental health setting had a positive effect on improving self-consistency and congruence, positive symptoms and general psychopathology of inpatient adolescents with a diagnosis of schizophrenia. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Self-consistent electronic structure of the contracted tungsten (001) surface

    International Nuclear Information System (INIS)

    Posternak, M.; Krakauer, H.; Freeman, A.J.

    1982-01-01

    Self-consistent linearized-augmented-plane-wave energy-band studies using the warped muffin-tin approximation for a seven-layer W(001) single slab with the surface-layer separation contracted by 6% of the bulk interlayer spacing are reported. Surface electronic structure, local densities of states, generalized susceptibility for the surface, work function, and core-level shifts are found to have insignificant differences with corresponding results for the unrelaxed surface. Several differences in surface states between theory and recent angle-resolved photoemission experiments are discussed in the light of new proposed models of the actual unreconstructed surface structure at high temperatures

  15. Interstellar turbulence model : A self-consistent coupling of plasma and neutral fluids

    International Nuclear Information System (INIS)

    Shaikh, Dastgeer; Zank, Gary P.; Pogorelov, Nikolai

    2006-01-01

    We present results of a preliminary investigation of interstellar turbulence based on a self-consistent two-dimensional fluid simulation model. Our model describes a partially ionized magnetofluid interstellar medium (ISM) that couples a neutral hydrogen fluid to a plasma through charge exchange interactions and assumes that the ISM turbulent correlation scales are much bigger than the shock characteristic length-scales, but smaller than the charge exchange mean free path length-scales. The shocks have no influence on the ISM turbulent fluctuations. We find that nonlinear interactions in coupled plasma-neutral ISM turbulence are influenced substantially by charge exchange processes

  16. Self-consistent particle distribution of a bunched beam in RF field

    CERN Document Server

    Batygin, Y K

    2002-01-01

    An analytical solution for the self-consistent particle equilibrium distribution in an RF field with transverse focusing is found. The solution is attained in the approximation of a high brightness beam. The distribution function in phase space is determined as a stationary function of the energy integral. Equipartitioning of the beam distribution between degrees of freedom follows directly from the choice of the stationary distribution function. Analytical expressions for r-z equilibrium beam profile and maximum beam current in RF field are obtained.

  17. Self-consistency in the phonon space of the particle-phonon coupling model

    Science.gov (United States)

    Tselyaev, V.; Lyutorovich, N.; Speth, J.; Reinhard, P.-G.

    2018-04-01

    In the paper the nonlinear generalization of the time blocking approximation (TBA) is presented. The TBA is one of the versions of the extended random-phase approximation (RPA) developed within the Green-function method and the particle-phonon coupling model. In the generalized version of the TBA the self-consistency principle is extended onto the phonon space of the model. The numerical examples show that this nonlinear version of the TBA leads to the convergence of results with respect to enlarging the phonon space of the model.

  18. Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

    DEFF Research Database (Denmark)

    Strange, M.; Rostgaard, Carsten; Hakkinen, H.

    2011-01-01

    of benzenedithiol and benzenediamine is one-fifth that predicted by standard density functional theory (DFT), in very good agreement with experiments. In contrast, the widely studied benzenedithiolate structure is found to have a significantly higher conductance due to the unsaturated sulfur bonds. These findings...... (exchange) on the molecule and dynamical screening at the metal-molecule interface. The main effect of the GW self-energy is to renormalize the level positions; however, its influence on the shape of molecular resonances also affects the conductance. Non-self-consistent G(0)W(0) calculations, starting from...

  19. Self-consistent removal of sawtooth oscillations from transient plasma data by generalized singular value decomposition

    International Nuclear Information System (INIS)

    Erba, M.; Mattioli, M.; Segui, J.L.

    1997-10-01

    This paper addresses the problem of removing sawtooth oscillations from multichannel plasma data in a self-consistent way, thereby preserving transients that have a different physical origin. The technique which does this is called the Generalized Singular Value Decomposition (GSVD), and its properties are discussed. Using the GSVD, we analyze spatially resolved electron temperature measurements from the Tore Supra tokamak, made in transient regimes that are perturbed either by the laser blow-off injection of impurities or by pellet injection. Non-local transport issues are briefly discussed. (author)

  20. Alfven-wave particle interaction in finite-dimensional self-consistent field model

    International Nuclear Information System (INIS)

    Padhye, N.; Horton, W.

    1998-01-01

    A low-dimensional Hamiltonian model is derived for the acceleration of ions in finite amplitude Alfven waves in a finite pressure plasma sheet. The reduced low-dimensional wave-particle Hamiltonian is useful for describing the reaction of the accelerated ions on the wave amplitudes and phases through the self-consistent fields within the envelope approximation. As an example, the authors show for a single Alfven wave in the central plasma sheet of the Earth's geotail, modeled by the linear pinch geometry called the Harris sheet, the time variation of the wave amplitude during the acceleration of fast protons

  1. Self-consistent orbital evolution of a particle around a Schwarzschild black hole.

    Science.gov (United States)

    Diener, Peter; Vega, Ian; Wardell, Barry; Detweiler, Steven

    2012-05-11

    The motion of a charged particle is influenced by the self-force arising from the particle's interaction with its own field. In a curved spacetime, this self-force depends on the entire past history of the particle and is difficult to evaluate. As a result, all existing self-force evaluations in curved spacetime are for particles moving along a fixed trajectory. Here, for the first time, we overcome this long-standing limitation and present fully self-consistent orbits and waveforms of a scalar charged particle around a Schwarzschild black hole.

  2. Self-consistent Capacitance-Voltage Characterization of Gate-all-around Graded Nanowire Transistor

    OpenAIRE

    Khan, Saeed Uz Zaman; Hossain, Md. Shafayat; Hossen, Md. Obaidul; Rahman, Fahim Ur; Zaman, Rifat; Khosru, Quazi D. M.

    2014-01-01

    This paper presents a self-consistent numerical model for calculating the charge profile and gate capacitance and therefore obtaining C-V characterization for a gate-all-around graded nanowire MOSFET with a high mobility axially graded In0.75Ga0.25As + In0.53Ga0.47As channel incorporating strain and atomic layer deposited Al2O3/20nm Ti gate. C-V characteristics with introduction and variation of In-composition grading and also grading in doping concentration are explored.Finite element method...

  3. Optical absorption of dilute nitride alloys using self-consistent Green’s function method

    OpenAIRE

    Seifikar, Masoud; O’Reilly, Eoin P; Fahy, Stephen

    2014-01-01

    We have calculated the optical absorption for InGaNAs and GaNSb using the band anticrossing (BAC) model and a self-consistent Green’s function (SCGF) method. In the BAC model, we include the interaction of isolated and pair N levels with the host matrix conduction and valence bands. In the SCGF approach, we include a full distribution of N states, with non-parabolic conduction and light-hole bands, and parabolic heavy-hole and spin-split-off bands. The comparison with experiments shows that t...

  4. Self-consistent treatment of spin and magnetization dynamic effect in spin transfer switching

    International Nuclear Information System (INIS)

    Guo Jie; Tan, Seng Ghee; Jalil, Mansoor Bin Abdul; Koh, Dax Enshan; Han, Guchang; Meng, Hao

    2011-01-01

    The effect of itinerant spin moment (m) dynamic in spin transfer switching has been ignored in most previous theoretical studies of the magnetization (M) dynamics. Thus in this paper, we proposed a more refined micromagnetic model of spin transfer switching that takes into account in a self-consistent manner of the coupled m and M dynamics. The numerical results obtained from this model further shed insight on the switching profiles of m and M, both of which show particular sensitivity to parameters such as the anisotropy field, the spin torque field, and the initial deviation between m and M.

  5. Self-consistent assessment of Englert-Schwinger model on atomic properties.

    Science.gov (United States)

    Lehtomäki, Jouko; Lopez-Acevedo, Olga

    2017-12-21

    Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-15vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

  6. Self-consistent steady state and dust-ion-acoustic soliton propagation in inhomogeneous plasmas

    International Nuclear Information System (INIS)

    Li Yangfang; Ma, J.X.

    2005-01-01

    The steady state of an inhomogeneous collisional dusty plasma is formulated self-consistently and the dust-ion-acoustic soliton propagation in such a plasma is studied by using the reductive perturbation method. The steady state is governed by the ambipolar diffusion theory, which includes the spatially varying collisions of electrons and ions with dust grains and is solved numerically with the boundary value problem. The effects of the nonuniformity of the equilibrium quantities on the solitons are considered. It is shown that the property of the solitons, especially the characteristic width, are sensitive to the variations of the steady state

  7. Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

    DEFF Research Database (Denmark)

    Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika

    1994-01-01

    to corresponding individual gauges for localized orbitals (IGLO) results. The London results show better basis set convergence than IGLO, especially for heavier atoms. It is shown that the choice of active space is crucial for determination of accurate nuclear shielding constants.......Nuclear shielding calculations are presented for multiconfigurational self-consistent field wave functions using London atomic orbitals (gauge invariant atomic orbitals). Calculations of nuclear shieldings for eight molecules (H2O, H2S, CH4, N2, CO, HF, F2, and SO2) are presented and compared...

  8. Self-consistent nonlinearly polarizable shell-model dynamics for ferroelectric materials

    International Nuclear Information System (INIS)

    Mkam Tchouobiap, S.E.; Kofane, T.C.; Ngabireng, C.M.

    2002-11-01

    We investigate the dynamical properties of the polarizable shellmodel with a symmetric double Morse-type electron-ion interaction in one ionic species. A variational calculation based on the Self-Consistent Einstein Model (SCEM) shows that a theoretical ferroelectric (FE) transition temperature can be derive which demonstrates the presence of a first-order phase transition for the potassium selenate (K 2 SeO 4 ) crystal around Tc 91.5 K. Comparison of the model calculation with the experimental critical temperature yields satisfactory agreement. (author)

  9. A self-consistent model for thermodynamics of multicomponent solid solutions

    International Nuclear Information System (INIS)

    Svoboda, J.; Fischer, F.D.

    2016-01-01

    The self-consistent concept recently published in this journal (108, 27–30, 2015) is extended from a binary to a multicomponent system. This is possible by exploiting the trapping concept as basis for including the interaction of atoms in terms of pairs (e.g. A–A, B–B, C–C…) and couples (e.g. A–B, B–C, …) in a multicomponent system with A as solvent and B, C, … as dilute solutes. The model results in a formulation of Gibbs-energy, which can be minimized. Examples show that the couple and pair formation may influence the equilibrium Gibbs energy markedly.

  10. Self-consistent quasiparticle formulation of a multiphonon method and its application to the neutron-rich O20 nucleus

    Science.gov (United States)

    De Gregorio, G.; Knapp, F.; Lo Iudice, N.; Vesely, P.

    2016-04-01

    A Bogoliubov quasiparticle formulation of an equation-of-motion phonon method, suited for open-shell nuclei, is derived. Like its particle-hole version, it consists of deriving a set of equations of motions whose iterative solution generates an orthonormal basis of n -phonon states (n =0 ,1 ,2 ,... ), built of quasiparticle Tamm-Dancoff phonons, which simplifies the solution of the eigenvalue problem. The method is applied to the open-shell neutron-rich O20 for illustrative purposes. A Hartree-Fock-Bogoliubov canonical basis, derived from an intrinsic two-body optimized chiral Hamiltonian, is used to derive and solve the eigenvalue equations in a space encompassing a truncated two-phonon basis. The spurious admixtures induced by the violation of the particle number and the center-of-mass motion are eliminated to a large extent by a Gram-Schmidt orthogonalization procedure. The calculation takes into account the Pauli principle, is self-consistent, and is parameter free except for the energy cutoff used to truncate the two-phonon basis, which induces an increasing depression of the ground state through its strong coupling to the quasiparticle vacuum. Such a cutoff is fixed so as to reproduce the first 1- level. The two-phonon states are shown to enhance the level density of the low-energy spectrum, consistently with the data, and to induce a fragmentation of the E 1 strength which, while accounting for the very low E 1 transitions, is not sufficient to reproduce the experimental cross section in the intermediate energy region. This and other discrepancies suggest the need of including the three-phonon states. These are also expected to offset the action of the two phonons on the quasiparticle vacuum and, therefore, free the calculation from any parameter.

  11. On a Poisson homogeneous space of bilinear forms with a Poisson-Lie action

    Science.gov (United States)

    Chekhov, L. O.; Mazzocco, M.

    2017-12-01

    Let \\mathscr A be the space of bilinear forms on C^N with defining matrices A endowed with a quadratic Poisson structure of reflection equation type. The paper begins with a short description of previous studies of the structure, and then this structure is extended to systems of bilinear forms whose dynamics is governed by the natural action A\\mapsto B ABT} of the {GL}_N Poisson-Lie group on \\mathscr A. A classification is given of all possible quadratic brackets on (B, A)\\in {GL}_N× \\mathscr A preserving the Poisson property of the action, thus endowing \\mathscr A with the structure of a Poisson homogeneous space. Besides the product Poisson structure on {GL}_N× \\mathscr A, there are two other (mutually dual) structures, which (unlike the product Poisson structure) admit reductions by the Dirac procedure to a space of bilinear forms with block upper triangular defining matrices. Further generalisations of this construction are considered, to triples (B,C, A)\\in {GL}_N× {GL}_N× \\mathscr A with the Poisson action A\\mapsto B ACT}, and it is shown that \\mathscr A then acquires the structure of a Poisson symmetric space. Generalisations to chains of transformations and to the quantum and quantum affine algebras are investigated, as well as the relations between constructions of Poisson symmetric spaces and the Poisson groupoid. Bibliography: 30 titles.

  12. Paretian Poisson Processes

    Science.gov (United States)

    Eliazar, Iddo; Klafter, Joseph

    2008-05-01

    Many random populations can be modeled as a countable set of points scattered randomly on the positive half-line. The points may represent magnitudes of earthquakes and tornados, masses of stars, market values of public companies, etc. In this article we explore a specific class of random such populations we coin ` Paretian Poisson processes'. This class is elemental in statistical physics—connecting together, in a deep and fundamental way, diverse issues including: the Poisson distribution of the Law of Small Numbers; Paretian tail statistics; the Fréchet distribution of Extreme Value Theory; the one-sided Lévy distribution of the Central Limit Theorem; scale-invariance, renormalization and fractality; resilience to random perturbations.

  13. A self-consistency check for unitary propagation of Hawking quanta

    Science.gov (United States)

    Baker, Daniel; Kodwani, Darsh; Pen, Ue-Li; Yang, I.-Sheng

    2017-11-01

    The black hole information paradox presumes that quantum field theory in curved space-time can provide unitary propagation from a near-horizon mode to an asymptotic Hawking quantum. Instead of invoking conjectural quantum-gravity effects to modify such an assumption, we propose a self-consistency check. We establish an analogy to Feynman’s analysis of a double-slit experiment. Feynman showed that unitary propagation of the interfering particles, namely ignoring the entanglement with the double-slit, becomes an arbitrarily reliable assumption when the screen upon which the interference pattern is projected is infinitely far away. We argue for an analogous self-consistency check for quantum field theory in curved space-time. We apply it to the propagation of Hawking quanta and test whether ignoring the entanglement with the geometry also becomes arbitrarily reliable in the limit of a large black hole. We present curious results to suggest a negative answer, and we discuss how this loss of naive unitarity in QFT might be related to a solution of the paradox based on the soft-hair-memory effect.

  14. Validation study of the magnetically self-consistent inner magnetosphere model RAM-SCB

    Science.gov (United States)

    Yu, Yiqun; Jordanova, Vania; Zaharia, Sorin; Koller, Josef; Zhang, Jichun; Kistler, Lynn M.

    2012-03-01

    The validation of the magnetically self-consistent inner magnetospheric model RAM-SCB developed at Los Alamos National Laboratory is presented here. The model consists of two codes: a kinetic ring current-atmosphere interaction model (RAM) and a 3-D equilibrium magnetic field code (SCB). The validation is conducted by simulating two magnetic storm events and then comparing the model results against a variety of satellite in situ observations, including the magnetic field from Cluster and Polar spacecraft, ion differential flux from the Cluster/CODIF (Composition and Distribution Function) analyzer, and the ground-based SYM-H index. The model prediction of the magnetic field is in good agreement with observations, which indicates the model's capability of representing well the inner magnetospheric field configuration. This provides confidence for the RAM-SCB model to be utilized for field line and drift shell tracing, which are needed in radiation belt studies. While the SYM-H index, which reflects the total ring current energy content, is generally reasonably reproduced by the model using the Weimer electric field model, the modeled ion differential flux clearly depends on the electric field strength, local time, and magnetic activity level. A self-consistent electric field approach may be needed to improve the model performance in this regard.

  15. Bosons system with finite repulsive interaction: self-consistent field method

    International Nuclear Information System (INIS)

    Renatino, M.M.B.

    1983-01-01

    Some static properties of a boson system (T = zero degree Kelvin), under the action of a repulsive potential are studied. For the repulsive potential, a model was adopted consisting of a region where it is constant (r c ), and a decay as 1/r (r > r c ). The self-consistent field approximation used takes into account short range correlations through a local field corrections, which leads to an effective field. The static structure factor S(q-vector) and the effective potential ψ(q-vector) are obtained through a self-consistent calculation. The pair-correlation function g(r-vector) and the energy of the collective excitations E(q-vector) are also obtained, from the structure factor. The density of the system and the parameters of the repulsive potential, that is, its height and the size of the constant region were used as variables for the problem. The results obtained for S(q-vector), g(r-vector) and E(q-vector) for a fixed ratio r o /r c and a variable λ, indicates the raising of a system structure, which is more noticeable when the potential became more repulsive. (author)

  16. Effects of self-consistency in a Green's function description of saturation in nuclear matter

    International Nuclear Information System (INIS)

    Dewulf, Y.; Neck, D. van; Waroquier, M.

    2002-01-01

    The binding energy in nuclear matter is evaluated within the framework of self-consistent Green's function theory, using a realistic nucleon-nucleon interaction. The two-body dynamics is solved at the level of summing particle-particle and hole-hole ladders. We go beyond the on-shell approximation and use intermediary propagators with a discrete-pole structure. A three-pole approximation is used, which provides a good representation of the quasiparticle excitations, as well as reproducing the zeroth- and first-order energy-weighted moments in both the nucleon removal and addition domains of the spectral function. Results for the binding energy are practically independent of the details of the discretization scheme. The main effect of the increased self-consistency is to introduce an additional density dependence, which causes a shift towards lower densities and smaller binding energies, as compared to a (continuous choice) Brueckner calculation with the same interaction. Particle number conservation and the Hugenholz-Van Hove theorem are satisfied with reasonable accuracy

  17. Self-consistent theory of finite Fermi systems and Skyrme–Hartree–Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Saperstein, E. E., E-mail: saper@mbslab.kiae.ru; Tolokonnikov, S. V. [National Research Center Kurchatov Institute (Russian Federation)

    2016-11-15

    Recent results obtained on the basis of the self-consistent theory of finite Fermi systems by employing the energy density functional proposed by Fayans and his coauthors are surveyed. These results are compared with the predictions of Skyrme–Hartree–Fock theory involving several popular versions of the Skyrme energy density functional. Spherical nuclei are predominantly considered. The charge radii of even and odd nuclei and features of low-lying 2{sup +} excitations in semimagic nuclei are discussed briefly. The single-particle energies ofmagic nuclei are examined inmore detail with allowance for corrections to mean-field theory that are induced by particle coupling to low-lying collective surface excitations (phonons). The importance of taking into account, in this problem, nonpole (tadpole) diagrams, which are usually disregarded, is emphasized. The spectroscopic factors of magic and semimagic nuclei are also considered. In this problem, only the surface term stemming from the energy dependence induced in the mass operator by the exchange of surface phonons is usually taken into account. The volume contribution associated with the energy dependence initially present in the mass operator within the self-consistent theory of finite Fermi systems because of the exchange of high-lying particle–hole excitations is also included in the spectroscopic factor. The results of the first studies that employed the Fayans energy density functional for deformed nuclei are also presented.

  18. An eigenvalue approach to quantum plasmonics based on a self-consistent hydrodynamics method

    Science.gov (United States)

    Ding, Kun; Chan, C. T.

    2018-02-01

    Plasmonics has attracted much attention not only because it has useful properties such as strong field enhancement, but also because it reveals the quantum nature of matter. To handle quantum plasmonics effects, ab initio packages or empirical Feibelman d-parameters have been used to explore the quantum correction of plasmonic resonances. However, most of these methods are formulated within the quasi-static framework. The self-consistent hydrodynamics model offers a reliable approach to study quantum plasmonics because it can incorporate the quantum effect of the electron gas into classical electrodynamics in a consistent manner. Instead of the standard scattering method, we formulate the self-consistent hydrodynamics method as an eigenvalue problem to study quantum plasmonics with electrons and photons treated on the same footing. We find that the eigenvalue approach must involve a global operator, which originates from the energy functional of the electron gas. This manifests the intrinsic nonlocality of the response of quantum plasmonic resonances. Our model gives the analytical forms of quantum corrections to plasmonic modes, incorporating quantum electron spill-out effects and electrodynamical retardation. We apply our method to study the quantum surface plasmon polariton for a single flat interface.

  19. A pedestal temperature model with self-consistent calculation of safety factor and magnetic shear

    International Nuclear Information System (INIS)

    Onjun, T; Siriburanon, T; Onjun, O

    2008-01-01

    A pedestal model based on theory-motivated models for the pedestal width and the pedestal pressure gradient is developed for the temperature at the top of the H-mode pedestal. The pedestal width model based on magnetic shear and flow shear stabilization is used in this study, where the pedestal pressure gradient is assumed to be limited by first stability of infinite n ballooning mode instability. This pedestal model is implemented in the 1.5D BALDUR integrated predictive modeling code, where the safety factor and magnetic shear are solved self-consistently in both core and pedestal regions. With the self-consistently approach for calculating safety factor and magnetic shear, the effect of bootstrap current can be correctly included in the pedestal model. The pedestal model is used to provide the boundary conditions in the simulations and the Multi-mode core transport model is used to describe the core transport. This new integrated modeling procedure of the BALDUR code is used to predict the temperature and density profiles of 26 H-mode discharges. Simulations are carried out for 13 discharges in the Joint European Torus and 13 discharges in the DIII-D tokamak. The average root-mean-square deviation between experimental data and the predicted profiles of the temperature and the density, normalized by their central values, is found to be about 14%

  20. Development of a self-consistent lightning NOx simulation in large-scale 3-D models

    Science.gov (United States)

    Luo, Chao; Wang, Yuhang; Koshak, William J.

    2017-03-01

    We seek to develop a self-consistent representation of lightning NOx (LNOx) simulation in a large-scale 3-D model. Lightning flash rates are parameterized functions of meteorological variables related to convection. We examine a suite of such variables and find that convective available potential energy and cloud top height give the best estimates compared to July 2010 observations from ground-based lightning observation networks. Previous models often use lightning NOx vertical profiles derived from cloud-resolving model simulations. An implicit assumption of such an approach is that the postconvection lightning NOx vertical distribution is the same for all deep convection, regardless of geographic location, time of year, or meteorological environment. Detailed observations of the lightning channel segment altitude distribution derived from the NASA Lightning Nitrogen Oxides Model can be used to obtain the LNOx emission profile. Coupling such a profile with model convective transport leads to a more self-consistent lightning distribution compared to using prescribed postconvection profiles. We find that convective redistribution appears to be a more important factor than preconvection LNOx profile selection, providing another reason for linking the strength of convective transport to LNOx distribution.

  1. Self-consistent modeling of laminar electrohydrodynamic plumes from ultra-sharp needles in cyclohexane

    Science.gov (United States)

    Becerra, Marley; Frid, Henrik; Vázquez, Pedro A.

    2017-12-01

    This paper presents a self-consistent model of electrohydrodynamic (EHD) laminar plumes produced by electron injection from ultra-sharp needle tips in cyclohexane. Since the density of electrons injected into the liquid is well described by the Fowler-Nordheim field emission theory, the injection law is not assumed. Furthermore, the generation of electrons in cyclohexane and their conversion into negative ions is included in the analysis. Detailed steady-state characteristics of EHD plumes under weak injection and space-charge limited injection are studied. It is found that the plume characteristics far from both electrodes and under weak injection can be accurately described with an asymptotic simplified solution proposed by Vazquez et al. ["Dynamics of electrohydrodynamic laminar plumes: Scaling analysis and integral model," Phys. Fluids 12, 2809 (2000)] when the correct longitudinal electric field distribution and liquid velocity radial profile are used as input. However, this asymptotic solution deviates from the self-consistently calculated plume parameters under space-charge limited injection since it neglects the radial variations of the electric field produced by a high-density charged core. In addition, no significant differences in the model estimates of the plume are found when the simulations are obtained either with the finite element method or with a diffusion-free particle method. It is shown that the model also enables the calculation of the current-voltage characteristic of EHD laminar plumes produced by electron field emission, with good agreement with measured values reported in the literature.

  2. Self-consistent separable random-phase approximation for Skyrme forces: Giant resonances in axial nuclei

    International Nuclear Information System (INIS)

    Nesterenko, V. O.; Dolci, D. S.; Kleinig, W.; Kvasil, J.; Vesely, P.; Reinhard, P.-G.

    2006-01-01

    We formulate the self-consistent separable random phase approximation (SRPA) method and specify it for Skyrme forces with pairing for the case of axially symmetric deformed nuclei. The factorization of the residual interaction allows diagonalization of high-ranking RPA matrices to be avoided, which dramatically reduces the computational expense. This advantage is crucial for the systems with a huge configuration space, first of all for deformed nuclei. SRPA self-consistently takes into account the contributions of both time-even and time-odd Skyrme terms as well as of the Coulomb force and pairing. The method is implemented to describe isovector E1 and isoscalar E2 giant resonances in a representative set of deformed nuclei: 154 Sm, 238 U, and 254 No. Four different Skyrme parameterizations (SkT6, SkM*, SLy6, and SkI3) are employed to explore the dependence of the strength distributions on some basic characteristics of the Skyrme functional and nuclear matter. In particular, we discuss the role of isoscalar and isovector effective masses and their relation to time-odd contributions. The high sensitivity of the right flank of E1 resonance to different Skyrme forces and the related artificial structure effects are analyzed

  3. An eigenvalue approach to quantum plasmonics based on a self-consistent hydrodynamics method.

    Science.gov (United States)

    Ding, Kun; Chan, C T

    2018-02-28

    Plasmonics has attracted much attention not only because it has useful properties such as strong field enhancement, but also because it reveals the quantum nature of matter. To handle quantum plasmonics effects, ab initio packages or empirical Feibelman d-parameters have been used to explore the quantum correction of plasmonic resonances. However, most of these methods are formulated within the quasi-static framework. The self-consistent hydrodynamics model offers a reliable approach to study quantum plasmonics because it can incorporate the quantum effect of the electron gas into classical electrodynamics in a consistent manner. Instead of the standard scattering method, we formulate the self-consistent hydrodynamics method as an eigenvalue problem to study quantum plasmonics with electrons and photons treated on the same footing. We find that the eigenvalue approach must involve a global operator, which originates from the energy functional of the electron gas. This manifests the intrinsic nonlocality of the response of quantum plasmonic resonances. Our model gives the analytical forms of quantum corrections to plasmonic modes, incorporating quantum electron spill-out effects and electrodynamical retardation. We apply our method to study the quantum surface plasmon polariton for a single flat interface.

  4. Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

    Science.gov (United States)

    Fritsch, Daniel; Morgan, Benjamin J.; Walsh, Aron

    2017-01-01

    The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid functional has been proposed (Skone et al., Phys. Rev. B 89:195112, 2014), which allows for a reliable and accurate calculation of material properties using a fully ab initio procedure. Here, we apply this new functional to wurtzite ZnO, rutile SnO2, and rocksalt MgO. We present calculated structural, electronic, and optical properties, which we compare to results obtained with the PBE and PBE0 functionals. For all semiconductors considered here, the self-consistent hybrid approach gives improved agreement with experimental structural data relative to the PBE0 hybrid functional for a moderate increase in computational cost, while avoiding the empiricism common to conventional hybrid functionals. The electronic properties are improved for ZnO and MgO, whereas for SnO2 the PBE0 hybrid functional gives the best agreement with experimental data.

  5. Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Xufen [CAS Key Laboratory for Research in Galaxies and Cosmology, Department of Astronomy, University of Science and Technology of China, Hefei, 230026 (China); Wang, Yougang [Key Laboratory of Computational Astrophysics, National Astronomical Observatories, Chinese Academy of Sciences, Beijing, 100012 (China); Feix, Martin [CNRS, UMR 7095 and UPMC, Institut d’Astrophysique de Paris, 98 bis Boulevard Arago, F-75014 Paris (France); Zhao, HongSheng, E-mail: xufenwu@ustc.edu.cn [School of Physics and Astronomy, University of St Andrews, North Haugh, Fife, KY16 9SS (United Kingdom)

    2017-08-01

    Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N -body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbits with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.

  6. Self-Consistent Kinetic Approach for Low Frequency and Quasi-static Electromagnetic Perturbations in Magnetic-Mirror Confined Plasmas

    Science.gov (United States)

    Pellat, Rene; Le Contel, Olivier; Roux, Alain; Perraut, Sylvaine; Hurricane, Omar; Coroniti, Ferdinand V.

    We describe a new self-consistent kinetic approach of collisionless plasmas. The basic equations are obtained from a linearization of the cyclotron and bounce averaged Vlasov and Maxwell equations. In the low frequency limit the Gauss equation is shown to be equivalent to the Quasi-Neutrality Condition (QNC). First we describe the work of Hurricane et al., 1995b, who investigated the effect of stochasticity on the stability of ballooning modes. An expression for the energy principle is obtained in the stochastic case, with comparisons with the adiabatic case. Notably, we show how the non adiabaticity of ions allows to recover a MHD-like theory with a modification of the polytropic index, for waves with frequencies smaller than the bounce frequency of protons. The stochasticity of protons can be due, in the far plasma sheet (beyond 10-12 RE, RE being the Earth radius), to the development of thin Current Sheet (CS) with a curvature radius that becomes smaller than the ion Larmor radius. Conversely the near Earth plasma sheet (6-8 RE), where the curvature radius is larger, is expected to be in the adiabatic regime. We give a description of slowly evolving (quasi-static) magnetic configurations, during the formation of high altitudes CS's, for instance during substorm growth phase in the Earth magnetosphere, and tentatively during the formation of CS's in the solar corona. Thanks to the use of a simple equilibrium magnetic field, a 2D dipole, the linear electromagnetic perturbations are computed analytically as functions of a forcing electrical current. The QNC, which is valid for long perpendicular wavelength electromagnetic perturbations (kλD1 where λD is the Debye length), is developed via an expansion in the small parameter Te/Ti. To the lowest order in Te/Ti (Te/Ti->0) we find that the enforcement of the QNC implies the presence of an electrostatic potential which is constant along the field line, but varies across it. The corresponding potential electric field

  7. Self-consistent fluid modeling and simulation on a pulsed microwave atmospheric-pressure argon plasma jet

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Zhaoquan, E-mail: zqchen@aust.edu.cn [Faculty of Physics, St. Petersburg State University, St. Petersburg 198504 (Russian Federation); College of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001 (China); Yin, Zhixiang, E-mail: zxyin66@163.com; Chen, Minggong; Hong, Lingli; Hu, Yelin; Huang, Yourui [College of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001 (China); Xia, Guangqing; Liu, Minghai [State Key Laboratory of Advanced Electromagnetic Engineering and Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Kudryavtsev, A. A. [Faculty of Physics, St. Petersburg State University, St. Petersburg 198504 (Russian Federation)

    2014-10-21

    In present study, a pulsed lower-power microwave-driven atmospheric-pressure argon plasma jet has been introduced with the type of coaxial transmission line resonator. The plasma jet plume is with room air temperature, even can be directly touched by human body without any hot harm. In order to study ionization process of the proposed plasma jet, a self-consistent hybrid fluid model is constructed in which Maxwell's equations are solved numerically by finite-difference time-domain method and a fluid model is used to study the characteristics of argon plasma evolution. With a Guass type input power function, the spatio-temporal distributions of the electron density, the electron temperature, the electric field, and the absorbed power density have been simulated, respectively. The simulation results suggest that the peak values of the electron temperature and the electric field are synchronous with the input pulsed microwave power but the maximum quantities of the electron density and the absorbed power density are lagged to the microwave power excitation. In addition, the pulsed plasma jet excited by the local enhanced electric field of surface plasmon polaritons should be the discharge mechanism of the proposed plasma jet.

  8. The energy levels and oscillator strength of a complex atom--Au50+ in a self-consistent potential

    International Nuclear Information System (INIS)

    Feng Rong; Zou Yu; Fang Quanyu

    1998-01-01

    The effects of free electrons in a plasma on a complex atom are discussed, here the authors are interested in the target ion--Au 50+ in inertia confined fusion (ICF). The results are compared with those in the case of hydrogenic ions. Accurate numerical solutions have been obtained for Schroedinger's equation through Debye screened Hartree-Fock-Slater self-consistent potential. Solutions have been computed for 28 eigenstates, 1s through n =3D 7, l =3D 6, yielding the energy eigenvalues for a wide range of Debye screening length Λ. As in the case of hydrogenic ions, under screening, all energy levels are shifted away from their unscreened values toward the continuum, that is, the ionization limits are shifted downward. Conclusions have been made that when Λ>5a 0 , that is, in the weak screening cases, Debye screening has little effect on oscillator strength, average orbital radius, transition matrix elements, etc., of Au 50+ . For each (n,l) eigenstate, there is a finite value of screening length Λ 0 (n,l), for which the energy becomes zero. When Λ is sufficiently small, level crossing appears at high n states. Optical oscillator strength for Au 50+ has also been calculated, the results are compared with those under unscreened potential

  9. A self-consistent model of a thermally balanced quiescent prominence in magnetostatic equilibrium in a uniform gravitational field

    International Nuclear Information System (INIS)

    Lerche, I.; Low, B.C.

    1977-01-01

    A theoretical model of quiescent prominences in the form of an infinite vertical sheet is presented. Self-consistent solutions are obtained by integrating simultaneously the set of nonlinear equations of magnetostatic equilibrium and thermal balance. The basic features of the models are: (1) The prominence matter is confined to a sheet and supported against gravity by a bowed magnetic field. (2) The thermal flux is channelled along magnetic field lines. (3) The thermal flux is everywhere balanced by Low's (1975) hypothetical heat sink which is proportional to the local density. (4) A constant component of the magnetic field along the length of the prominence shields the cool plasma from the hot surrounding. It is assumed that the prominence plasma emits more radiation than it absorbes from the radiation fields of the photosphere, chromosphere and corona, and the above hypothetical heat sink is interpreted to represent the amount of radiative loss that must be balanced by a nonradiative energy input. Using a central density and temperature of 10 11 particles cm -3 and 5000 K respectively, a magnetic field strength between 2 to 10 gauss and a thermal conductivity that varies linearly with temperature, the physical properties implied by the model are discussed. The analytic treatment can also be carried out for a class of more complex thermal conductivities. These models provide a useful starting point for investigating the combined requirements of magnetostatic equilibrium and thermal balance in the quiescent prominence. (Auth.)

  10. Multifractality and quantum diffusion from self-consistent theory of localization

    Energy Technology Data Exchange (ETDEWEB)

    Suslov, I. M., E-mail: suslov@kapitza.ras.ru [Kapitza Institute for Physical Problems (Russian Federation)

    2015-11-15

    Multifractal properties of wave functions in a disordered system can be derived from self-consistent theory of localization by Vollhardt and Wölfle. A diagrammatic interpretation of results allows to obtain all scaling relations used in numerical experiments. The arguments are given that the one-loop Wegner result for a space dimension d = 2 + ϵ is exact, so the multifractal spectrum is strictly parabolical. The σ-models are shown to be deficient at the four-loop level and the possible reasons of that are discussed. The extremely slow convergence to the thermodynamic limit is demonstrated. The open question on the relation between multifractality and a spatial dispersion of the diffusion coefficient D(ω, q) is resolved in the compromise manner due to ambiguity of the D(ω, q) definition. Comparison is made with the extensive numerical material.

  11. Studies of self-consistent field structure in a quasi-optical gyrotron

    International Nuclear Information System (INIS)

    Antonsen, T.M. Jr.

    1993-04-01

    The presence of an electron beam in a quasi-optical gyrotron cavity alters the structure of the fields from that of the empty cavity. A computer code has been written which calculates this alteration for either an electron beam or a thin dielectric tube placed in the cavity. Experiments measuring the quality factor of such a cavity performed for the case of a dielectric tube and the results agree with the predictions of the code. Simulations of the case of an electron beam indicate that self-consistent effects can be made small in that almost all the power leaves the cavity in a symmetric gaussian-like mode provided the resonator parameters are chosen carefully. (author) 6 figs., 1 tab., 13 refs

  12. Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

    Science.gov (United States)

    Scribano, Yohann; Lauvergnat, David M; Benoit, David M

    2010-09-07

    In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSCF/VCI description of the torsional frequency in methanol, even for a simple two-mode coupling expansion of the PES. Moreover, we demonstrate that a curvilinear formulation of the fast-VSCF/VCI scheme improves its speed by a factor of two and its accuracy by a factor of 3.

  13. Finite volume method for self-consistent field theory of polymers: Material conservation and application

    Science.gov (United States)

    Yong, Daeseong; Kim, Jaeup U.

    2017-12-01

    For the purpose of checking material conservation of various numerical algorithms used in the self-consistent-field theory (SCFT) of polymeric systems, we develop an algebraic method using matrix and bra-ket notation, which traces the Hermiticity of the product of the volume and evolution matrices. Algebraic tests for material conservation reveal that the popular pseudospectral method in the Cartesian grid conserves material perfectly, while the finite-volume method (FVM) is the proper tool when real-space SCFT with the Crank-Nicolson method is adopted in orthogonal coordinate systems. We also find that alternating direction implicit methods combined with the FVM exhibit small mass errors in the SCFT calculation. By introducing fractional cells in the FVM formulation, accurate SCFT calculations are performed for systems with irregular geometries and the results are consistent with previous experimental and theoretical works.

  14. Non local thermodynamic equilibrium self-consistent average atom model for plasma physics

    International Nuclear Information System (INIS)

    Faussurier, G.; Blancard, Ch.; Berthier, E.

    2000-01-01

    A time-dependent collisional-radiative average-atom model is presented to study statistical properties of highly-charged ion plasmas in off-equilibrium conditions. Atomic structure is described either with a screened-hydrogenic model including l-splitting, or by calculating one electron states in a self-consistent average-atom potential. Collisional and radiative excitation/deexcitation and ionization/recombination rats, as well as auto-ionization and dielectronic recombination rates, are formulated within the average-configuration framework. A good agreement with experiment is found for the charge-state distribution of a gold plasma at electron and density temperature equal to 6 x 10 20 cm -3 and 2200 eV. (author)

  15. Dynamical self-consistent description of exotic structures in nuclear matter at subnuclear densities

    CERN Document Server

    de la Mota, Virginia; Figerou, Sébastien

    2010-01-01

    We investigate the occurrence of exotic structures in nuclear matter at subnuclear densities within the framework of the dywan model. This approach, developed ab initio for the description of nuclear collisions, is a microscopic dynamical approach in which the numerical treatment makes use of wavelet representation techniques. Before tackling the effects of multi-particle correlations on the overall dynamics, we focused the present work on the study of cold matter within a pure mean field description. Starting from inhomogeneous initial conditions provided by an arrangement of nuclei located on an initial crystalline lattice, the exotic structures result from the dynamical self-consistent evolution. The nuclear system can freely self-organize, it can modify or even break the lattice structure and the initial symmetries of matter distribution. This approach goes beyond the Wigner-Seitz approximation and no assumption of final shapes of matter is made. In this framework, different effects, as the sensitivity of...

  16. A self-consistent model for polycrystal deformation. Description and implementation

    Energy Technology Data Exchange (ETDEWEB)

    Clausen, B.; Lorentzen, T.

    1997-04-01

    This report is a manual for the ANSI C implementation of an incremental elastic-plastic rate-insensitive self-consistent polycrystal deformation model based on (Hutchinson 1970). The model is furthermore described in the Ph.D. thesis by Clausen (Clausen 1997). The structure of the main program, sc{sub m}odel.c, and its subroutines are described with flow-charts. Likewise the pre-processor, sc{sub i}ni.c, is described with a flowchart. Default values of all the input parameters are given in the pre-processor, but the user is able to select from other pre-defined values or enter new values. A sample calculation is made and the results are presented as plots and examples of the output files are shown. (au) 4 tabs., 28 ills., 17 refs.

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

    Energy Technology Data Exchange (ETDEWEB)

    Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)

    2016-10-15

    The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)

  18. Self-consistent Hartree-Fock RPA calculations in 208Pb

    Science.gov (United States)

    Taqi, Ali H.; Ali, Mohammed S.

    2018-01-01

    The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.

  19. Simultaneous determination of electron beam profile and material response using self-consistent iterative method

    Science.gov (United States)

    Kandel, Yudhishthir; Denbeaux, Gregory

    2016-08-01

    We develop a novel iterative method to accurately measure electron beam shape (current density distribution) and monotonic material response as a function of position. A common method is to scan an electron beam across a knife edge along many angles to give an approximate measure of the beam profile, however such scans are not easy to obtain in all systems. The present work uses only an electron beam and multiple exposed regions of a thin film of photoresist to measure the complete beam profile for any beam shape, where the material response is characterized externally. This simplifies the setup of new experimental tools. We solve for self-consistent photoresist thickness loss response to dose and the electron beam profile simultaneously by optimizing a novel functional iteratively. We also show the successful implementation of the method in a real world data set corrupted by noise and other experimental variabilities.

  20. Self-Consistent Electron-Cloud Simulation for Long Proton Bunches

    CERN Document Server

    Shishlo, Andrei P; Danilov, Viatcheslav V; Henderson, Stuart; Holmes, Jeffrey Alan; Lee, Shyh-Yuan; Macek, Robert J; Sato, Yoichi

    2005-01-01

    The results of numerical electron-cloud simulations for long-bunch proton beams in accumulator rings are presented and compared with data from the Proton Storage Ring at LANL. The frequency spectra and growth rate of proton-bunch transverse instabilities are studied as functions of the RF cavity voltage, external magnetic fields, beam pipe surface properties, and other factors. We used the recently developed electron-cloud module in the ORBIT code. The model includes a fully self-consistent coupled treatment of the "proton bunch - electron-cloud" dynamics and the multipacting process with a realistic secondary emission surface model. Realistic lattices and proton bunch distributions are used. The efficiency of electron-cloud instability suppression has also been studied using a new ORBIT model.

  1. Similarities between Prescott Lecky's theory of self-consistency and Carl Rogers' self-theory.

    Science.gov (United States)

    Merenda, Peter F

    2010-10-01

    The teachings of Prescott Lecky on the self-concept at Columbia University in the 1920s and 1930s and the posthumous publications of his book on self-consistency beginning in 1945 are compared with the many publications of Carl Rogers on the self-concept beginning in the early 1940s. Given that Rogers was a graduate student at Columbia in the 1920s and 1930s, the striking similarities between these two theorists, as well as claims attributed to Rogers by Rogers' biographers and writers who have quoted Rogers on his works relating to self-theory, strongly suggest that Rogers borrowed from Lecky without giving him the proper credit. Much of Rogers' writings on the self-concept included not only terms and concepts which were original with Lecky, but at times these were actually identical.

  2. A self-consistent TB-LMTO-augmented space recursion method for disordered binary alloys

    Science.gov (United States)

    Chakrabarti, A.; Mookerjee, A.

    2005-03-01

    We developed a complete self-consistent TB-LMTO-Augmented space recursion (ASR) method for calculating configurational average properties of substitutionally disordered binary alloys. We applied our method to fcc based Cu-Ni, Ag-Pd for different concentrations of constituent elements and body-centered cubic based ferromagnetic Fe-V (50-50) alloy. For this systems we investigated the convergence of total energy and l-dependent potential parameters, charges, magnetic moment, energy moments of density of states with the number of iterations. Our results show good agreement with the existing calculations and also with the experimental results where it is available. The Madelung energy correction due to the charge transfer has also been included by the method developed by Ruban et al.

  3. Elastoplastic properties of duplex steel determined using neutron diffraction and self-consistent model

    International Nuclear Information System (INIS)

    Baczmanski, A.; Braham, C.

    2004-01-01

    A new method for determining the parameters characterising elastoplastic deformation of two-phase material is proposed. The method is based on the results of neutron diffraction and mechanical experiments, which are analysed using the self-consistent rate-independent model of elastoplastic deformation. The neutron diffraction method has been applied to determine the lattice strains and diffraction peak broadening in two-phase austeno-ferritic steel during uniaxial tensile test. The elastoplastic model was used to predict evolution of internal stresses and critical resolved shear stresses. Calculations based on this model were successfully compared with experimental results and the parameters characterising elastoplastic deformation were determined for both phases of duplex steel

  4. Study of stress localisation in polycrystalline grains using self-consistent modelling and neutron diffraction

    Science.gov (United States)

    Baczmański, A.; Gaj, A.; Le Joncour, L.; Wroński, S.; François, M.; Panicaud, B.; Braham, C.; Paradowska, A. M.

    2012-08-01

    The time-of-flight neutron diffraction technique and the elastoplastic self-consistent model were used to study the behaviour of single and multi-phase materials. Critical resolved shear stresses and hardening parameters in austenitic and austenitic-ferritic steels were found by analysing the evolution of the lattice strains measured during tensile tests. Special attention was paid to the changes of the grain stresses occurring due to transition from elastic to plastic deformation. Using a new method of data analysis, the variation of the stress localisation tensor as a function of macrostress was measured. The experimental results were successfully compared with model predictions for both phases of the duplex steel and also for the austenitic sample.

  5. Self-consistent depth profiling and imaging of GaN-based transistors using ion microbeams

    Energy Technology Data Exchange (ETDEWEB)

    Redondo-Cubero, A., E-mail: andres.redondo@uam.es [IPFN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal); Departamento de Física Aplicada y Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Corregidor, V. [IPFN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal); Vázquez, L. [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, 28049 Madrid (Spain); Alves, L.C. [C2TN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal)

    2015-04-01

    Using an ion microprobe, a comprehensive lateral and in-depth characterization of a single GaN-based high electron mobility transistor is carried out by means of Rutherford backscattering spectrometry (RBS) in combination with particle induced X-ray emission (PIXE). Elemental distribution was obtained for every individual section of the device (wafer, gate and source contact), identifying the basic constituents of the transistor (including the detection of the passivant layer) and checking its homogeneity. A self-consistent analysis of each individual regions of the transistor was carried out with a simultaneous fit of RBS and PIXE spectra with two different beam conditions. Following this approach, the quantification of the atomic content and the layer thicknesses was successfully achieved overcoming the mass-depth ambiguity of certain elements.

  6. Comparison of self-consistent calculations of the static polarizability of atoms and molecules

    International Nuclear Information System (INIS)

    Moullet, I.; Martins, J.L.

    1990-01-01

    The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment

  7. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  8. Self-consistent density functional calculation of the image potential at a metal surface

    International Nuclear Information System (INIS)

    Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

    2007-01-01

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

  9. Wetting of polymer liquids: Monte Carlo simulations and self-consistent field calculations

    CERN Document Server

    Müller, M

    2003-01-01

    Using Monte Carlo simulations and self-consistent field (SCF) theory we study the surface and interface properties of a coarse grained off-lattice model. In the simulations we employ the grand canonical ensemble together with a reweighting scheme in order to measure surface and interface free energies and discuss various methods for accurately locating the wetting transition. In the SCF theory, we use a partial enumeration scheme to incorporate single-chain properties on all length scales and use a weighted density functional for the excess free energy. The results of various forms of the density functional are compared quantitatively to the simulation results. For the theory to be accurate, it is important to decompose the free energy functional into a repulsive and an attractive part, with different approximations for the two parts. Measuring the effective interface potential for our coarse grained model we explore routes for controlling the equilibrium wetting properties. (i) Coating of the substrate by an...

  10. Concept of grouping in partitioning of HLW for self-consistent fuel cycle

    International Nuclear Information System (INIS)

    Kitamoto, A.; Mulyanto

    1993-01-01

    A concept of grouping for partitioning of HLW has been developed in order to examine the possibility of a self-consistent fuel recycle. The concept of grouping of radionuclides is proposed herein, such as Group MA1 (MA below Cm), Group MA2 (Cm and higher MA), Group A ( 99 Tc and I), Group B (Cs and Sr) and Group R (the partitioned remain of HLW). Group B is difficult to be transmuted by neutron reaction, so a radiation application in an industrial scale should be developed in the future. Group A and Group MA1 can be burned by a thermal reactor, on the other hand Group MA2 should be burned by a fast reactor. P-T treatment can be optimized for the in-core and out-core system, respectively

  11. Self-consistent study of space-charge-dominated beams in a misaligned transport system

    International Nuclear Information System (INIS)

    Sing Babu, P.; Goswami, A.; Pandit, V.S.

    2013-01-01

    A self-consistent particle-in-cell (PIC) simulation method is developed to investigate the dynamics of space-charge-dominated beams through a misaligned solenoid based transport system. Evolution of beam centroid, beam envelope and emittance is studied as a function of misalignment parameters for various types of beam distributions. Simulation results performed up to 40 mA of proton beam indicate that centroid oscillations induced by the displacement and rotational misalignments of solenoids do not depend of the beam distribution. It is shown that the beam envelope around the centroid is independent of the centroid motion for small centroid oscillation. In addition, we have estimated the loss of beam during the transport caused by the misalignment for various beam distributions

  12. Self-Consistent Generation of Primordial Continental Crust in Global Mantle Convection Models

    Science.gov (United States)

    Jain, C.; Rozel, A.; Tackley, P. J.

    2017-12-01

    We present the generation of primordial continental crust (TTG rocks) using self-consistent and evolutionary thermochemical mantle convection models (Tackley, PEPI 2008). Numerical modelling commonly shows that mantle convection and continents have strong feedbacks on each other. However in most studies, continents are inserted a priori while basaltic (oceanic) crust is generated self-consistently in some models (Lourenco et al., EPSL 2016). Formation of primordial continental crust happened by fractional melting and crystallisation in episodes of relatively rapid growth from late Archean to late Proterozoic eras (3-1 Ga) (Hawkesworth & Kemp, Nature 2006) and it has also been linked to the onset of plate tectonics around 3 Ga. It takes several stages of differentiation to generate Tonalite-Trondhjemite-Granodiorite (TTG) rocks or proto-continents. First, the basaltic magma is extracted from the pyrolitic mantle which is both erupted at the surface and intruded at the base of the crust. Second, it goes through eclogitic transformation and then partially melts to form TTGs (Rudnick, Nature 1995; Herzberg & Rudnick, Lithos 2012). TTGs account for the majority of the Archean continental crust. Based on the melting conditions proposed by Moyen (Lithos 2011), the feasibility of generating TTG rocks in numerical simulations has already been demonstrated by Rozel et al. (Nature, 2017). Here, we have developed the code further by parameterising TTG formation. We vary the ratio of intrusive (plutonic) and extrusive (volcanic) magmatism (Crisp, Volcanol. Geotherm. 1984) to study the relative volumes of three petrological TTG compositions as reported from field data (Moyen, Lithos 2011). Furthermore, we systematically vary parameters such as friction coefficient, initial core temperature and composition-dependent viscosity to investigate the global tectonic regime of early Earth. Continental crust can also be destroyed by subduction or delamination. We will investigate

  13. Self-consistent treatment of electrostatics in molecular DNA braiding through external forces.

    Science.gov (United States)

    Lee, Dominic J

    2014-06-01

    In this paper we consider a physical system in which two DNA molecules braid about each other. The distance between the two molecular ends, on either side of the braid, is held at a distance much larger than supercoiling radius of the braid. The system is subjected to an external pulling force, and a moment that induces the braiding. In a model, developed for understanding such a system, we assume that each molecule can be divided into a braided and unbraided section. We also suppose that the DNA is nicked so that there is no constraint of the individual linking numbers of the molecules. Included in the model are steric and electrostatic interactions, thermal fluctuations of the braided and unbraided sections of the molecule, as well as the constraint on the braid linking (catenation) number. We compare two approximations used in estimating the free energy of the braided section. One is where the amplitude of undulations of one molecule with respect to the other is determined only by steric interactions. The other is a self-consistent determination of the mean-squared amplitude of these undulations. In this second approximation electrostatics should play an important role in determining this quantity, as suggested by physical arguments. We see that if the electrostatic interaction is sufficiently large there are indeed notable differences between the two approximations. We go on to test the self-consistent approximation-included in the full model-against experimental data for such a system, and we find good agreement. However, there seems to be a slight left-right-handed braid asymmetry in some of the experimental results. We discuss what might be the origin of this small asymmetry.

  14. Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

    International Nuclear Information System (INIS)

    Wang, C.S.; Freeman, A.J.

    1979-01-01

    We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

  15. The Poisson aggregation process

    International Nuclear Information System (INIS)

    Eliazar, Iddo

    2016-01-01

    In this paper we introduce and analyze the Poisson Aggregation Process (PAP): a stochastic model in which a random collection of random balls is stacked over a general metric space. The scattering of the balls’ centers follows a general Poisson process over the metric space, and the balls’ radii are independent and identically distributed random variables governed by a general distribution. For each point of the metric space, the PAP counts the number of balls that are stacked over it. The PAP model is a highly versatile spatial counterpart of the temporal M/G/∞ model in queueing theory. The surface of the moon, scarred by circular meteor-impact craters, exemplifies the PAP model in two dimensions: the PAP counts the number of meteor-impacts that any given moon-surface point sustained. A comprehensive analysis of the PAP is presented, and the closed-form results established include: general statistics, stationary statistics, short-range and long-range dependencies, a Central Limit Theorem, an Extreme Limit Theorem, and fractality.

  16. Accuracy analysis of a 2D Poisson-Vlasov PIC solver and estimates of the collisional effects in space charge dynamics

    CERN Document Server

    Bazzani, A; Franchi, A; Rambaldi, S; Turchetti, G

    2005-01-01

    We analyze the accuracy of a 2D Poisson-Vlasov PIC integrator, taking the KV as a reference solution for a FODO cell. The particle evolution is symplectic and the Poisson solver is based on FFT. The numerical error, evaluated by comparing the moments of the distribution and the electric field with the exact solution, shows a linear growth. This effect can be modeled by a white noise in the envelope equations for the KV beam. In order to investigate the collisional effects we have integrated the Hamilton's equations for N charged macro-particles with a hard-core r/sub H/ reducing the computational complexity to N/sup 3/2/. In the constant focusing case we observed that a KV beam, matched or mismatched relaxes to the Maxwell-Boltzmann self consistent distribution on a time interval, which depends on r/sub H/ and has a finite limit, for r/sub H/ to 0. A fully 3D PIC code for short bunches was developed for the ADS linac design at LNL (Italy). A 3D particle-core model, based on Langevin's equations with the drift...

  17. Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

    Science.gov (United States)

    Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.; Ridley, A. J.

    2009-01-01

    Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

  18. Study of impurity effects on CFETR steady-state scenario by self-consistent integrated modeling

    Science.gov (United States)

    Shi, Nan; Chan, Vincent S.; Jian, Xiang; Li, Guoqiang; Chen, Jiale; Gao, Xiang; Shi, Shengyu; Kong, Defeng; Liu, Xiaoju; Mao, Shifeng; Xu, Guoliang

    2017-12-01

    Impurity effects on fusion performance of China fusion engineering test reactor (CFETR) due to extrinsic seeding are investigated. An integrated 1.5D modeling workflow evolves plasma equilibrium and all transport channels to steady state. The one modeling framework for integrated tasks framework is used to couple the transport solver, MHD equilibrium solver, and source and sink calculations. A self-consistent impurity profile constructed using a steady-state background plasma, which satisfies quasi-neutrality and true steady state, is presented for the first time. Studies are performed based on an optimized fully non-inductive scenario with varying concentrations of Argon (Ar) seeding. It is found that fusion performance improves before dropping off with increasing {{Z}\\text{eff}} , while the confinement remains at high level. Further analysis of transport for these plasmas shows that low-k ion temperature gradient modes dominate the turbulence. The decrease in linear growth rate and resultant fluxes of all channels with increasing {{Z}\\text{eff}} can be traced to impurity profile change by transport. The improvement in confinement levels off at higher {{Z}\\text{eff}} . Over the regime of study there is a competition between the suppressed transport and increasing radiation that leads to a peak in the fusion performance at {{Z}\\text{eff}} (~2.78 for CFETR). Extrinsic impurity seeding to control divertor heat load will need to be optimized around this value for best fusion performance.

  19. Self-consistent simulation study on magnetized inductively coupled plasma for 450 mm semiconductor wafer processing

    International Nuclear Information System (INIS)

    Lee, Ho-Jun; Kim, Yun-Gi

    2012-01-01

    The characteristics of weakly magnetized inductively coupled plasma (MICP) are investigated using a self-consistent simulation based on the drift–diffusion approximation with anisotropic transport coefficients. MICP is a plasma source utilizing the cavity mode of the low-frequency branch of the right-hand circularly polarized wave. The model system is 700 mm in diameter and has a 250 mm gap between the radio-frequency window and wafer holder. The model chamber size is chosen to verify the applicability of this type of plasma source to the 450 mm wafer process. The effects of electron density distribution and external axial magnetic field on the propagation properties of the plasma wave, including the wavelength modulation and refraction toward the high-density region, are demonstrated. The restricted electron transport and thermal conductivity in the radial direction due to the magnetic field result in small temperature gradient along the field lines and off-axis peak density profile. The calculated impedance seen from the antenna terminal shows that MICP has a resistance component that is two to threefold higher than that of ICP. This property is practically important for large-size, low-pressure plasma sources because high resistance corresponds to high power-transfer efficiency and stable impedance matching characteristics. For the 0.665 Pa argon plasma, MICP shows a radial density uniformity of 6% within 450 mm diameter, which is much better than that of nonmagnetized ICP.

  20. Self-consistent simulation of the CSR effect on beam emittance

    International Nuclear Information System (INIS)

    Li, R.

    1999-01-01

    When a microbunch with high charge traverses a curved trajectory, the curvature-induced Coherent Synchrotron Radiation (CSR) and space-charge forces may cause serious emittance degradation. Earlier analyses based on rigid-line charge model are helpful in understanding the mechanism of this curvature-induced bunch self-interaction. In reality, however, the bunch has finite transverse size and its dynamics respond to the CSR force. In this paper, we present the first self-consistent simulation for the study of the impact of CSR on beam optics. With the bunch represented by a set of macroparticles, the dynamics of the bunch under the influence of the CSR force are simulated, where the CSR force in turn depends on the history of bunch charge distribution and current density in accordance to causality. This simulation is bench-marked with previous analytical results for a rigid-line bunch. The algorithm applied in the simulation will be presented, along with the simulation results obtained for bending systems in the Jefferson Lab FEL lattice

  1. Large multiconfiguration self-consistent-field wave functions for the ozone molecule

    International Nuclear Information System (INIS)

    Laidig, W.D.; Schaefer, H.F. III

    1981-01-01

    The electronic structure of the ozone molecule is of particular interest in light of Goddard's characterization of the ground state as a biradical. Rigorously optimized multiconfiguration self-consistent-field (MCSCF) wave functions of varying size have been determined here for ozone via newly developed techniques utilizing the unitary group approach. The largest of these ab initio MCSCF wave functions includes 13 413 configurations, i.e., all singly- and doubly excited configurations relative to the two reference configurations required for the biradical description of ozone. The convergence of the MCSCF procedures is discussed, as well as the structure of the MCSCF wave functions, and the effectiveness of different orbital transformations. There is a significant energy difference (0.034 hartrees) between the MCSCF wave functions involving one and two reference configurations. This gives emphasis to the fact that orbital optimization alone cannot compensate for the exclusion from the wave function of important classes of configurations. A simple test for the determination of the fraction biradical character of systems such as ozone suggests 23% biradical character for 0 3 at its equilibrium geometry

  2. From hawks and doves to self-consistent games of territorial behavior.

    Science.gov (United States)

    Kokko, Hanna; Lopez-Sepulcre, Andrés; Morrell, Lesley J

    2006-06-01

    Explaining the "prior-residence effect" (automatic owner status of individuals who arrived first in an area) was one of the very first applications of game theory in animal behavior. These models, however, predict paradoxical solutions where intruders always win, with no satisfactory explanation for the absence of such cases in nature. We propose a solution based on new developments in evolutionary game theory. A self-consistent model with feedbacks between individual behavior and population dynamics produces qualitatively different frequency-dependent selection on intruders (floaters) than on territory owners. Starting with an ancestral population with no respect for ownership, the most likely evolutionary end point is complete or partial respect. Conventional rules of conflict resolution thus can rely on "uncorrelated asymmetries" without differences in resource-holding power or territory value, although they will be strengthened by such differences. We also review the empirical literature on animal contests, testing whether asymmetries in resource-holding power are required to explain the observations. Despite much empirical effort, results remain inconclusive, because experiments are often unable to distinguish between the motivation of individuals to fight and the behavioral outcome of a contest. To help arrive at conclusive answers, we suggest a standardized empirical approach to quantify prior-residence effects.

  3. Multi-component Self-Consistent Nuclear Energy System: On proliferation resistance aspect

    International Nuclear Information System (INIS)

    Shmelev, A.; Saito, M; Artisyuk, V.

    2000-01-01

    Self-Consistent Nuclear Energy System (SCNES) that simultaneously meets four requirements: energy production, fuel production, burning of radionuclides and safety is targeted at harmonization of nuclear energy technology with human environment. The main bulk of SCNES studies focus on a potential of fast reactor (FR) in generating neutron excess to keep suitable neutron balance. Proliferation resistance was implicitly anticipated in a fuel cycle with co-processing of Pu, minor actinides (MA) and some relatively short-lived fission products (FP). In a contrast to such a mono-component system, the present paper advertises advantage of incorporating accelerator and fusion driven neutron sources which could drastically improve characteristics of nuclear waste incineration. What important is that they could help in creating advanced Np and Pa containing fuels with double protection against uncontrolled proliferation. The first level of protection deals with possibility to approach long life core (LLC) in fission reactors. Extending the core life-time to reactor-time is beneficial from the proliferation resistance viewpoint since LLC would not necessarily require fuel management at energy producing site, with potential advantage of being moved to vendor site for spent fuel refabrication. Second level is provided by the presence of substantial amounts of 238 Pu and 232 U in these fuels that makes fissile nuclides in them isotopically protected. All this reveals an important advantage of a multi-component SCNES that could draw in developing countries without elaborated technological infrastructure. (author)

  4. Self-Consistent simulations of High-Intensity Beams and E-Clouds with WARP POSINST

    International Nuclear Information System (INIS)

    Vay, J.-L.; Friendman, A.; Grote, D.P.

    2006-01-01

    We have developed a new, comprehensive set of simulation tools aimed at modeling the interaction of intense ion beams and electron clouds (e-clouds). The set contains the 3-D accelerator PIC codeWARP and the 2-D ''slice'' ecloud code POSINST, as well as a merger of the two, augmented by new modules for impact ionization and neutral gas generation. The new capability runs on workstations or parallel supercomputers and contains advanced features such as mesh refinement, disparate adaptive time stepping, and a new ''drift-Lorentz'' particle mover for tracking charged particles in magnetic fields using large time steps. It is being applied to the modeling of ion beams (1 MeV, 180 mA, K+) for heavy ion inertial fusion and warm dense matter studies, as they interact with electron clouds in the High-Current Experiment (HCX). In earlier papers, we described the capabilities and presented recent simulation results with detailed comparisons against the HCX experiment, as well as their application (in a different regime) to the modeling of e-clouds in the Large Hadron Collider (LHC). We concentrate here on the description of the implementation of the ''quasi-static'' mode of operation, for comparison with other codes, and introduce a new consideration on the estimate of computing time between the quasi-static and the fully self-consistent modes

  5. Self-consistent Study of Fast Particle Redistribution by Alfven Eigenmodes During Ion Cyclotron Resonance Heating

    International Nuclear Information System (INIS)

    Bergkvist, T.; Hellsten, T.; Johnson, T.

    2006-01-01

    Alfven eigenmodes (AEs) excited by fusion born α particles can degrade the heating efficiency of a burning plasma and throw out αs. To experimentally study the effects of excitation of AEs and the redistribution of the fast ions, ion cyclotron resonance heating (ICRH) is often used. The distribution function of thermonuclear αs in a reactor is expected to be isotropic and constantly renewed through DT reactions. The distribution function of cyclotron heated ions is strongly anisotropic, and the ICRH do not only renew the distribution function but also provide a strong decorrelation mechanism between the fast ions and the AE. Because of the sensitivity of the AE dynamics on the details of the distribution function, the location of the resonance surfaces in phase space and the extent of the overlapping resonant regions for different AEs, a self-consistent treatment of the AE excitation and the ICRH is necessary. Interactions of fast ions with AEs during ICRH has been implemented in the SELFO code. Simulations are in good agreement with the experimentally observer pitch-fork splitting and rapid damping of the AE as ICRH is turned off. The redistribution of fast ions have been studied in the presence of several driven AEs. (author)

  6. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling.

    Science.gov (United States)

    Pera, H; Kleijn, J M; Leermakers, F A M

    2014-02-14

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus kc and k̄ and the preferred monolayer curvature J(0)(m), and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of kc and the area compression modulus kA are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k̄ and J(0)(m) can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k̄ and J(0)(m) change sign with relevant parameter changes. Although typically k̄ 0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes as these become vulnerable to pore formation or disintegration into lipid disks.

  7. A feasibility study on FP transmutation for Self-Consistent Nuclear Energy System (SCNES)

    International Nuclear Information System (INIS)

    Fujita, Reiko; Kawashima, Masatoshi; Ueda, Hiroaki; Takagi, Ryuzo; Matsuura, Haruaki; Fujii-e, Yoichi

    1997-01-01

    A fast reactor core/fuel cycle concept is discussed for the future 'Self-Consistent Nuclear Energy System (SCNES)' concept. The present study mainly discussed long-lived fission products (LLFPs) burning capability and recycle scheme in the framework of metallic fuel fast reactor cycle, aiming at the goals for fuel breeding capability and confinement for TRU and radio-active FPs within the system. In present paper, burning capability for Cs135 and Zr93 is mainly discussed from neutronic and chemical view points, assuming metallic fuel cycle system. The recent experimental results indicate that Cs can be separable along with the pyroprocess for metal fuel recycle system, as previously designed for a candidate fuel cycle system. Combining neutron spectrum-shift for target sub-assemblies and isotope separation using tunable laser, LLFP burning capability is enhanced. This result indicates that major LLFPs can be treated in the additional recycle schemes to avoid LLFP accumulation along with energy production. In total, the proposed fuel cycle is an candidate for realizing SCNES concept. (author)

  8. Renormalisation of a self-consistent scheme in quantum field theories at finite temperature

    International Nuclear Information System (INIS)

    Reinosa, Urko

    2003-01-01

    In this thesis, we study the renormalisation of a self-consistent technique in quantum field theory at finite temperature. The so-called two-particle-irreducible scheme is useful to deal with strongly interacting quantum systems where the fluctuations are however soft enough to distribute the main interactions among quasiparticle degrees of freedom. Numerous non-relativistic systems follow this quasiparticle picture but also relativistic ones such as the quark gluon plasma (high temperature phase of Quantum Chromodynamics). The success of such techniques stems essentially from the fact that these are non-perturbative methods. This is however the source of a certain number of difficulties in particular in the framework of quantum field theories since ultraviolet divergences have to be eliminated in a non-perturbative context. This thesis shows how to proceed with the renormalisation of this scheme in the case of a scalar theory with φ 4 interaction, at finite temperature. We also discuss the independence of the counterterms with respect to temperature, which is a crucial question when defining trustworthy physical quantities. (author) [fr

  9. Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

    Directory of Open Access Journals (Sweden)

    N. Lyutorovich

    2015-10-01

    Full Text Available We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree–Fock ground state and the excitation spectra within random-phase approximation (RPA and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA. All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

  10. Generalized molecular orbital theory: a limited multiconfiguration self-consistent-field-theory

    International Nuclear Information System (INIS)

    Hall, M.B.

    1981-01-01

    The generalized molecular orbital (GMO) approach is a limited type of multiconfiguration self-consistent-field (MCSCF) calculation which divides the orbitals of a closed shell molecule into four shells: doubly occupied, strongly occupied, weakly occupied, and unoccupied. The orbitals within each shell have the same occupation number and are associated with the same Fock operator. Thus, the orbital optimization is ideally suited to solution via a coupling operator. The determination of the orbitals is followed by a configuration interaction (CI) calculation within the strongly and weakly occupied shells. Results for BH 3 show a striking similarity between the GMO's and the natural orbitals (NO's) from an all singles and doubles CI calculation. Although the GMO approach would not be accurate for an entire potential surface, results for spectroscopic constants of N 2 show that it is suitable near the equilibrium geometry. This paper describes the use of the GMO technique to determine the primary orbital space, but a potentially important application may be in the determination of a secondary orbital space following a more accurate MCSCF determination of the primary space

  11. A fully kinetic, self-consistent particle simulation model of the collisionless plasma--sheath region

    International Nuclear Information System (INIS)

    Procassini, R.J.; Birdsall, C.K.; Morse, E.C.

    1990-01-01

    A fully kinetic particle-in-cell (PIC) model is used to self-consistently determine the steady-state potential profile in a collisionless plasma that contacts a floating, absorbing boundary. To balance the flow of particles to the wall, a distributed source region is used to inject particles into the one-dimensional system. The effect of the particle source distribution function on the source region and collector sheath potential drops, and particle velocity distributions is investigated. The ion source functions proposed by Emmert et al. [Phys. Fluids 23, 803 (1980)] and Bissell and Johnson [Phys. Fluids 30, 779 (1987)] (and various combinations of these) are used for the injection of both ions and electrons. The values of the potential drops obtained from the PIC simulations are compared to those from the theories of Emmert et al., Bissell and Johnson, and Scheuer and Emmert [Phys. Fluids 31, 3645 (1988)], all of which assume that the electron density is related to the plasma potential via the Boltzmann relation. The values of the source region and total potential drop are found to depend on the choice of the electron source function, as well as the ion source function. The question of an infinite electric field at the plasma--sheath interface, which arises in the analyses of Bissell and Johnson and Scheuer and Emmert, is also addressed

  12. Self-consistent spectral function for non-degenerate Coulomb systems and analytic scaling behaviour

    International Nuclear Information System (INIS)

    Fortmann, Carsten

    2008-01-01

    Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW (0) -method for the dynamical self-energy is used to include many-particle correlations beyond the quasi-particle approximation. The self-energy is analysed over a broad range of densities and temperatures (n = 10 17 cm -3 -10 27 cm -3 , T = 10 2 eV/k B -10 4 eV/k B ). The spectral function shows a systematic behaviour, which is determined by collective plasma modes at small wavenumbers and converges towards a quasi-particle resonance at higher wavenumbers. In the low density limit, the numerical results comply with an analytic scaling law that is presented for the first time. It predicts a power-law behaviour of the imaginary part of the self-energy, ImΣ ∼ -n 1/4 . This resolves a long time problem of the quasi-particle approximation which yields a finite self-energy at vanishing density

  13. Neutron excess generation by fusion neutron source for self-consistency of nuclear energy system

    International Nuclear Information System (INIS)

    Saito, Masaki; Artisyuk, V.; Chmelev, A.

    1999-01-01

    The present day fission energy technology faces with the problem of transmutation of dangerous radionuclides that requires neutron excess generation. Nuclear energy system based on fission reactors needs fuel breeding and, therefore, suffers from lack of neutron excess to apply large-scale transmutation option including elimination of fission products. Fusion neutron source (FNS) was proposed to improve neutron balance in the nuclear energy system. Energy associated with the performance of FNS should be small enough to keep the position of neutron excess generator, thus, leaving the role of dominant energy producers to fission reactors. The present paper deals with development of general methodology to estimate the effect of neutron excess generation by FNS on the performance of nuclear energy system as a whole. Multiplication of fusion neutrons in both non-fissionable and fissionable multipliers was considered. Based on the present methodology it was concluded that neutron self-consistency with respect to fuel breeding and transmutation of fission products can be attained with small fraction of energy associated with innovated fusion facilities. (author)

  14. Neural-network accelerated fusion simulation with self-consistent core-pedestal coupling

    Science.gov (United States)

    Meneghini, O.; Candy, J.; Snyder, P. B.; Staebler, G.; Belli, E.

    2016-10-01

    Practical fusion Whole Device Modeling (WDM) simulations require the ability to perform predictions that are fast, but yet account for the sensitivity of the fusion performance to the boundary constraint that is imposed by the pedestal structure of H-mode plasmas due to the stiff core transport models. This poster presents the development of a set of neural-network (NN) models for the pedestal structure (as predicted by the EPED model), and the neoclassical and turbulent transport fluxes (as predicted by the NEO and TGLF codes, respectively), and their self-consistent coupling within the TGYRO transport code. The results are benchmarked with the ones obtained via the coupling scheme described in [Meneghini PoP 2016]. By substituting the most demanding codes with their NN-accelerated versions, the solution can be found at a fraction of the computation cost of the original coupling scheme, thereby combining the accuracy of a high-fidelity model with the fast turnaround time of a reduced model. Work supported by U.S. DOE DE-FC02-04ER54698 and DE-FG02-95ER54309.

  15. Comparison of squashing and self-consistent input-output models of quantum feedback

    Science.gov (United States)

    Peřinová, V.; Lukš, A.; Křepelka, J.

    2018-03-01

    The paper (Yanagisawa and Hope, 2010) opens with two ways of analysis of a measurement-based quantum feedback. The scheme of the feedback includes, along with the homodyne detector, a modulator and a beamsplitter, which does not enable one to extract the nonclassical field. In the present scheme, the beamsplitter is replaced by the quantum noise evader, which makes it possible to extract the nonclassical field. We re-approach the comparison of two models related to the same scheme. The first one admits that in the feedback loop between the photon annihilation and creation operators, unusual commutation relations hold. As a consequence, in the feedback loop, squashing of the light occurs. In the second one, the description arrives at the feedback loop via unitary transformations. But it is obvious that the unitary transformation which describes the modulator changes even the annihilation operator of the mode which passes by the modulator which is not natural. The first model could be called "squashing model" and the second one could be named "self-consistent model". Although the predictions of the two models differ only a little and both the ways of analysis have their advantages, they have also their drawbacks and further investigation is possible.

  16. Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling

    International Nuclear Information System (INIS)

    Pera, H.; Kleijn, J. M.; Leermakers, F. A. M.

    2014-01-01

    To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus k c and k ¯ and the preferred monolayer curvature J 0 m , and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of k c and the area compression modulus k A are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k ¯ and J 0 m can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k ¯ and J 0 m change sign with relevant parameter changes. Although typically k ¯ 0 m ≫0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes as these become vulnerable to pore formation or disintegration into lipid disks

  17. Two-dimensional self-consistent microwave argon plasma simulations with experimental verification

    International Nuclear Information System (INIS)

    Li, Y.; Gordon, M.H.; Roe, L.A.; Hassouni, K.; Grotjohn, T.

    2003-01-01

    Optical emission spectroscopy (OES), absorption measurements, and thermal energy rate analysis were used in tandem with numerical models to characterize microwave argon plasmas. A WAVEMAT (model MPDR-3135) microwave diamond deposition system was used to generate argon plasmas at 5 Torr. Three excited state number densities (4p, 5p, and 5d) were obtained from the OES measurements, and a fourth excited state number density (4s) was obtained from the absorption measurements. Further, power absorbed in the substrate was monitored. A self-consistent two-dimensional argon model coupled with an electromagnetic field model and a 25-level two-dimensional (2D)-collisional-radiative model (CRM) was developed and validated with the experimental measurements. The 2D model provides the gas and electron temperature distributions, and the electron, ion, and 4s state number densities, which are then iteratively fed into the electromagnetic and CRM models. Both the numerically predicted thermal energy rates and excited state densities agreed, within the experimental and numerical uncertainties, with the experimental results

  18. Charge transfer from first principles: self-consistent GW applied to donor-acceptor systems

    Science.gov (United States)

    Atalla, Viktor; Caruso, Fabio; Rubio, Angel; Scheffler, Matthias; Rinke, Patrick

    2015-03-01

    Charge transfer in donor-acceptor systems (DAS) is determined by the relative alignment between the frontier orbitals of the donor and the acceptor. Semi-local approximations to density functional theory (DFT) may give a qualitatively wrong level alignment in DAS, leading to unphysical fractional electron transfer in weakly bound donor-acceptor pairs. GW calculations based on first-order perturbation theory (G0W0) correct the level alignment, but leave unaffected the electron density. We demonstrate that self-consistent GW (sc GW) provides an ideal framework for the description of charge transfer in DAS. Moreover, sc GW seamlessly accounts for many-body correlations and van der Waals interactions. As in G0W0 , the sc GW level alignment is in agreement with experimental reference data. However in sc GW , also the electron density is treated at the GW level and, therefore, it is consistent with the level alignment between donor and acceptor leading to a qualitatively correct description of charge-transfer properties.

  19. Self-Consistent Atmosphere Models of the Most Extreme Hot Jupiters

    Science.gov (United States)

    Lothringer, Joshua; Barman, Travis

    2018-01-01

    We present a detailed look at self-consistent PHOENIX atmosphere models of the most highly irradiated hot Jupiters known to exist. These hot Jupiters typically have equilibrium temperatures approaching and sometimes exceeding 3000 K, orbiting A, F, and early-G type stars on orbits less than 0.03 AU (10x closer than Mercury is to the Sun). The most extreme example, KELT-9b, is the hottest known hot Jupiter with a measured dayside temperature of 4600 K. Many of the planets we model have recently attracted attention with high profile discoveries, including temperature inversions in WASP-33b and WASP-121, changing phase curve offsets possibly caused by magnetohydrodymanic effects in HAT-P-7b, and TiO in WASP-19b. Our modeling provides a look at the a priori expectations for these planets and helps us understand these recent discoveries. We show that, in the hottest cases, all molecules are dissociated down to relatively high pressures. These planets may have detectable temperature inversions, more akin to thermospheres than stratospheres in that an optical absorber like TiO or VO is not needed. Instead, the inversions are created by a lack of cooling in the IR combined with heating from atoms and ions at UV and blue optical wavelengths. We also reevaluate some of the assumptions that have been made in retrieval analyses of these planets.

  20. A self-consistent, relativistic implementation of the LSDA+DMFT method

    Science.gov (United States)

    Minár, J.; Ebert, H.; Chioncel, L.

    2017-07-01

    In this review we report on developments and various applications of the combined Density Functional and Dynamical Mean-Field Theory, the so-called LSDA + DMFT method, as implemented within the fully relativistic KKR (Korringa-Kohn-Rostoker) band structure method. The KKR uses a description of the electronic structure in terms of the single-particle Green function, which allows to study correlation effects in ordered and disordered systems independently of its dimensionality (bulk, surfaces and nano-structures). We present self-consistent LSDA+DMFT results for the ground state and spectroscopic properties of transition metal elements and their compounds. In particular we discuss the spin-orbit induced orbital magnetic moments for FexNi1-x disordered alloys, the magnetic Compton profiles of fcc Ni and the angle-resolved photoemission spectroscopy (ARPES) spectra for gallium manganese arsenide dilute magnetic semiconductors. For the (GaMn)As system a direct comparison with the experimental ARPES spectra demonstrates the importance of matrix element effects, the presence of the semi-infinite surface and the inclusion of layer-dependent self-energies.

  1. Deconvolution of experimental data of aggregates using self-consistent polycrystal models

    International Nuclear Information System (INIS)

    Tome, C.N.; Christodoulou, N.; Holt, R.; Woo, C.H.; Lebensohn, R.A.; Turner, P.A.

    1994-01-01

    We present in this work an overview of self-consistent polycrystal models, together with a comprehensive body of work where those models are used to characterize the response of zirconium alloy aggregates under several deformation regimes. In particular, we address here: evolution of internal stresses associated with heat treatments (thermo-elastic regime) and small deformations (elasto-plastic regime); dimensional changes induced by creep and growth during neutron irradiation (visco-elastic regime); texture development associated with forming operations (visco-plastic regime). In each case we emphasize the effect of texture and internal stresses in the observed response of the aggregate, and from the comparison of the predictions with experimental evidence we determine the single crystal properties from the macroscopic response of the polycrystal. The latter approach is particularly useful in the case of zirconium alloys, a material for which it is not possible to grow single crystals and thus directly measure their single crystal properties. Specifically, we infer information concerning: the stress-free lattice parameters and thermal coefficients of the hexagonal crystals; the irradiation creep compliances and growth coefficients; the crystallographic deformation modes and their associated critical stresses. (au) (38 refs.)

  2. On the Fedosov deformation quantization beyond the regular Poisson manifolds

    International Nuclear Information System (INIS)

    Dolgushev, V.A.; Isaev, A.P.; Lyakhovich, S.L.; Sharapov, A.A.

    2002-01-01

    A simple iterative procedure is suggested for the deformation quantization of (irregular) Poisson brackets associated to the classical Yang-Baxter equation. The construction is shown to admit a pure algebraic reformulation giving the Universal Deformation Formula (UDF) for any triangular Lie bialgebra. A simple proof of classification theorem for inequivalent UDF's is given. As an example the explicit quantization formula is presented for the quasi-homogeneous Poisson brackets on two-plane

  3. Computing the sensitivity of drag and lift in flow past a circular cylinder: Time-stepping versus self-consistent analysis

    Science.gov (United States)

    Meliga, Philippe

    2017-07-01

    We provide in-depth scrutiny of two methods making use of adjoint-based gradients to compute the sensitivity of drag in the two-dimensional, periodic flow past a circular cylinder (Re≲189 ): first, the time-stepping analysis used in Meliga et al. [Phys. Fluids 26, 104101 (2014), 10.1063/1.4896941] that relies on classical Navier-Stokes modeling and determines the sensitivity to any generic control force from time-dependent adjoint equations marched backwards in time; and, second, a self-consistent approach building on the model of Mantič-Lugo et al. [Phys. Rev. Lett. 113, 084501 (2014), 10.1103/PhysRevLett.113.084501] to compute semilinear approximations of the sensitivity to the mean and fluctuating components of the force. Both approaches are applied to open-loop control by a small secondary cylinder and allow identifying the sensitive regions without knowledge of the controlled states. The theoretical predictions obtained by time-stepping analysis reproduce well the results obtained by direct numerical simulation of the two-cylinder system. So do the predictions obtained by self-consistent analysis, which corroborates the relevance of the approach as a guideline for efficient and systematic control design in the attempt to reduce drag, even though the Reynolds number is not close to the instability threshold and the oscillation amplitude is not small. This is because, unlike simpler approaches relying on linear stability analysis to predict the main features of the flow unsteadiness, the semilinear framework encompasses rigorously the effect of the control on the mean flow, as well as on the finite-amplitude fluctuation that feeds back nonlinearly onto the mean flow via the formation of Reynolds stresses. Such results are especially promising as the self-consistent approach determines the sensitivity from time-independent equations that can be solved iteratively, which makes it generally less computationally demanding. We ultimately discuss the extent to

  4. Multielectron transitions following heavy ion excitation: a comparison of self-consistent field calculations with experiment

    International Nuclear Information System (INIS)

    Hodge, W.L. Jr.

    1976-01-01

    A multielectron transition is an atomic transition in which two or three electrons change their states and a single photon is emitted. Although the mechanism was postulated in the thirties and observed in optical spectra, little research has been done since then. Experiments using heavy ion accelerators have measured satellite lines lower in energy than the Kα 12 energy and higher in energy than the Kβ satellite structure. These transitions are multielectron transitions. Experimental spectra of x-ray transitions induced by heavy ion bombardment are presented, and the experimental energies are compared to Hartree-Fock transition energies. The transitions observed lower in energy than the Kα line are two electron--one photon radiative Auger and three electron--one photon radiative electron rearrangement transitions. Experimental data taken at other laboratories have measured satellite lines higher in energy than the Kβ satellite structure. Relativistic Dirac-Fock transition energies will be compared to the experimental energies and the transitions will be shown to be two electron--one photon x-ray transitions. Heavy ion bombardment creates multiple inner shell vacancies so numerous that the satellite lines can be more intense than the diagram lines. Theoretical transition energies from five different self-consistent field atomic physics computer programs will be compared to the Kα satellite and Kα hypersatellite transitions of calcium. Transition energies from Declaux's relativistic Dirac-Fock program will be compared to the diagram lines of uranium and to other theoretical K x-ray transition energies of Z = 120. A discussion of how to calculate the term energies of a given configuration using the Slater F and G integrals is included

  5. Toward self-consistent tectono-magmatic numerical model of rift-to-ridge transition

    Science.gov (United States)

    Gerya, Taras; Bercovici, David; Liao, Jie

    2017-04-01

    Natural data from modern and ancient lithospheric extension systems suggest three-dimensional (3D) character of deformation and complex relationship between magmatism and tectonics during the entire rift-to-ridge transition. Therefore, self-consistent high-resolution 3D magmatic-thermomechanical numerical approaches stand as a minimum complexity requirement for modeling and understanding of this transition. Here we present results from our new high-resolution 3D finite-difference marker-in-cell rift-to-ridge models, which account for magmatic accretion of the crust and use non-linear strain-weakened visco-plastic rheology of rocks that couples brittle/plastic failure and ductile damage caused by grain size reduction. Numerical experiments suggest that nucleation of rifting and ridge-transform patterns are decoupled in both space and time. At intermediate stages, two patterns can coexist and interact, which triggers development of detachment faults, failed rift arms, hyper-extended margins and oblique proto-transforms. En echelon rift patterns typically develop in the brittle upper-middle crust whereas proto-ridge and proto-transform structures nucleate in the lithospheric mantle. These deep proto-structures propagate upward, inter-connect and rotate toward a mature orthogonal ridge-transform patterns on the timescale of millions years during incipient thermal-magmatic accretion of the new oceanic-like lithosphere. Ductile damage of the extending lithospheric mantle caused by grain size reduction assisted by Zenner pinning plays critical role in rift-to-ridge transition by stabilizing detachment faults and transform structures. Numerical results compare well with observations from incipient spreading regions and passive continental margins.

  6. Flow harmonics from self-consistent particlization of a viscous fluid

    Science.gov (United States)

    Wolff, Zack; Molnar, Denes

    2017-10-01

    The quantitative extraction of quark-gluon plasma (QGP) properties from heavy-ion data, such as its specific shear viscosity η /s , typically requires comparison to viscous hydrodynamic or "hybrid" hydrodynamics + transport simulations. In either case, one has to convert the fluid to hadrons, yet without additional theory input the conversion is ambiguous for dissipative fluids. Here, shear viscous phase-space corrections calculated using linearized transport theory are applied in Cooper-Frye freeze-out to quantify the effects on anisotropic flow coefficients vn(pT) at the energies available at both the BNL Relativistic Heavy Ion Collider and the CERN Large Hadron Collider. Expanding upon our previous flow harmonics studies [D. Molnar and Z. Wolff, Phys. Rev. C 95, 024903 (2017), 10.1103/PhysRevC.95.024903; Z. Wolff and D. Molnar, J. Phys.: Conf. Ser. 535, 012020 (2014), 10.1088/1742-6596/535/1/012020], we calculate pion and proton v2(pT) , v4(pT) , and v6(pT) , but here we incorporate a hadron gas that is chemically frozen below a temperature of 175 MeV and use hypersurfaces from realistic viscous hydrodynamic simulations. For additive quark model cross sections and relative phase-space corrections with p3 /2 momentum dependence rather than the quadratic Grad form, we find at moderately high transverse momentum noticeably higher v4(pT) and v6(pT) for protons than for pions. In addition, the value of η /s deduced from elliptic flow data differs by nearly 50% from the value extracted using the naive "democratic Grad" form of freeze-out distributions. To facilitate the use of the self-consistent viscous corrections calculated here in hydrodynamic and hybrid calculations, we also present convenient parametrizations of the corrections for the various hadron species.

  7. Generic Schemes for Single-Molecule Kinetics. 3: Self-Consistent Pathway Solutions for Nonrenewal Processes.

    Science.gov (United States)

    Piephoff, D Evan; Cao, Jianshu

    2018-04-23

    We recently developed a pathway analysis framework (paper 1) for describing single-molecule kinetics for renewal (i.e., memoryless) processes based on the decomposition of a kinetic scheme into generic structures. In our approach, waiting time distribution functions corresponding to such structures are expressed in terms of self-consistent pathway solutions and concatenated to form measurable probability distribution functions (PDFs), affording a simple way to decompose and recombine a network. Here, we extend this framework to nonrenewal processes, which involve correlations between events, and employ it to formulate waiting time PDFs, including the first-passage time PDF, for a general kinetic network model. Our technique does not require the assumption of Poissonian kinetics, permitting a more general kinetic description than the usual rate approach, with minimal topological restrictiveness. To demonstrate the usefulness of this technique, we provide explicit calculations for our general model, which we adapt to two generic schemes for single-enzyme turnover with conformational interconversion. For each generic scheme, wherein the intermediate state(s) need not undergo Poissonian decay, the functional dependence of the mean first-passage time on the concentration of an external substrate is analyzed. When conformational detailed balance is satisfied, the enzyme turnover rate (related to the mean first-passage time) reduces to the celebrated Michaelis-Menten functional form, consistent with our previous work involving a similar scheme with all rate processes, thereby establishing further generality to this intriguing result. Our framework affords a general and intuitive approach for evaluating measurable waiting time PDFs and their moments, making it a potentially useful kinetic tool for a wide variety of single-molecule processes.

  8. Self-Consistent Field Theories for the Role of Large Length-Scale Architecture in Polymers

    Science.gov (United States)

    Wu, David

    At large length-scales, the architecture of polymers can be described by a coarse-grained specification of the distribution of branch points and monomer types within a molecule. This includes molecular topology (e.g., cyclic or branched) as well as distances between branch points or chain ends. Design of large length-scale molecular architecture is appealing because it offers a universal strategy, independent of monomer chemistry, to tune properties. Non-linear analogs of linear chains differ in molecular-scale properties, such as mobility, entanglements, and surface segregation in blends that are well-known to impact rheological, dynamical, thermodynamic and surface properties including adhesion and wetting. We have used Self-Consistent Field (SCF) theories to describe a number of phenomena associated with large length-scale polymer architecture. We have predicted the surface composition profiles of non-linear chains in blends with linear chains. These predictions are in good agreement with experimental results, including from neutron scattering, on a range of well-controlled branched (star, pom-pom and end-branched) and cyclic polymer architectures. Moreover, the theory allows explanation of the segregation and conformations of branched polymers in terms of effective surface potentials acting on the end and branch groups. However, for cyclic chains, which have no end or junction points, a qualitatively different topological mechanism based on conformational entropy drives cyclic chains to a surface, consistent with recent neutron reflectivity experiments. We have also used SCF theory to calculate intramolecular and intermolecular correlations for polymer chains in the bulk, dilute solution, and trapped at a liquid-liquid interface. Predictions of chain swelling in dilute star polymer solutions compare favorably with existing PRISM theory and swelling at an interface helps explain recent measurements of chain mobility at an oil-water interface. In collaboration

  9. Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

    Science.gov (United States)

    Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.

    2017-10-01

    We present a code implementing the linearized quasiparticle self-consistent GW method (LQSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW method. The linearization allows us to use Matsubara frequencies instead of working on the real axis. This results in efficiency gains by switching to the imaginary time representation in the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N3 scaling with the system size N, as well as its shortcomings. We apply our approach to study the electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces the results very close to the previously published QSGW data. Our implementation is a good platform for further many body diagrammatic resummations such as the vertex-corrected GW approach and the GW+DMFT method. Program Files doi:http://dx.doi.org/10.17632/cpchkfty4w.1 Licensing provisions: GNU General Public License Programming language: Fortran 90 External routines/libraries: BLAS, LAPACK, MPI (optional) Nature of problem: Direct implementation of the GW method scales as N4 with the system size, which quickly becomes prohibitively time consuming even in the modern computers. Solution method: We implemented the GW approach using a method that switches between real space and momentum space representations. Some operations are faster in real space, whereas others are more computationally efficient in the reciprocal space. This makes our approach scale as N3. Restrictions: The limiting factor is usually the memory available in a computer. Using 10 GB/core of memory allows us to study the systems up to 15 atoms per unit cell.

  10. Self-consistent field modeling of adsorption from polymer/surfactant mixtures.

    Science.gov (United States)

    Postmus, Bart R; Leermakers, Frans A M; Cohen Stuart, Martien A

    2008-06-01

    We report on the development of a self-consistent field model that describes the competitive adsorption of nonionic alkyl-(ethylene oxide) surfactants and nonionic polymer poly(ethylene oxide) (PEO) from aqueous solutions onto silica. The model explicitly describes the response to the pH and the ionic strength. On an inorganic oxide surface such as silica, the dissociation of the surface depends on the pH. However, salt ions can screen charges on the surface, and hence, the number of dissociated groups also depends on the ionic strength. Furthermore, the solvent quality for the EO groups is a function of the ionic strength. Using our model, we can compute bulk parameters such as the average size of the polymer coil and the surfactant CMC. We can make predictions on the adsorption behavior of either polymers or surfactants, and we have made adsorption isotherms, i.e., calculated the relationship between the surface excess and its corresponding bulk concentration. When we add both polymer and surfactant to our mixture, we can find a surfactant concentration (or, more precisely, a surfactant chemical potential) below which only the polymer will adsorb and above which only the surfactant will adsorb. The corresponding surfactant concentration is called the CSAC. In a first-order approximation, the surfactant chemical potential has the CMC as its upper bound. We can find conditions for which CMC model is to understand the experimental data from one of our previous articles. We managed to explain most, but unfortunately not all, of the experimental trends. At the end of the article we discuss the possibilities for improving the model.

  11. The Devil in the Dark: A Fully Self-Consistent Seismic Model for Venus

    Science.gov (United States)

    Unterborn, C. T.; Schmerr, N. C.; Irving, J. C. E.

    2017-12-01

    The bulk composition and structure of Venus is unknown despite accounting for 40% of the mass of all the terrestrial planets in our Solar System. As we expand the scope of planetary science to include those planets around other stars, the lack of measurements of basic planetary properties such as moment of inertia, core-size and thermal profile for Venus hinders our ability to compare the potential uniqueness of the Earth and our Solar System to other planetary systems. Here we present fully self-consistent, whole-planet density and seismic velocity profiles calculated using the ExoPlex and BurnMan software packages for various potential Venusian compositions. Using these models, we explore the seismological implications of the different thermal and compositional initial conditions, taking into account phase transitions due to changes in pressure, temperature as well as composition. Using mass-radius constraints, we examine both the centre frequencies of normal mode oscillations and the waveforms and travel times of body waves. Seismic phases which interact with the core, phase transitions in the mantle, and shallower parts of Venus are considered. We also consider the detectability and transmission of these seismic waves from within the dense atmosphere of Venus. Our work provides coupled compositional-seismological reference models for the terrestrial planet in our Solar System of which we know the least. Furthermore, these results point to the potential wealth of fundamental scientific insights into Venus and Earth, as well as exoplanets, which could be gained by including a seismometer on future planetary exploration missions to Venus, the devil in the dark.

  12. Bicontinuous Phases in Diblock Copolymer/Homopolymer Blends: Simulation and Self-Consistent Field Theory

    KAUST Repository

    Martínez-Veracoechea, Francisco J.

    2009-03-10

    A combination of particle-based simulations and self-consistent field theory (SCFT) is used to study the stabilization of multiple ordered bicontinuous phases in blends of a diblock copolymer (DBC) and a homopolymer. The double-diamond phase (DD) and plumber\\'s nightmare phase (P) were spontaneously formed in the range of homopolymer volume fraction simulated via coarse-grained molecular dynamics. To the best of our knowledge, this is the first time that such phases have been obtained in continuum-space molecular simulations of DBC systems. Though tentative phase boundaries were delineated via free-energy calculations, macrophase separation could not be satisfactorily assessed within the framework of particle-based simulations. Therefore, SCFT was used to explore the DBC/homopolymer phase diagram in more detail, showing that although in many cases two-phase coexistence of a DBC-rich phase and a homopolymer-rich phase does precede the stability of complex bicontinuous phases the DD phase can be stable in a relatively wide region of the phase diagram. Whereas the P phase was always metastable with respect to macrophase separation under the thermodynamic conditions explored with SCFT, it was sometimes nearly stable, suggesting that full stability could be achieved in other unexplored regions of parameter space. Moreover, even the predicted DD- and P-phase metastability regions were located significantly far from the spinodal line, suggesting that these phases could be observed in experiments as "long-lived" metastable phases under those conditions. This conjecture is also consistent with large-system molecular dynamics simulations that showed that the time scale of mesophase formation is much faster than that of macrophase separation. © 2009 American Chemical Society.

  13. Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas Aplications of the Poisson-Boltzmann equation to the calculation of pH-dependent properties in proteins

    Directory of Open Access Journals (Sweden)

    Thereza A. Soares

    2004-08-01

    Full Text Available The ability of biomolecules to catalyze chemical reactions is due chiefly to their sensitivity to variations of the pH in the surrounding environment. The reason for this is that they are made up of chemical groups whose ionization states are modulated by pH changes that are of the order of 0.4 units. The determination of the protonation states of such chemical groups as a function of conformation of the biomolecule and the pH of the environment can be useful in the elucidation of important biological processes from enzymatic catalysis to protein folding and molecular recognition. In the past 15 years, the theory of Poisson-Boltzmann has been successfully used to estimate the pKa of ionizable sites in proteins yielding results, which may differ by 0.1 unit from the experimental values. In this study, we review the theory of Poisson-Boltzmann under the perspective of its application to the calculation of pKa in proteins.

  14. Integrable (2 + 1-Dimensional Spin Models with Self-Consistent Potentials

    Directory of Open Access Journals (Sweden)

    Ratbay Myrzakulov

    2015-08-01

    Full Text Available Integrable spin systems possess interesting geometrical and gauge invariance properties and have important applications in applied magnetism and nanophysics. They are also intimately connected to the nonlinear Schrödinger family of equations. In this paper, we identify three different integrable spin systems in (2 + 1 dimensions by introducing the interaction of the spin field with more than one scalar potential, or vector potential, or both. We also obtain the associated Lax pairs. We discuss various interesting reductions in (2 + 1 and (1 + 1 dimensions. We also deduce the equivalent nonlinear Schrödinger family of equations, including the (2 + 1-dimensional version of nonlinear Schrödinger–Hirota–Maxwell–Bloch equations, along with their Lax pairs.

  15. Self-consistent mean field forces in turbulent plasmas: Current and momentum relaxation

    International Nuclear Information System (INIS)

    Hegna, C.C.

    1997-08-01

    The properties of turbulent plasmas are described using the two-fluid equations. Under some modest assumptions, global constraints for the turbulent mean field forces that act on the ion and electron fluids are derived. These constraints imply a functional form for the parallel mean field forces in the Ohm's law and the momentum balance equation. These forms suggest that the fluctuations attempt to relax the plasma to a state where both the current and the bulk plasma momentum are aligned along the mean magnetic field with proportionality constants that are global constants. Observations of flow profile evolution during discrete dynamo activity in reversed field pinch experiments are interpreted

  16. Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

    Science.gov (United States)

    Wang, Nuo; Zhou, Shenggao; Kekenes-Huskey, Peter M; Li, Bo; McCammon, J Andrew

    2014-12-26

    Mean-field methods, such as the Poisson-Boltzmann equation (PBE), are often used to calculate the electrostatic properties of molecular systems. In the past two decades, an enhancement of the PBE, the size-modified Poisson-Boltzmann equation (SMPBE), has been reported. Here, the PBE and the SMPBE are reevaluated for realistic molecular systems, namely, lipid bilayers, under eight different sets of input parameters. The SMPBE appears to reproduce the molecular dynamics simulation results better than the PBE only under specific parameter sets, but in general, it performs no better than the Stern layer correction of the PBE. These results emphasize the need for careful discussions of the accuracy of mean-field calculations on realistic systems with respect to the choice of parameters and call for reconsideration of the cost-efficiency and the significance of the current SMPBE formulation.

  17. Bounds and self-consistent estimates for elastic constants of polycrystals composed of orthorhombics or crystals with higher symmetries.

    Science.gov (United States)

    Berryman, James G

    2011-04-01

    Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

  18. Bounds and self-consistent estimates for elastic constants of granular polycrystals composed of orthorhombics or crystal with higher symmetries

    Energy Technology Data Exchange (ETDEWEB)

    Berryman, J. G.

    2011-02-01

    Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

  19. Self-Consistent Scheme for Spike-Train Power Spectra in Heterogeneous Sparse Networks.

    Science.gov (United States)

    Pena, Rodrigo F O; Vellmer, Sebastian; Bernardi, Davide; Roque, Antonio C; Lindner, Benjamin

    2018-01-01

    Recurrent networks of spiking neurons can be in an asynchronous state characterized by low or absent cross-correlations and spike statistics which resemble those of cortical neurons. Although spatial correlations are negligible in this state, neurons can show pronounced temporal correlations in their spike trains that can be quantified by the autocorrelation function or the spike-train power spectrum. Depending on cellular and network parameters, correlations display diverse patterns (ranging from simple refractory-period effects and stochastic oscillations to slow fluctuations) and it is generally not well-understood how these dependencies come about. Previous work has explored how the single-cell correlations in a homogeneous network (excitatory and inhibitory integrate-and-fire neurons with nearly balanced mean recurrent input) can be determined numerically from an iterative single-neuron simulation. Such a scheme is based on the fact that every neuron is driven by the network noise (i.e., the input currents from all its presynaptic partners) but also contributes to the network noise, leading to a self-consistency condition for the input and output spectra. Here we first extend this scheme to homogeneous networks with strong recurrent inhibition and a synaptic filter, in which instabilities of the previous scheme are avoided by an averaging procedure. We then extend the scheme to heterogeneous networks in which (i) different neural subpopulations (e.g., excitatory and inhibitory neurons) have different cellular or connectivity parameters; (ii) the number and strength of the input connections are random (Erdős-Rényi topology) and thus different among neurons. In all heterogeneous cases, neurons are lumped in different classes each of which is represented by a single neuron in the iterative scheme; in addition, we make a Gaussian approximation of the input current to the neuron. These approximations seem to be justified over a broad range of parameters as

  20. Symmetry breaking in frustrated XY models: Results from new self-consistent fluctuation approach and simulations

    Science.gov (United States)

    Behzadi, Azad Esmailov

    1999-10-01

    The critical behavior of the fully frustrated XY model has remained controversial in spite of almost two decades of related research. In this study, we have developed a new method inspired by Netz and Berker's hard-spin mean- field theory. Our approach for XY models yields results consistent with Monte Carlo simulations as the ratio of antiferromagnetic to ferromagnetic interactions is varied. The method captures two phase transitions clearly separated in temperature for ratios of 0.5, 0.6, and 1.5, with these transitions moving closer together in temperature as the interaction ratio approaches 1.0, the fully frustrated case. From the system's chirality as a function of temperature in the critical region, we calculate the critical exponent β in agreement with an Ising transition for all of the interaction ratios studied, including 1.0. This result provides support for the view that there are two transitions, rather than one transition in a new universality class, occurring in the fully frustrated XY model. Finite size effects in this model can be essentially eliminated by rescaling the local magnetization, the quantity retained self- consistently in our computations. This rescaling scheme also shows excellent results when tested on the two- dimensional Ising model, and the method, as generalized, provides a framework for an analytical approach to complex systems. Monte Carlo simulations of the fully frustrated XY model in a magnetic field provide further evidence of two transitions. The magnetic field breaks the rotational symmetry of the model, but the two-fold chiral degeneracy of the ground state persists in the field. This lower degeneracy with the field present makes Monte Carlo simulations converge more rapidly. The critical exponent δ determined from the sublattice magnetizations as a function of field agrees with the value expected for a Kosterlitz-Thouless transition. Further, the zero-field specific heat obtained by extrapolation from simulations in a

  1. Self-consistent Analysis of a Blanket and Shielding of a Fusion Reactor Concept

    International Nuclear Information System (INIS)

    Kim, Suk Kwon; Hong, B. G.; Lee, D. W.; Kim, D. H.; Lee, Y. O.

    2008-01-01

    To develop the concept of a DEMO reactor, a tokamak reactor system analysis code has been developed at KAERI (Korea Atomic Energy Research Institute). The system analysis code incorporates prospects of the development of plasma physics and the technologies in a simple mathematical model and it helps to develop the concept of a fusion reactor and to identify the necessary R and D areas for a realization of the concept. In the system code, a plant power balance equation and a plasma power balance equation are solved to find plant parameters which satisfy the plasma physics and technology constraints, simultaneously. The outcome of the system analysis is to identify which areas of plasma physics and technologies and to what extent they should be developed for a realization of given fusion reactor concepts

  2. Time machines the principle of self-consistency as a consequence of the principle of minimal action

    CERN Document Server

    Carlini, A; Mensky, M B; Novikov, I D; Soleng, H H

    1995-01-01

    We consider the action principle to derive the classical, non-relativistic motion of a self-interacting particle in a 4-D Lorentzian spacetime containing a wormhole and which allows the existence of closed time-like curves. For the case of a `hard-sphere' self-interaction potential we show that the only possible trajectories (for a particle with fixed initial and final positions and which traverses the wormhole once) minimizing the classical action are those which are globally self-consistent, and that the `Principle of self-consistency' (originally introduced by Novikov) is thus a natural consequence of the `Principle of minimal action.'

  3. Stretched-exponential decay functions from a self-consistent model of dielectric relaxation

    International Nuclear Information System (INIS)

    Milovanov, A.V.; Rasmussen, J.J.; Rypdal, K.

    2008-01-01

    There are many materials whose dielectric properties are described by a stretched exponential, the so-called Kohlrausch-Williams-Watts (KWW) relaxation function. Its physical origin and statistical-mechanical foundation have been a matter of debate in the literature. In this Letter we suggest a model of dielectric relaxation, which naturally leads to a stretched exponential decay function. Some essential characteristics of the underlying charge conduction mechanisms are considered. A kinetic description of the relaxation and charge transport processes is proposed in terms of equations with time-fractional derivatives

  4. Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers

    DEFF Research Database (Denmark)

    Cartar, William; Mørk, Jesper; Hughes, Stephen

    2017-01-01

    We present a powerful computational approach to simulate the threshold behavior of photonic-crystal quantum-dot (QD) lasers. Using a finite-difference time-domain (FDTD) technique, Maxwell-Bloch equations representing a system of thousands of statistically independent and randomly positioned two...... on both the passive cavity and active lasers, where the latter show a general increase in the pump threshold for cavity lengths greater than N = 7, and a reduction in the nominal cavity mode volume for increasing amounts of disorder....

  5. Structure of the strongly coupled classical plasma in the self-consistent mean spherical approximation

    International Nuclear Information System (INIS)

    Chaturvedi, D.K.; Senatore, G.; Tosi, M.P.

    1980-10-01

    An analytic theory is presented for the static structure factor of the one-component classical plasma at strong couplings. The theory combines the hard-core model of Gillan for short-range correlations in the Coulomb fluid with a semiempirical representation of intermediate-range correlations, through which the requirement of thermodynamic consistency on the ''compressibility'' and the known equation of state of the system are satisfied. Excellent agreement is found with the available computer simulation data on the structure of the fluid. The approach becomes inapplicable at intermediate and weak couplings where effects of penetration in the Coulomb hole of each particle become important. (author)

  6. Analysis on Poisson and Gamma spaces

    OpenAIRE

    Kondratiev, Yuri; Silva, Jose Luis; Streit, Ludwig; Us, Georgi

    1999-01-01

    We study the spaces of Poisson, compound Poisson and Gamma noises as special cases of a general approach to non-Gaussian white noise calculus, see \\cite{KSS96}. We use a known unitary isomorphism between Poisson and compound Poisson spaces in order to transport analytic structures from Poisson space to compound Poisson space. Finally we study a Fock type structure of chaos decomposition on Gamma space.

  7. Model for ICRF fast wave current drive in self-consistent MHD equilibria

    International Nuclear Information System (INIS)

    Bonoli, P.T.; Englade, R.C.; Porkolab, M.; Fenstermacher, M.E.

    1993-01-01

    Recently, a model for fast wave current drive in the ion cyclotron radio frequency (ICRF) range was incorporated into the current drive and MHD equilibrium code ACCOME. The ACCOME model combines a free boundary solution of the Grad Shafranov equation with the calculation of driven currents due to neutral beam injection, lower hybrid (LH) waves, bootstrap effects, and ICRF fast waves. The equilibrium and current drive packages iterate between each other to obtain an MHD equilibrium which is consistent with the profiles of driven current density. The ICRF current drive package combines a toroidal full-wave code (FISIC) with a parameterization of the current drive efficiency obtained from an adjoint solution of the Fokker Planck equation. The electron absorption calculation in the full-wave code properly accounts for the combined effects of electron Landau damping (ELD) and transit time magnetic pumping (TTMP), assuming a Maxwellian (or bi-Maxwellian) electron distribution function. Furthermore, the current drive efficiency includes the effects of particle trapping, momentum conserving corrections to the background Fokker Planck collision operator, and toroidally induced variations in the parallel wavenumbers of the injected ICRF waves. This model has been used to carry out detailed studies of advanced physics scenarios in the proposed Tokamak Physics Experiment (TPX). Results are shown, for example, which demonstrate the possibility of achieving stable equilibria at high beta and high bootstrap current fraction in TPX. Model results are also shown for the proposed ITER device

  8. Self-consistent field modeling of non-ionic surfactants at the silica-water interface: Incorporating molecular detail

    NARCIS (Netherlands)

    Postmus, B.R.; Leermakers, F.A.M.; Cohen Stuart, M.A.

    2008-01-01

    We have constructed a model to predict the properties of non-ionic (alkyl-ethylene oxide) (C(n)E(m)) surfactants, both in aqueous solutions and near a silica surface, based upon the self-consistent field theory using the Scheutjens-Fleer discretisation scheme. The system has the pH and the ionic

  9. Equivalence between fractional exclusion statistics and self-consistent mean-field theory in interacting-particle systems in any number of dimensions.

    Science.gov (United States)

    Anghel, D V; Nemnes, G A; Gulminelli, F

    2013-10-01

    We describe a mean field interacting particle system in any number of dimensions and in a generic external potential as an ideal gas with fractional exclusion statistics (FES). We define the FES quasiparticle energies, we calculate the FES parameters of the system and we deduce the equations for the equilibrium particle populations. The FES gas is "ideal," in the sense that the quasiparticle energies do not depend on the other quasiparticle levels' populations and the sum of the quasiparticle energies is equal to the total energy of the system. We prove that the FES formalism is equivalent to the semiclassical or Thomas Fermi limit of the self-consistent mean-field theory and the FES quasiparticle populations may be calculated from the Landau quasiparticle populations by making the correspondence between the FES and the Landau quasiparticle energies. The FES provides a natural semiclassical ideal gas description of the interacting particle gas.

  10. Coordination of Conditional Poisson Samples

    Directory of Open Access Journals (Sweden)

    Grafström Anton

    2015-12-01

    Full Text Available Sample coordination seeks to maximize or to minimize the overlap of two or more samples. The former is known as positive coordination, and the latter as negative coordination. Positive coordination is mainly used for estimation purposes and to reduce data collection costs. Negative coordination is mainly performed to diminish the response burden of the sampled units. Poisson sampling design with permanent random numbers provides an optimum coordination degree of two or more samples. The size of a Poisson sample is, however, random. Conditional Poisson (CP sampling is a modification of the classical Poisson sampling that produces a fixed-size πps sample. We introduce two methods to coordinate Conditional Poisson samples over time or simultaneously. The first one uses permanent random numbers and the list-sequential implementation of CP sampling. The second method uses a CP sample in the first selection and provides an approximate one in the second selection because the prescribed inclusion probabilities are not respected exactly. The methods are evaluated using the size of the expected sample overlap, and are compared with their competitors using Monte Carlo simulation. The new methods provide a good coordination degree of two samples, close to the performance of Poisson sampling with permanent random numbers.

  11. Dissipation, generalized free energy, and a self-consistent nonequilibrium thermodynamics of chemically driven open subsystems.

    Science.gov (United States)

    Ge, Hao; Qian, Hong

    2013-06-01

    Nonequilibrium thermodynamics of a system situated in a sustained environment with influx and efflux is usually treated as a subsystem in a larger, closed "universe." A question remains with regard to what the minimally required description for the surrounding of such an open driven system is so that its nonequilibrium thermodynamics can be established solely based on the internal stochastic kinetics. We provide a solution to this problem using insights from studies of molecular motors in a chemical nonequilibrium steady state (NESS) with sustained external drive through a regenerating system or in a quasisteady state (QSS) with an excess amount of adenosine triphosphate (ATP), adenosine diphosphate (ADP), and inorganic phosphate (Pi). We introduce the key notion of minimal work that is needed, W(min), for the external regenerating system to sustain a NESS (e.g., maintaining constant concentrations of ATP, ADP and Pi for a molecular motor). Using a Markov (master-equation) description of a motor protein, we illustrate that the NESS and QSS have identical kinetics as well as the second law in terms of the same positive entropy production rate. The heat dissipation of a NESS without mechanical output is exactly the W(min). This provides a justification for introducing an ideal external regenerating system and yields a free-energy balance equation between the net free-energy input F(in) and total dissipation F(dis) in an NESS: F(in) consists of chemical input minus mechanical output; F(dis) consists of dissipative heat, i.e. the amount of useful energy becoming heat, which also equals the NESS entropy production. Furthermore, we show that for nonstationary systems, the F(dis) and F(in) correspond to the entropy production rate and housekeeping heat in stochastic thermodynamics and identify a relative entropy H as a generalized free energy. We reach a new formulation of Markovian nonequilibrium thermodynamics based on only the internal kinetic equation without further

  12. THERMODYNAMIC DEPRESSION OF IONIZATION POTENTIALS IN NONIDEAL PLASMAS: GENERALIZED SELF-CONSISTENCY CRITERION AND A BACKWARD SCHEME FOR DERIVING THE EXCESS FREE ENERGY

    International Nuclear Information System (INIS)

    Zaghloul, Mofreh R.

    2009-01-01

    Accurate and consistent prediction of thermodynamic properties is of great importance in high-energy density physics and in modeling stellar atmospheres and interiors as well. Modern descriptions of thermodynamic properties of such nonideal plasma systems are sophisticated and/or full of pitfalls that make it difficult, if not impossible, to reproduce. The use of the Saha equation modified at high densities by incorporating simple expressions for depression of ionization potentials is very convenient in that context. However, as it is commonly known, the incorporation of ad hoc or empirical expressions for the depression of ionization potentials in the Saha equation leads to thermodynamic inconsistencies. The problem of thermodynamic consistency of ionization potentials depression in nonideal plasmas is investigated and a criterion is derived, which shows immediately, whether a particular model for the ionization potential depression is self-consistent, that is, whether it can be directly related to a modification of the free-energy function, or not. A backward scheme is introduced which can be utilized to derive nonideality corrections to the free-energy function from formulas of ionization potentials depression derived from plasma microfields or in ad hoc or empirical fashion provided that the aforementioned self-consistency criterion is satisfied. The value and usefulness of such a backward method are pointed out and discussed. The above-mentioned criterion is applied to investigate the thermodynamic consistency of some historic models in the literature and an optional routine is introduced to recover their thermodynamic consistencies while maintaining the same functional dependence on the species densities as in the original models. Sample computational problems showing the effect of the proposed modifications on the computed plasma composition are worked out and presented.

  13. Self-Consistent 3D Modeling of Electron Cloud Dynamics and Beam Response

    International Nuclear Information System (INIS)

    Furman, Miguel; Furman, M.A.; Celata, C.M.; Kireeff-Covo, M.; Sonnad, K.G.; Vay, J.-L.; Venturini, M.; Cohen, R.; Friedman, A.; Grote, D.; Molvik, A.; Stoltz, P.

    2007-01-01

    We present recent advances in the modeling of beam electron-cloud dynamics, including surface effects such as secondary electron emission, gas desorption, etc, and volumetric effects such as ionization of residual gas and charge-exchange reactions. Simulations for the HCX facility with the code WARP/POSINST will be described and their validity demonstrated by benchmarks against measurements. The code models a wide range of physical processes and uses a number of novel techniques, including a large-timestep electron mover that smoothly interpolates between direct orbit calculation and guiding-center drift equations, and a new computational technique, based on a Lorentz transformation to a moving frame, that allows the cost of a fully 3D simulation to be reduced to that of a quasi-static approximation

  14. Effect of Poisson noise on adiabatic quantum control

    Science.gov (United States)

    Kiely, A.; Muga, J. G.; Ruschhaupt, A.

    2017-01-01

    We present a detailed derivation of the master equation describing a general time-dependent quantum system with classical Poisson white noise and outline its various properties. We discuss the limiting cases of Poisson white noise and provide approximations for the different noise strength regimes. We show that using the eigenstates of the noise superoperator as a basis can be a useful way of expressing the master equation. Using this, we simulate various settings to illustrate different effects of Poisson noise. In particular, we show a dip in the fidelity as a function of noise strength where high fidelity can occur in the strong-noise regime for some cases. We also investigate recent claims [J. Jing et al., Phys. Rev. A 89, 032110 (2014), 10.1103/PhysRevA.89.032110] that this type of noise may improve rather than destroy adiabaticity.

  15. Magnetic fluctuations can contribute to plasma transport, ''self-consistency constraints'' notwithstanding

    International Nuclear Information System (INIS)

    Krommes, J.A.; Kim, Chang-Bae.

    1987-09-01

    The recent conclusion that in a turbulent, collisionless plasma ''magnetic transport including quasilinear magnetic flutter transport ... does not contribute to the relaxation of (f), and thus is not responsible for electron energy or momentum transport'' is shown to be incorrect for a variety of situations of physical interest, including saturation by quasilinear plateau formation, induced scattering, and, most importantly, conventional mode coupling. The well-established theory of the mean infinitesimal response function and the spectral balance equation provides a unifying framework for understanding the above conclusion. In particular, the cancellations which lead to their conclusion are special cases of well-known relationships between the response function, particle propagator, and dielectric function. A more general, concise, and manifestly gauge-invariant algebraic derivation of the cancellations is given. Though the cancellations occur in a certain limit, these conclusions do not follow in general: The picture of steady-state turbulence as consisting of small-scale ''incoherent'' ballistic ''clumps'' shielded by long-wavelength ''coherent'' dielectric response is physically misleading and mathematically incomplete, as it ignores or mistreates the often dominant process of renormalized n-wave coupling. Thus, when ion nonlinearities are considered, formulas for the magnetic contribution to transport emerge which are quite similar to the quasilinear one. Furthermore, limits are possible in which all or part of the noise can be negligible, yet in which the total fluctuation spectrum remains finite. 56 refs

  16. Nambu-Poisson reformulation of the finite dimensional dynamical systems

    International Nuclear Information System (INIS)

    Baleanu, D.; Makhaldiani, N.

    1998-01-01

    A system of nonlinear ordinary differential equations which in a particular case reduces to Volterra's system is introduced. We found in two simplest cases the complete sets of the integrals of motion using Nambu-Poisson reformulation of the Hamiltonian dynamics. In these cases we have solved the systems by quadratures

  17. Characterization and global analysis of a family of Poisson structures

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez-Bermejo, Benito [Escuela Superior de Ciencias Experimentales y Tecnologia, Edificio Departamental II, Universidad Rey Juan Carlos, Calle Tulipan S/N, 28933 (Mostoles), Madrid (Spain)]. E-mail: benito.hernandez@urjc.es

    2006-06-26

    A three-dimensional family of solutions of the Jacobi equations for Poisson systems is characterized. In spite of its general form it is possible the explicit and global determination of its main features, such as the symplectic structure and the construction of the Darboux canonical form. Examples are given.

  18. The Plumber’s Nightmare Phase in Diblock Copolymer/Homopolymer Blends. A Self-Consistent Field Theory Study.

    KAUST Repository

    Martinez-Veracoechea, Francisco J.

    2009-11-24

    Using self-consistent field theory, the Plumber\\'s Nightmare and the double diamond phases are predicted to be stable in a finite region of phase diagrams for blends of AB diblock copolymer (DBC) and A-component homopolymer. To the best of our knowledge, this is the first time that the P phase has been predicted to be stable using self-consistent field theory. The stabilization is achieved by tuning the composition or conformational asymmetry of the DBC chain, and the architecture or length of the homopolymer. The basic features of the phase diagrams are the same in all cases studied, suggesting a general type of behavior for these systems. Finally, it is noted that the homopolymer length should be a convenient variable to stabilize bicontinuous phases in experiments. © 2009 American Chemical Society.

  19. A relativistic self-consistent model for studying enhancement of space charge limited emission due to counter-streaming ions

    Science.gov (United States)

    Lin, M. C.; Verboncoeur, J.

    2016-10-01

    A maximum electron current transmitted through a planar diode gap is limited by space charge of electrons dwelling across the gap region, the so called space charge limited (SCL) emission. By introducing a counter-streaming ion flow to neutralize the electron charge density, the SCL emission can be dramatically raised, so electron current transmission gets enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of maximum transmission by a counter-streaming ion current. The maximum enhancement is found when the ion effect is saturated, as shown analytically. The solutions in non-relativistic, intermediate, and ultra-relativistic regimes are obtained and verified with 1-D particle-in-cell simulations. This self-consistent model is general and can also serve as a comparison for verification of simulation codes, as well as extension to higher dimensions.

  20. 1ST-ORDER NONADIABATIC COUPLING MATRIX-ELEMENTS FROM MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD RESPONSE THEORY

    DEFF Research Database (Denmark)

    Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.A.

    1992-01-01

    A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response of a ref......A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response...... electrons many correlating orbitals are required in the MCSCF reference state calculation to accurately describe the FO-NACME. FO-NACME between various states of H-2, MgH2, and BH are presented. These calculations show that the method is capable of giving quantitatively correct results that converge...

  1. Self-consistent analysis of radial electric field and fast ion losses in CHS Torsatron/Heliotron

    International Nuclear Information System (INIS)

    Sanuki, H.; Itoh, K.; Itoh, S.

    1992-09-01

    A self-consistent analysis is developed to determine the radial electric field and loss cone boundary in Torsatron/Heliotron plasmas under the influence of non-classical ion losses such as the loss cone loss ans charge exchange loss of fast ions with neutrals. Analysis is applied to the NBI heated plasmas in the Compact Helical System (CHS) device. Comparison is made between theoretical results and experimental observations. The increased ion particle losses caused by the orbit loss and charge exchange loss with neutrals make the radial electric field more negative than the value of purely neoclassical calculation. The partition of the injection energy among the shine through, direct orbit loss, change exchange loss and bulk heating is evaluated by using the self-consistent electric field profile. On-going experiments in the CHS device are briefly introduced. (author)

  2. Graded geometry and Poisson reduction

    OpenAIRE

    Cattaneo, A S; Zambon, M

    2009-01-01

    The main result of [2] extends the Marsden-Ratiu reduction theorem [4] in Poisson geometry, and is proven by means of graded geometry. In this note we provide the background material about graded geometry necessary for the proof in [2]. Further, we provide an alternative algebraic proof for the main result. ©2009 American Institute of Physics

  3. Statistical modelling of Poisson/log-normal data

    International Nuclear Information System (INIS)

    Miller, G.

    2007-01-01

    In statistical data fitting, self consistency is checked by examining the closeness of the quantity Χ 2 /NDF to 1, where Χ 2 is the sum of squares of data minus fit divided by standard deviation, and NDF is the number of data minus the number of fit parameters. In order to calculate Χ 2 one needs an expression for the standard deviation. In this note several alternative expressions for the standard deviation of data distributed according to a Poisson/log-normal distribution are proposed and evaluated by Monte Carlo simulation. Two preferred alternatives are identified. The use of replicate data to obtain uncertainty is problematic for a small number of replicates. A method to correct this problem is proposed. The log-normal approximation is good for sufficiently positive data. A modification of the log-normal approximation is proposed, which allows it to be used to test the hypothesis that the true value is zero. (authors)

  4. A spectral Poisson solver for kinetic plasma simulation

    Science.gov (United States)

    Szeremley, Daniel; Obberath, Jens; Brinkmann, Ralf

    2011-10-01

    Plasma resonance spectroscopy is a well established plasma diagnostic method, realized in several designs. One of these designs is the multipole resonance probe (MRP). In its idealized - geometrically simplified - version it consists of two dielectrically shielded, hemispherical electrodes to which an RF signal is applied. A numerical tool is under development which is capable of simulating the dynamics of the plasma surrounding the MRP in electrostatic approximation. In this contribution we concentrate on the specialized Poisson solver for that tool. The plasma is represented by an ensemble of point charges. By expanding both the charge density and the potential into spherical harmonics, a largely analytical solution of the Poisson problem can be employed. For a practical implementation, the expansion must be appropriately truncated. With this spectral solver we are able to efficiently solve the Poisson equation in a kinetic plasma simulation without the need of introducing a spatial discretization.

  5. Self-Consistant Numerical Modeling of E-Cloud Driven Instability of a Bunch Train in the CERN SPS

    International Nuclear Information System (INIS)

    Vay, J.-L.; Furman, M.A.; Secondo, R.; Venturini, M.; Fox, J.D.; Rivetta, C.H.

    2010-01-01

    The simulation package WARP-POSINST was recently upgraded for handling multiple bunches and modeling concurrently the electron cloud buildup and its effect on the beam, allowing for direct self-consistent simulation of bunch trains generating, and interacting with, electron clouds. We have used the WARP-POSINST package on massively parallel supercomputers to study the growth rate and frequency patterns in space-time of the electron cloud driven transverse instability for a proton bunch train in the CERN SPS accelerator. Results suggest that a positive feedback mechanism exists between the electron buildup and the e-cloud driven transverse instability, leading to a net increase in predicted electron density. Comparisons to selected experimental data are also given. Electron clouds have been shown to trigger fast growing instabilities on proton beams circulating in the SPS and other accelerators. So far, simulations of electron cloud buildup and their effects on beam dynamics have been performed separately. This is a consequence of the large computational cost of the combined calculation due to large space and time scale disparities between the two processes. We have presented the latest improvements of the simulation package WARP-POSINST for the simulation of self-consistent ecloud effects, including mesh refinement, and generation of electrons from gas ionization and impact at the pipe walls. We also presented simulations of two consecutive bunches interacting with electrons clouds in the SPS, which included generation of secondary electrons. The distribution of electrons in front of the first beam was initialized from a dump taken from a preceding buildup calculation using the POSINST code. In this paper, we present an extension of this work where one full batch of 72 bunches is simulated in the SPS, including the entire buildup calculation and the self-consistent interaction between the bunches and the electrons. Comparisons to experimental data are also given.

  6. A new six-component super soliton hierarchy and its self-consistent sources and conservation laws

    Science.gov (United States)

    Han-yu, Wei; Tie-cheng, Xia

    2016-01-01

    A new six-component super soliton hierarchy is obtained based on matrix Lie super algebras. Super trace identity is used to furnish the super Hamiltonian structures for the resulting nonlinear super integrable hierarchy. After that, the self-consistent sources of the new six-component super soliton hierarchy are presented. Furthermore, we establish the infinitely many conservation laws for the integrable super soliton hierarchy. Project supported by the National Natural Science Foundation of China (Grant Nos. 11547175, 11271008 and 61072147), the First-class Discipline of University in Shanghai, China, and the Science and Technology Department of Henan Province, China (Grant No. 152300410230).

  7. Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

    DEFF Research Database (Denmark)

    Miyagi, Haruhide; Madsen, Lars Bojer

    2013-01-01

    We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme...... well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high...

  8. An improved algorithm for the polycrystal viscoplastic self-consistent model and its integration with implicit finite element schemes

    International Nuclear Information System (INIS)

    Galán, J; Verleysen, P; Lebensohn, R A

    2014-01-01

    A new algorithm for the solution of the deformation of a polycrystalline material using a self-consistent scheme, and its integration as part of the finite element software Abaqus/Standard are presented. The method is based on the original VPSC formulation by Lebensohn and Tomé and its integration with Abaqus/Standard by Segurado et al. The new algorithm has been implemented as a set of Fortran 90 modules, to be used either from a standalone program or from Abaqus subroutines. The new implementation yields the same results as VPSC7, but with a significantly better performance, especially when used in multicore computers. (paper)

  9. Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations

    DEFF Research Database (Denmark)

    Patrick, Christopher; Thygesen, Kristian Sommer

    2016-01-01

    In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we...... in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U. Our RPA calculations find the rutile phase of TiO2 to be more stable than anatase independent of U, a result which is consistent with experiments...

  10. Optimized 1d-1v Vlasov-Poisson simulations using Fourier- Hermite spectral discretizations

    Science.gov (United States)

    Schumer, Joseph Wade

    1997-08-01

    A 1d-1v spatially-periodic, Maxwellian-like, charged particle phase-space distribution f(x, v, t) is represented by one of two different Fourier-Hermite basis sets (asymmetric or symmetric Hermite normalization) and evolved with a similarly transformed and filtered Vlasov- Poisson set of equations. The set of coefficients fαmn(t) are advanced through time with an O(/Delta t2)-accurate splitting method,1 using a O(/Delta t4) Runge-Kutta time advancement scheme on the v∂xf and E∂vf terms separately, between which the self-consistent electric field is calculated. This method improves upon that of previous works by the combined use of two optimization techniques: exact Gaussian filtering2 and variable velocity-scaled3 Hermite basis functions.4 The filter width, vo, reduces the error introduced by the finite computational system, yet does not alter the low-order velocity modes; therefore, the self-consistent fields are not affected by the filtering. In addition, a variable velocity scale length U is introduced into the Hermite basis functions to provide improved spectral accuracy, yielding orders of magnitude reduction in the L2-norm error.5 The asymmetric Hermite algorithm conserves particles and momentum exactly, and total energy in the limit of continuous time. However, this method does not conserve the Casimir [/int/int] f2dxdu, and is, in fact, numerically unstable. The symmetric Hermite algorithm can either conserve particles and energy or momentum (in the limit of continuous time), depending on the parity of the highest-order Hermite function. Its conservation properties improve greatly with the use of velocity filtering. Also, the symmetric Hermite method conserves [/int/int] f2dxdu and, therefore, remains numerically stable. Relative errors with respect to linear Landau damping and linear bump-on-tail instability are shown to be less than 1% (orders of magnitude lower than those found in comparable Fourier-Fourier and PIC schemes). Varying the Hermite

  11. A Self-consistent Cloud Model for Brown Dwarfs and Young Giant Exoplanets: Comparison with Photometric and Spectroscopic Observations

    Science.gov (United States)

    Charnay, B.; Bézard, B.; Baudino, J.-L.; Bonnefoy, M.; Boccaletti, A.; Galicher, R.

    2018-02-01

    We developed a simple, physical, and self-consistent cloud model for brown dwarfs and young giant exoplanets. We compared different parametrizations for the cloud particle size, by fixing either particle radii or the mixing efficiency (parameter f sed), or by estimating particle radii from simple microphysics. The cloud scheme with simple microphysics appears to be the best parametrization by successfully reproducing the observed photometry and spectra of brown dwarfs and young giant exoplanets. In particular, it reproduces the L–T transition, due to the condensation of silicate and iron clouds below the visible/near-IR photosphere. It also reproduces the reddening observed for low-gravity objects, due to an increase of cloud optical depth for low gravity. In addition, we found that the cloud greenhouse effect shifts chemical equilibrium, increasing the abundances of species stable at high temperature. This effect should significantly contribute to the strong variation of methane abundance at the L–T transition and to the methane depletion observed on young exoplanets. Finally, we predict the existence of a continuum of brown dwarfs and exoplanets for absolute J magnitude = 15–18 and J-K color = 0–3, due to the evolution of the L–T transition with gravity. This self-consistent model therefore provides a general framework to understand the effects of clouds and appears well-suited for atmospheric retrievals.

  12. Calculation of Self-consistent Radial Electric Field in Presence of Convective Electron Transport in a Stellarator

    International Nuclear Information System (INIS)

    Kernbichler, W.; Heyn, M.F.; Kasilov, S.V.

    2003-01-01

    Convective transport of supra-thermal electrons can play a significant role in the energy balance of stellarators in case of high power electron cyclotron heating. Here, together with neoclassical thermal particle fluxes also the supra-thermal electron flux should be taken into account in the flux ambipolarity condition, which defines the self-consistent radial electric field. Since neoclassical particle fluxes are non-linear functions of the radial electric field, one needs an iterative procedure to solve the ambipolarity condition, where the supra-thermal electron flux has to be calculated for each iteration. A conventional Monte-Carlo method used earlier for evaluation of supra-thermal electron fluxes is rather slow for performing the iterations in reasonable computer time. In the present report, the Stochastic Mapping Technique (SMT), which is more effective than the conventional Monte Carlo method, is used instead. Here, the problem with a local monoenergetic supra-thermal particle source is considered and the effect of supra-thermal electron fluxes on both, the self-consistent radial electric field and the formation of different roots of the ambipolarity condition are studied

  13. Self-consistency for low self-esteem in dissonance processes: the role of self-standards.

    Science.gov (United States)

    Stone, Jeff

    2003-07-01

    The self-consistency revision of cognitive dissonance theory predicts that people with low self-esteem are less likely to experience dissonance arousal compared to people with high self-esteem. Two experiments investigated how the accessibility of different self-standards in the context of a dissonant act activates the consistency role of self-esteem in the process of cognitive dissonance arousal. In Experiment I, after participants wrote a counter-attitudinal essay, priming personal self-standards caused more attitude change for those with high compared to low self-esteem, whereas priming no standards or priming normative self-standards caused the same level of attitude change among both self-esteem groups. Experiment 2 showed that the self-consistency effect for low self-esteem participants only occurred among those who were high in self-certainty when personal self-standards were primed. The importance of self-standards for understanding the role of self-esteem in dissonance processes is discussed.

  14. Comparison of bootstrap current and plasma conductivity models applied in a self-consistent equilibrium calculation for Tokamak plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, Maria Celia Ramos; Ludwig, Gerson Otto [Instituto Nacional de Pesquisas Espaciais (INPE), Sao Jose dos Campos, SP (Brazil). Lab. Associado de Plasma]. E-mail: mcr@plasma.inpe.br

    2004-07-01

    Different bootstrap current formulations are implemented in a self-consistent equilibrium calculation obtained from a direct variational technique in fixed boundary tokamak plasmas. The total plasma current profile is supposed to have contributions of the diamagnetic, Pfirsch-Schlueter, and the neoclassical Ohmic and bootstrap currents. The Ohmic component is calculated in terms of the neoclassical conductivity, compared here among different expressions, and the loop voltage determined consistently in order to give the prescribed value of the total plasma current. A comparison among several bootstrap current models for different viscosity coefficient calculations and distinct forms for the Coulomb collision operator is performed for a variety of plasma parameters of the small aspect ratio tokamak ETE (Experimento Tokamak Esferico) at the Associated Plasma Laboratory of INPE, in Brazil. We have performed this comparison for the ETE tokamak so that the differences among all the models reported here, mainly regarding plasma collisionality, can be better illustrated. The dependence of the bootstrap current ratio upon some plasma parameters in the frame of the self-consistent calculation is also analysed. We emphasize in this paper what we call the Hirshman-Sigmar/Shaing model, valid for all collisionality regimes and aspect ratios, and a fitted formulation proposed by Sauter, which has the same range of validity but is faster to compute than the previous one. The advantages or possible limitations of all these different formulations for the bootstrap current estimate are analysed throughout this work. (author)

  15. Self-consistent Non-LTE Model of Infrared Molecular Emissions and Oxygen Dayglows in the Mesosphere and Lower Thermosphere

    Science.gov (United States)

    Feofilov, Artem G.; Yankovsky, Valentine A.; Pesnell, William D.; Kutepov, Alexander A.; Goldberg, Richard A.; Mauilova, Rada O.

    2007-01-01

    We present the new version of the ALI-ARMS (for Accelerated Lambda Iterations for Atmospheric Radiation and Molecular Spectra) model. The model allows simultaneous self-consistent calculating the non-LTE populations of the electronic-vibrational levels of the O3 and O2 photolysis products and vibrational level populations of CO2, N2,O2, O3, H2O, CO and other molecules with detailed accounting for the variety of the electronic-vibrational, vibrational-vibrational and vibrational-translational energy exchange processes. The model was used as the reference one for modeling the O2 dayglows and infrared molecular emissions for self-consistent diagnostics of the multi-channel space observations of MLT in the SABER experiment It also allows reevaluating the thermalization efficiency of the absorbed solar ultraviolet energy and infrared radiative cooling/heating of MLT by detailed accounting of the electronic-vibrational relaxation of excited photolysis products via the complex chain of collisional energy conversion processes down to the vibrational energy of optically active trace gas molecules.

  16. 1ST-ORDER NONADIABATIC COUPLING MATRIX-ELEMENTS FROM MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD RESPONSE THEORY

    DEFF Research Database (Denmark)

    Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.A.

    1992-01-01

    A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response of a ref......A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response...... of a reference MCSCF wave function and the excitation vectors of response theory. Advantages of the method are that the reference state is fully optimized and that the excited states, represented by the excitation vectors, are strictly orthogonal to each other and to the reference state. In a single calculation...... electrons many correlating orbitals are required in the MCSCF reference state calculation to accurately describe the FO-NACME. FO-NACME between various states of H-2, MgH2, and BH are presented. These calculations show that the method is capable of giving quantitatively correct results that converge...

  17. First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations

    International Nuclear Information System (INIS)

    Kutzler, F.W.; Painter, G.S.

    1992-01-01

    A fully self-consistent series of nonlocal (gradient) density-functional calculations has been carried out using the augmented-Gaussian-orbital method to determine the magnitude of gradient corrections to the potential-energy curves of the first-row diatomics, Li 2 through F 2 . Both the Langreth-Mehl-Hu and the Perdew-Wang gradient-density functionals were used in calculations of the binding energy, bond length, and vibrational frequency for each dimer. Comparison with results obtained in the local-spin-density approximation (LSDA) using the Vosko-Wilk-Nusair functional, and with experiment, reveals that bond lengths and vibrational frequencies are rather insensitive to details of the gradient functionals, including self-consistency effects, but the gradient corrections reduce the overbinding commonly observed in the LSDA calculations of first-row diatomics (with the exception of Li 2 , the gradient-functional binding-energy error is only 50--12 % of the LSDA error). The improved binding energies result from a large differential energy lowering, which occurs in open-shell atoms relative to the diatomics. The stabilization of the atom arises from the use of nonspherical charge and spin densities in the gradient-functional calculations. This stabilization is negligibly small in LSDA calculations performed with nonspherical densities

  18. Reference manual for the POISSON/SUPERFISH Group of Codes

    Energy Technology Data Exchange (ETDEWEB)

    1987-01-01

    The POISSON/SUPERFISH Group codes were set up to solve two separate problems: the design of magnets and the design of rf cavities in a two-dimensional geometry. The first stage of either problem is to describe the layout of the magnet or cavity in a way that can be used as input to solve the generalized Poisson equation for magnets or the Helmholtz equations for cavities. The computer codes require that the problems be discretized by replacing the differentials (dx,dy) by finite differences ({delta}X,{delta}Y). Instead of defining the function everywhere in a plane, the function is defined only at a finite number of points on a mesh in the plane.

  19. Toward a Quantitative Understanding of the Electric Field in Thermal Metal Oxidation and a Self-Consistent Wagner Theory.

    Science.gov (United States)

    Cheng, Tian-Le; Wen, You-Hai

    2014-07-03

    The electric field in the growing oxide film is important to the kinetics and mechanism of metal oxidation. However, understanding of the essential characteristics of the electric field during oxidation remains insufficient. A special-case analytical model is presented that provides a unified understanding for the electric field from the viewpoints of kinetics and thermodynamics. More general cases are studied by computer simulations that show similar characteristics in the electric field. In particular, simulations indicate that in many situations, the electrostatic potential drop across the bulk oxide is limited to ∼kBT/e, which means that the total electrostatic potential drop across the oxide film, if on the order of 1 V by rough estimation, should have contributions mostly from the electrified interfaces. Finally, regarding the Gibbs-Duhem relation, the commonly used isobaric assumption for the diffusing species is refuted. The results contained herein also provide a self-consistent understanding of Wagner's oxidation theory.

  20. Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method

    Science.gov (United States)

    Ivanic, Joseph

    2003-11-01

    In order to reduce the number of ineffective configurations in a priori generated configuration spaces, a direct configuration interaction method has been developed which limits the electron occupations of orbital groups making up a total active space. A wave function is specified by first partitioning an active space into an unrestricted number of orbital groups and second by providing limiting values, in the form of minima and maxima, for the electron occupancies of each group. The configuration interaction problem corresponding to all possible determinants satisfying these conditions is solved in a fully direct manner by the use of Slater-Condon expressions in conjunction with single and double replacements. This configuration interaction approach, termed occupation restricted multiple active space-configuration interaction, has also been linked with orbital optimization programs to produce the occupation restricted multiple active space-self consistent field method.

  1. A self-consistent model for the electronic structure of the u-center in alkali-halides

    International Nuclear Information System (INIS)

    Koiller, B.; Brandi, H.S.

    1978-01-01

    A simple one-orbital per site model Hamiltonian for the U center in alkali-halides with rock-salt structure where correlation effects are introduced via an Anderson type Hamiltonian is presented. The Cluster-Bethe lattice method is used to determine the local density of states, yielding both localized and extended states. A one-electron approximation is assumed and the problem is solved self consistently in the Hartree-Fock scheme. The optical excitation energy is in fair agreement with experiment. The present approach is compared with other models previously used to describe this center and the results indicate that is adequately incorporates the relevant features of the system indicating the possibility of its application to other physical situations [pt

  2. Self-consistent tight-binding investigation of chemical trends for native defects in III-V semiconductors

    International Nuclear Information System (INIS)

    Kuehn, W.; Strehlow, R.; Hanke, M.

    1987-01-01

    Using the recently developed charge self-consistent version of the empirical tight-binding method (ETBM) in conjunction with the Koster-Slater scattering-theoretic approach the electronic properties induced by the substitutional native point defects (anion and cation antisite defect, anion and cation vacancy) in the six III-V semiconductors GaP, GaAs, GaSb, InP, InAs, and InSb are investigated. The calculations include the neutral and possible charged states of the defects. Chemical trends in the energetic position of gap states, the orbital composition, and the localization of the defect wave function are discussed and compared with other theoretical and experimental findings. (author)

  3. Optical forces, torques, and force densities calculated at a microscopic level using a self-consistent hydrodynamics method

    Science.gov (United States)

    Ding, Kun; Chan, C. T.

    2018-04-01

    The calculation of optical force density distribution inside a material is challenging at the nanoscale, where quantum and nonlocal effects emerge and macroscopic parameters such as permittivity become ill-defined. We demonstrate that the microscopic optical force density of nanoplasmonic systems can be defined and calculated using the microscopic fields generated using a self-consistent hydrodynamics model that includes quantum, nonlocal, and retardation effects. We demonstrate this technique by calculating the microscopic optical force density distributions and the optical binding force induced by external light on nanoplasmonic dimers. This approach works even in the limit when the nanoparticles are close enough to each other so that electron tunneling occurs, a regime in which classical electromagnetic approach fails completely. We discover that an uneven distribution of optical force density can lead to a light-induced spinning torque acting on individual particles. The hydrodynamics method offers us an accurate and efficient approach to study optomechanical behavior for plasmonic systems at the nanoscale.

  4. Aharonov-Casher effect and quantum transport in graphene based nano rings: A self-consistent Born approximation

    Science.gov (United States)

    Ghaderzadeh, A.; Rahbari, S. H. Ebrahimnazhad; Phirouznia, A.

    2018-03-01

    In this study, Rashba coupling induced Aharonov-Casher effect in a graphene based nano ring is investigated theoretically. The graphene based nano ring is considered as a central device connected to semi-infinite graphene nano ribbons. In the presence of the Rashba spin-orbit interaction, two armchair shaped edge nano ribbons are considered as semi-infinite leads. The non-equilibrium Green's function approach is utilized to obtain the quantum transport characteristics of the system. The relaxation and dephasing mechanisms within the self-consistent Born approximation is scrutinized. The Lopez-Sancho method is also applied to obtain the self-energy of the leads. We unveil that the non-equilibrium current of the system possesses measurable Aharonov-Casher oscillations with respect to the Rashba coupling strength. In addition, we have observed the same oscillations in dilute impurity regimes in which amplitude of the oscillations is shown to be suppressed as a result of the relaxations.

  5. Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

    Science.gov (United States)

    Zhou, Yuzhi; Wang, Han; Liu, Yu; Gao, Xingyu; Song, Haifeng

    2018-03-01

    The Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional theory calculations. However, a question still remains regarding its applicability to the inhomogeneous systems. We develop a modified Kerker preconditioning scheme which captures the long-range screening behavior of inhomogeneous systems and thus improves the SCF convergence. The effectiveness and efficiency is shown by the tests on long-z slabs of metals, insulators, and metal-insulator contacts. For situations without a priori knowledge of the system, we design the a posteriori indicator to monitor if the preconditioner has suppressed charge sloshing during the iterations. Based on the a posteriori indicator, we demonstrate two schemes of the self-adaptive configuration for the SCF iteration.

  6. A self-consistent field study of diblock copolymer/charged particle system morphologies for nanofiltration membranes

    International Nuclear Information System (INIS)

    Zhang, Bo; Ye, Xianggui; Edwards, Brian J.

    2013-01-01

    A combination of self-consistent field theory and density functional theory was used to examine the stable, 3-dimensional equilibrium morphologies formed by diblock copolymers with a tethered nanoparticle attached either between the two blocks or at the end of one of the blocks. Both neutral and interacting particles were examined, with and without favorable/unfavorable energetic potentials between the particles and the block segments. The phase diagrams of the various systems were constructed, allowing the identification of three types of ordered mesophases composed of lamellae, hexagonally packed cylinders, and spheroids. In particular, we examined the conditions under which the mesophases could be generated wherein the tethered particles were primarily located within the interface between the two blocks of the copolymer. Key factors influencing these properties were determined to be the particle position along the diblock chain, the interaction potentials of the blocks and particles, the block copolymer composition, and molecular weight of the copolymer

  7. Influence of self-consistent screening and polarizability contractions on interlayer sliding behavior of hexagonal boron nitride

    Science.gov (United States)

    Gong, Wenbin; Zhang, Wei; Wang, Chengbin; Yao, Yagang; Lu, Weibang

    2017-11-01

    The interlayer sliding behaviors of hexagonal boron nitride (h -BN) were investigated via a density functional theory approach with dispersion interaction included. It was found that the self-consistent screening effect (SCS) and the polarizability contractions had significant influences on London dispersion forces, which are responsible for not only the stacking modes but also for the sliding behaviors of h -BN. In consideration of the ionic characteristics of h -BN, surprisingly, the calculated dispersion force was found to dominate the electrostatic interaction along a minimum-energy sliding pathway and make a pronounced contribution (˜35 %) to the barrier during the constrained sliding. This study demonstrates that the SCS and polarizability contractions play important roles in the sliding behaviors of h -BN and that the long-range dispersion interaction should be carefully treated, even in systems with ionic characteristics.

  8. Possible improvements to the self-consistent-charges density-functional tight-binding method within the second order

    Energy Technology Data Exchange (ETDEWEB)

    Bodrog, Zoltan; Aradi, Balint [Bremen Center for Computational Materials Science, University of Bremen (Germany)

    2012-02-15

    Improving the precision of self-consistent-charges density-functional tight-binding method (SCC-DFTB) without losing its computational efficiency is primarily thought and hoped to be possible, if possible at all, by moving beyond its current two-centre-approximative tight-binding structure and the second-order nature of SCC. In this paper, however, we point out that there may still be possibilities of making it more precise without such an extension. Two improvements within the very second-order SCC are proposed here. First, inclusion of a multipole expansion of interacting atomic charge fluctuations, and second, a semi-empirical refinement of their interaction potential profiles and their self-interaction energies. Besides showing in detail what is to be improved with respect to the current SCC-DFTB realizations, we fully derive the respective new formulas ready to implement. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Initial Self-Consistent 3D Electron-Cloud Simulations of the LHC Beam with the Code WARP+POSINST

    International Nuclear Information System (INIS)

    Vay, J; Furman, M A; Cohen, R H; Friedman, A; Grote, D P

    2005-01-01

    We present initial results for the self-consistent beam-cloud dynamics simulations for a sample LHC beam, using a newly developed set of modeling capability based on a merge [1] of the three-dimensional parallel Particle-In-Cell (PIC) accelerator code WARP [2] and the electron-cloud code POSINST [3]. Although the storage ring model we use as a test bed to contain the beam is much simpler and shorter than the LHC, its lattice elements are realistically modeled, as is the beam and the electron cloud dynamics. The simulated mechanisms for generation and absorption of the electrons at the walls are based on previously validated models available in POSINST [3, 4

  10. Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, gap bowing, and effective masses

    DEFF Research Database (Denmark)

    Svane, Axel; Christensen, Niels Egede; Gorczyca, I.

    2010-01-01

    The electronic band structures of InN, GaN, and a hypothetical ordered InGaN2 compound, all in the wurtzite crystal structure, are calculated using the quasiparticle self-consistent GW approximation. This approach leads to band gaps which are significantly improved compared to gaps calculated...... on the basis of the local approximation to density functional theory, although generally overestimated by 0.2–0.3 eV in comparison with experimental gap values. Details of the electronic energies and the effective masses including their pressure dependence are compared with available experimental information....... The band gap of InGaN2 is considerably smaller than what would be expected by linear interpolation implying a significant band gap bowing in InGaN alloys....

  11. Multiconfiguration time-dependent self-consistent field approximations in the numerical solution of quantum dynamical problems

    International Nuclear Information System (INIS)

    Kotler, Z.; Neria, E.; Nitzan, A.

    1991-01-01

    The use of the time-dependent self-consistent field approximation (TDSCF) in the numerical solution of quantum curve crossing and tunneling dynamical problems is investigated. Particular emphasis is given to multiconfiguration TDSCF (MCTDSCF) approximations, which are shown to perform considerably better with only a small increase in computational effort. We investigate a number of simple models in which a 'system' characterized by two electronic potential surfaces evolves while interacting with a 'bath' mode described by an harmonic oscillator, and compare exact numerical solutions to one- and two-configuration TDSCF approximations. We also introduce and investigate a semiclassical approximation in which the 'bath' mode is described by semiclassical wavepackets (one for each electronic state) and show that for all models investigated this scheme works very well in comparison with the fully quantum MCTDSCF approximation. This provides a potentially very useful method to simulate strongly quantum systems coupled to an essentially classical environment. (orig.)

  12. Self-consistency and sum-rule tests in the Kramers-Kronig analysis of optical data: Applications to aluminum

    International Nuclear Information System (INIS)

    Shiles, E.; Sasaki, T.; Inokuti, M.; Smith, D.Y.

    1980-01-01

    An iterative, self-consistent procedure for the Kramers-Kronig analysis of data from reflectance, ellipsometric, transmission, and electron-energy-loss measurements is presented. This procedure has been developed for practical dispersion analysis since experimentally no single optical function can be readily measured over the entire range of frequencies as required by the Kramers-Kronig relations. The present technique is applied to metallic aluminum as an example. The results are then examined for internal consistency and for systematic errors by various optical sum rules. The present procedure affords a systematic means of preparing a self-consistent set of optical functions provided some optical or energy-loss data are available in all important spectral regions. The analysis of aluminum discloses that currently available data exhibit an excess oscillator strength, apparently in the vicinity of the L edge. A possible explanation is a systematic experimental error in the absorption-coefficient measurements resulting from surface layers: possibly oxides: present in thin-film transmission samples. A revised set of optical functions has been prepared by an ad hoc reduction of the reported absorption coefficient above the L edge by 14%. These revised data lead to a total oscillator strength consistent with the known electron density and are in agreement with dc-conductivity and stopping-power measurements as well as with absorption coefficients inferred from the cross sections of neighboring elements in the periodic table. The optical functions resulting from this study show evidence for both the redistribution of oscillator strength between energy levels and the effects on real transitions of the shielding of conduction electrons by virtual processes in the core states

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

    Science.gov (United States)

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

    2007-01-01

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

  14. A generalized Poisson solver for first-principles device simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bani-Hashemian, Mohammad Hossein; VandeVondele, Joost, E-mail: joost.vandevondele@mat.ethz.ch [Nanoscale Simulations, ETH Zürich, 8093 Zürich (Switzerland); Brück, Sascha; Luisier, Mathieu [Integrated Systems Laboratory, ETH Zürich, 8092 Zürich (Switzerland)

    2016-01-28

    Electronic structure calculations of atomistic systems based on density functional theory involve solving the Poisson equation. In this paper, we present a plane-wave based algorithm for solving the generalized Poisson equation subject to periodic or homogeneous Neumann conditions on the boundaries of the simulation cell and Dirichlet type conditions imposed at arbitrary subdomains. In this way, source, drain, and gate voltages can be imposed across atomistic models of electronic devices. Dirichlet conditions are enforced as constraints in a variational framework giving rise to a saddle point problem. The resulting system of equations is then solved using a stationary iterative method in which the generalized Poisson operator is preconditioned with the standard Laplace operator. The solver can make use of any sufficiently smooth function modelling the dielectric constant, including density dependent dielectric continuum models. For all the boundary conditions, consistent derivatives are available and molecular dynamics simulations can be performed. The convergence behaviour of the scheme is investigated and its capabilities are demonstrated.

  15. Self-Consistent MUSIC: An approach to the localization of true brain interactions from EEG/MEG data.

    Science.gov (United States)

    Shahbazi, Forooz; Ewald, Arne; Nolte, Guido

    2015-05-15

    MUltiple SIgnal Classification (MUSIC) is a standard localization method which is based on the idea of dividing the vector space of the data into two subspaces: signal subspace and noise subspace. The brain, divided into several grid points, is scanned entirely and the grid point with the maximum consistency with the signal subspace is considered as the source location. In one of the MUSIC variants called Recursively Applied and Projected MUSIC (RAP-MUSIC), multiple iterations are proposed in order to decrease the location estimation uncertainties introduced by subspace estimation errors. In this paper, we suggest a new method called Self-Consistent MUSIC (SC-MUSIC) which extends RAP-MUSIC to a self-consistent algorithm. This method, SC-MUSIC, is based on the idea that the presence of several sources has a bias on the localization of each source. This bias can be reduced by projecting out all other sources mutually rather than iteratively. While the new method is applicable in all situations when MUSIC is applicable we will study here the localization of interacting sources using the imaginary part of the cross-spectrum due to the robustness of this measure to the artifacts of volume conduction. For an odd number of sources this matrix is rank deficient similar to covariance matrices of fully correlated sources. In such cases MUSIC and RAP-MUSIC fail completely while the new method accurately localizes all sources. We present results of the method using simulations of odd and even number of interacting sources in the presence of different noise levels. We compare the method with three other source localization methods: RAP-MUSIC, dipole fit and MOCA (combined with minimum norm estimate) through simulations. SC-MUSIC shows substantial improvement in the localization accuracy compared to these methods. We also show results for real MEG data of a single subject in the resting state. Four sources are localized in the sensorimotor area at f=11Hz which is the expected

  16. The self-consistent energy system with an enhanced non-proliferated core concept for global nuclear energy utilization

    International Nuclear Information System (INIS)

    Kawashima, Masatoshi; Arie, Kazuo; Araki, Yoshio; Sato, Mitsuyoshi; Mori, Kenji; Nakayama, Yoshiyuki; Nakazono, Ryuichi; Kuroda, Yuji; Ishiguma, Kazuo; Fujii-e, Yoichi

    2008-01-01

    A sustainable nuclear energy system was developed based on the concept of Self-Consistent Nuclear Energy System (SCNES). Our study that trans-uranium (TRU) metallic fuel fast reactor cycle coupled with recycling of five long-lived fission products (LLFP) as well as actinides is the most promising system for the sustainable nuclear utilization. Efficient utilization of uranium-238 through the SCNES concept opens the doors to prolong the lifetime of nuclear energy systems towards several tens of thousand years. Recent evolution of the concept revealed compatibility of fuel sustainability, minor actinide (MA) minimization and non-proliferation aspects for peaceful use of nuclear energy systems through the discussion. As for those TRU compositions stabilized under fast neutron spectra, plutonium isotope fractions are remained in the range of reactor grade classification with high fraction of Pu240 isotope. Recent evolution of the SCNES concept has revealed that TRU recycling can cope with enhancing non-proliferation efforts in peaceful use with the 'no-blanket and multi-zoning core' concept. Therefore, the realization of SCNES is most important. In addition, along the process to the goals, a three-step approach is proposed to solve concurrent problems raised in the LWR systems. We discussed possible roles and contribution to the near future demand along worldwide expansion of LWR capacities by applying the 1st generation SCNES. MA fractions in TRU are more than 10% from LWR discharged fuels and even higher up to 20% in fuels from long interim storages. TRU recycling in the 1st generation SCNES system can reduce the MA fractions down to 4-5% in a few decades. This capability significantly releases 'MA' pressures in down-stream of LWR systems. Current efforts for enhancing capabilities for energy generation by LWR systems are efficient against the global warming crisis. In parallel to those movements, early realization of the SCNES concept can be the most viable decision

  17. Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random–phase approximation

    Directory of Open Access Journals (Sweden)

    D. Gambacurta

    2018-02-01

    Full Text Available The second random–phase–approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random–phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

  18. Spectropolarimetric forward modelling of the lines of the Lyman-series using a self-consistent, global, solar coronal model

    Science.gov (United States)

    Khan, A.; Belluzzi, L.; Landi Degl'Innocenti, E.; Fineschi, S.; Romoli, M.

    2011-05-01

    Context. The presence and importance of the coronal magnetic field is illustrated by a wide range of phenomena, such as the abnormally high temperatures of the coronal plasma, the existence of a slow and fast solar wind, the triggering of explosive events such as flares and CMEs. Aims: We investigate the possibility of using the Hanle effect to diagnose the coronal magnetic field by analysing its influence on the linear polarisation, i.e. the rotation of the plane of polarisation and depolarisation. Methods: We analyse the polarisation characteristics of the first three lines of the hydrogen Lyman-series using an axisymmetric, self-consistent, minimum-corona MHD model with relatively low values of the magnetic field (a few Gauss). Results: We find that the Hanle effect in the above-mentioned lines indeed seems to be a valuable tool for analysing the coronal magnetic field. However, great care must be taken when analysing the spectropolarimetry of the Lα line, given that a non-radial solar wind and active regions on the solar disk can mimic the effects of the magnetic field, and, in some cases, even mask them. Similar drawbacks are not found for the Lβ and Lγ lines because they are more sensitive to the magnetic field. We also briefly consider the instrumental requirements needed to perform polarimetric observations for diagnosing the coronal magnetic fields. Conclusions: The combined analysis of the three aforementioned lines could provide an important step towards better constrainting the value of solar coronal magnetic fields.

  19. Dancing to CHANGA: a self-consistent prediction for close SMBH pair formation time-scales following galaxy mergers

    Science.gov (United States)

    Tremmel, M.; Governato, F.; Volonteri, M.; Quinn, T. R.; Pontzen, A.

    2018-04-01

    We present the first self-consistent prediction for the distribution of formation time-scales for close supermassive black hole (SMBH) pairs following galaxy mergers. Using ROMULUS25, the first large-scale cosmological simulation to accurately track the orbital evolution of SMBHs within their host galaxies down to sub-kpc scales, we predict an average formation rate density of close SMBH pairs of 0.013 cMpc-3 Gyr-1. We find that it is relatively rare for galaxy mergers to result in the formation of close SMBH pairs with sub-kpc separation and those that do form are often the result of Gyr of orbital evolution following the galaxy merger. The likelihood and time-scale to form a close SMBH pair depends strongly on the mass ratio of the merging galaxies, as well as the presence of dense stellar cores. Low stellar mass ratio mergers with galaxies that lack a dense stellar core are more likely to become tidally disrupted and deposit their SMBH at large radii without any stellar core to aid in their orbital decay, resulting in a population of long-lived `wandering' SMBHs. Conversely, SMBHs in galaxies that remain embedded within a stellar core form close pairs in much shorter time-scales on average. This time-scale is a crucial, though often ignored or very simplified, ingredient to models predicting SMBH mergers rates and the connection between SMBH and star formation activity.

  20. A study of self-consistent Hartree-Fock plus Bardeen-Cooper-Schrieffer calculations with finite-range interactions

    Science.gov (United States)

    Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.

    2014-02-01

    In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.

  1. Study of self-consistent particle flows in a plasma blob with particle-in-cell simulations

    Energy Technology Data Exchange (ETDEWEB)

    Hasegawa, Hiroki, E-mail: hasegawa.hiroki@nifs.ac.jp; Ishiguro, Seiji [Department of Helical Plasma Research, National Institute for Fusion Science, Toki 509-5292 (Japan); Department of Fusion Science, SOKENDAI (The Graduate University for Advanced Studies), Toki 509-5292 (Japan)

    2015-10-15

    The self-consistent particle flows in a filamentary coherent structure along the magnetic field line in scrape-off layer (SOL) plasma (plasma blob) have been investigated by means of a three-dimensional electrostatic particle-in-cell simulation code. The presence of the spiral current system composed of the diamagnetic and parallel currents in a blob is confirmed by the particle simulation without any assumed sheath boundary models. Furthermore, the observation of the electron and ion parallel velocity distributions in a blob shows that those distributions are far from Maxwellian due to modification with the sheath formation and that the electron temperature on the higher potential side in a blob is higher than that on the lower potential side. Also, it is found that the ions on the higher potential side are accelerated more intensively along the magnetic field line than those on the lower potential side near the edge. This study indicates that particle simulations are able to provide an exact current closure to analysis of blob dynamics and will bring more accurate prediction of plasma transport in the SOL without any empirical assumptions.

  2. Self-consistent 3J coupling analysis for the joint calibration of Karplus coefficients and evaluation of torsion angles

    International Nuclear Information System (INIS)

    Schmidt, Juergen M.; Bluemel, Markus; Loehr, Frank; Rueterjans, Heinz

    1999-01-01

    The concept of self-consistent J coupling evaluation exploits redundant structure information inherent in large sets of 3J coupling constants. Application to the protein Desulfovibrio vulgaris flavodoxin demonstrates the simultaneous refinement of torsion-angle values and related Karplus coefficients. The experimental basis includes quantitative coupling constants related to the polypeptide backbone φ torsion originating from a variety of heteronuclear 2D and 3D NMR correlation experiments, totalling 124 3J(HN,Hα), 129 3J(HN,C'), 121 3J(HN,Cβ), 128 3J(C'i-1,Hαi), 121 3J(C'i-1,C'i), and 122 3J(C'i-1,Cβi). Without prior knowledge from either X-ray crystallography or NMR data, such as NOE distance constraints, accurate φ dihedral angles are specified for 122 non-glycine and non-proline residues out of a total of 147 amino acids. Different models of molecular internal mobility are considered. The Karplus coefficients obtained are applicable to the conformational analysis of φ torsions in other polypeptides

  3. Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer

    Directory of Open Access Journals (Sweden)

    Ying Jiang

    2017-02-01

    Full Text Available This paper presents a theoretical formalism for describing systems of semiflexible polymers, which can have density variations due to finite compressibility and exhibit an isotropic-nematic transition. The molecular architecture of the semiflexible polymers is described by a continuum wormlike-chain model. The non-bonded interactions are described through a functional of two collective variables, the local density and local segmental orientation tensor. In particular, the functional depends quadratically on local density-variations and includes a Maier–Saupe-type term to deal with the orientational ordering. The specified density-dependence stems from a free energy expansion, where the free energy of an isotropic and homogeneous homopolymer melt at some fixed density serves as a reference state. Using this framework, a self-consistent field theory is developed, which produces a Helmholtz free energy that can be used for the calculation of the thermodynamics of the system. The thermodynamic properties are analysed as functions of the compressibility of the model, for values of the compressibility realizable in mesoscopic simulations with soft interactions and in actual polymeric materials.

  4. Evolution of helium stars: a self-consistent determination of the boundary of a helium burning convective core

    International Nuclear Information System (INIS)

    Savonije, G.J.; Takens, R.J.

    1976-01-01

    A generalization of the Henyey-scheme is given that introduces the mass of the convective core and the density at the outer edge of the convective core boundary as unknowns which have to be solved simultaneously with the other unknowns. As a result, this boundary is determined in a physically self-consistent way for expanding as well as contracting cores, i.e. during the Henyey iterative cycle; its position becomes consistent with the overall physical structure of the star, including the run of the chemical abundances throughout the star. Using this scheme, the evolution of helium stars was followed up to carbon ignition for a number of stellar masses. As compared with some earlier investigations, the calculations show a rather large increase in mass of the convective cores during core helium burning. Evolutionary calculations for a 2M(sun) helium star show that the critical mass for which a helium star ignites carbon non-degenerately lies near 2M(sun). (orig.) [de

  5. Self-consistent QM/MM methodologies for structural refinement of photosystem II and other macromolecules of biological interest

    Energy Technology Data Exchange (ETDEWEB)

    Batista, Enrique R [Los Alamos National Laboratory; Sproviero, Eduardo M [YALE UNIV; Newcomer, Michael [YALE UNIV; Gascon, Jose A [YALE UNIV; Batista, Victor S [YALE UNIV

    2008-01-01

    The combination of quantum mechanics and molecular mechanics (QM/MM) is one of the most promising approaches to study the structure, function, and properties of proteins and nucleic acids. However, there some instances in which the limitations of either the MM (lack of a proper electronic description) or QM (limited to a few number of atoms) methods prevent a proper description of the system. To address this issue, we review here our approach to fine-tune the structure of biological systems using post-QM/MM refinements. These protocols are based on spectroscopy data, and/or partitioning of the system to extend the QM description to a larger region of a protein. We illustrate these methodologies through applications to several biomolecules, which were pre-optimized at the QM/MM level and then further refined using postQM/MM refinement methodologies: mod(QM/MM), which refines the atomic charges of the residues included in the MM region accounting for polarization effects; mod(QM/MM)-opt that partition the MM region in smaller parts and optimizes each part in an iterative. self-consistent way, and the Polarized-Extended X-Ray Absorption Fine Structure (P-EXAFS) fitting procedure, which fine-tune the atomic coordinates to reproduce experimental polarized EXAFS spectra. The first two techniques were applied to the guanine quadruplex. while the P-EXAFS refinement was applied to the oxygen evolving complex of photosystem II.

  6. 0νββ-decay nuclear matrix elements with self-consistent short-range correlations

    International Nuclear Information System (INIS)

    Simkovic, Fedor; Faessler, Amand; Muether, Herbert; Rodin, Vadim; Stauf, Markus

    2009-01-01

    A self-consistent calculation of nuclear matrix elements of the neutrinoless double-beta decays (0νββ) of 76 Ge, 82 Se, 96 Zr, 100 Mo, 116 Cd, 128 Te, 130 Te, and 136 Xe is presented in the framework of the renormalized quasiparticle random phase approximation (RQRPA) and the standard QRPA. The pairing and residual interactions as well as the two-nucleon short-range correlations are for the first time derived from the same modern realistic nucleon-nucleon potentials, namely, from the charge-dependent Bonn potential (CD-Bonn) and the Argonne V18 potential. In a comparison with the traditional approach of using the Miller-Spencer Jastrow correlations, matrix elements for the 0νββ decay are obtained that are larger in magnitude. We analyze the differences among various two-nucleon correlations including those of the unitary correlation operator method (UCOM) and quantify the uncertainties in the calculated 0νββ-decay matrix elements.

  7. Self-consistent field theoretic simulations of amphiphilic triblock copolymer solutions: Polymer concentration and chain length effects

    Directory of Open Access Journals (Sweden)

    X.-G. Han

    2014-06-01

    Full Text Available Using the self-consistent field lattice model, polymer concentration φP and chain length N (keeping the length ratio of hydrophobic to hydrophilic blocks constant the effects on temperature-dependent behavior of micelles are studied, in amphiphilic symmetric ABA triblock copolymer solutions. When chain length is increased, at fixed φP, micelles occur at higher temperature. The variations of average volume fraction of stickers φcos and the lattice site numbers Ncols at the micellar cores with temperature are dependent on N and φP, which demonstrates that the aggregation of micelles depends on N and φP. Moreover, when φP is increased, firstly a peak appears on the curve of specific heat CV for unimer-micelle transition, and then in addition a primary peak, the secondary peak, which results from the remicellization, is observed on the curve of CV. For a long chain, in intermediate and high concentration regimes, the shape of specific heat peak markedly changes, and the peak tends to be a more broad peak. Finally, the aggregation behavior of micelles is explained by the aggregation way of amphiphilic triblock copolymer. The obtained results are helpful in understanding the micellar aggregation process.

  8. Self-consistent modelling of lattice strains during the in-situ tensile loading of twinning induced plasticity steel

    International Nuclear Information System (INIS)

    Saleh, Ahmed A.; Pereloma, Elena V.; Clausen, Bjørn; Brown, Donald W.; Tomé, Carlos N.; Gazder, Azdiar A.

    2014-01-01

    The evolution of lattice strains in a fully recrystallised Fe–24Mn–3Al–2Si–1Ni–0.06C TWinning Induced Plasticity (TWIP) steel subjected to uniaxial tensile loading up to a true strain of ∼35% was investigated via in-situ neutron diffraction. Typical of fcc elastic and plastic anisotropy, the {111} and {200} grain families record the lowest and highest lattice strains, respectively. Using modelling cases with and without latent hardening, the recently extended Elasto-Plastic Self-Consistent model successfully predicted the macroscopic stress–strain response, the evolution of lattice strains and the development of crystallographic texture. Compared to the isotropic hardening case, latent hardening did not have a significant effect on lattice strains and returned a relatively faster development of a stronger 〈111〉 and a weaker 〈100〉 double fibre parallel to the tensile axis. Close correspondence between the experimental lattice strains and those predicted using particular orientations embedded within a random aggregate was obtained. The result suggests that the exact orientations of the surrounding aggregate have a weak influence on the lattice strain evolution

  9. Characterization of paint layers by simultaneous self-consistent fitting of RBS/PIXE spectra using simulated annealing

    International Nuclear Information System (INIS)

    Beck, L.; Jeynes, C.; Barradas, N.P.

    2008-01-01

    Particle induced X-ray emission (PIXE) is now routinely used for analyzing paint layers. Various setups have been developed to investigate the elemental composition of samples or wood/canvas paintings. However, the characterisation of paint layers is difficult due to their layered structure and due to the presence of organic binders. Also, standard PIXE codes do not support the quantitation of depth profiles in the general case. Elastic backscattering (both Rutherford and non-Rutherford) is usually used in ion beam analysis to determine depth profiles. However, traditional data processing using iteration between standard PIXE codes and particle scattering simulation codes is very time consuming and does not always give satisfactory results. Using two PIXE detectors and one particle detector recording simultaneously in an external beam geometry, we have applied a global minimisation code to all three spectra to solve these depth profiles self-consistently. This data treatment was applied to various different cases of paint layers and we demonstrate that the structures can be solved unambiguously, assuming that roughness effects do not introduce ambiguity

  10. Geometry and magnetic structure variation in manganese-oxide clusters determined by a self-consistent, LCAO method

    Science.gov (United States)

    Williams, Kristen; Hooper, Joseph

    2013-03-01

    Ab initio simulations are used to study the variation in geometry and magnetic structure in MnxOy (x = 3,4; y = 1,2) clusters. The groundstate wavefunctions for clusters with different magnetic coupling (ferromagnetic, ferrimagnetic and antiferromagnetic) are modeled with linear combinations of atomic orbitals (LCAOs). Self-consistent energies for different spin isomers are calculated by constraining the magnetic moments of Mn atoms constituting each basis AO. The ferrimagnetic and antiferromagnetic ground-state structures of MnxOy are 0.16-1.20 eV lower in energy than their ferromagnetic isomers. The presence of oxygen thus stabilizes low-spin isomers relative to the preferred high-spin ordering of bare Mn3 and Mn4. Each cluster has a preferred overall magnetic moment, and no evidence is seen of competing states with different spin multiplicities. However, non-degenerate isomags (clusters that possess the same spin multiplicity but different arrangements of local moments) do contribute to peak broadening observed in negative-ion photoelectron spectra. Proper accounting for all possible isomags is shown to be critical for accurate comparison with experimental spectra. Research was conducted at Naval Surface Warfare Center, Indian Head, MD and supported by the ONR NREIP program.

  11. Development of a Self-Consistent Model of Plutonium Sorption: Quantification of Sorption Enthalpy and Ligand-Promoted Dissolution

    Energy Technology Data Exchange (ETDEWEB)

    Powell, Brian [Clemson Univ., SC (United States); Kaplan, Daniel I [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Arai, Yuji [Univ. of Illinois, Urbana-Champaign, IL (United States); Becker, Udo [Univ. of Michigan, Ann Arbor, MI (United States); Ewing, Rod [Stanford Univ., CA (United States)

    2016-12-29

    This university lead SBR project is a collaboration lead by Dr. Brian Powell (Clemson University) with co-principal investigators Dan Kaplan (Savannah River National Laboratory), Yuji Arai (presently at the University of Illinois), Udo Becker (U of Michigan) and Rod Ewing (presently at Stanford University). Hypothesis: The underlying hypothesis of this work is that strong interactions of plutonium with mineral surfaces are due to formation of inner sphere complexes with a limited number of high-energy surface sites, which results in sorption hysteresis where Pu(IV) is the predominant sorbed oxidation state. The energetic favorability of the Pu(IV) surface complex is strongly influenced by positive sorption entropies, which are mechanistically driven by displacement of solvating water molecules from the actinide and mineral surface during sorption. Objectives: The overarching objective of this work is to examine Pu(IV) and Pu(V) sorption to pure metal (oxyhydr)oxide minerals and sediments using variable temperature batch sorption, X-ray absorption spectroscopy, electron microscopy, and quantum-mechanical and empirical-potential calculations. The data will be compiled into a self-consistent surface complexation model. The novelty of this effort lies largely in the manner the information from these measurements and calculations will be combined into a model that will be used to evaluate the thermodynamics of plutonium sorption reactions as well as predict sorption of plutonium to sediments from DOE sites using a component additivity approach.

  12. Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems

    Science.gov (United States)

    Leveque, Camille; Madsen, Lars Bojer

    2017-04-01

    We have developed an ab-initio time-dependent wavefunction based theory for the description of many-body systems of bosons. The theory is based on a configurational interaction Ansatz for the many-body wavefunction with time-dependent self-consistent-field orbitals. The active space of the orbital excitations is subject to restrictions to be specified based on the physical situation at hand. The restrictions on the active space allow the theory to be evaluated under conditions where other wavefunction based methods, due to exponential scaling in the numerical efforts, cannot. The restrictions also allow us to clearly identify the excitations that are important for an accurate description, significantly beyond the mean-field approach. We first apply this theory to compute the ground-state energy of tens of trapped bosons, and second to simulate the dynamics following an instantaneous quenching of a non-contact interaction. The method provides accurate results and its computational cost is largely reduced compared with other wavefunction based many-body methods thanks to the restriction of the active orbital space. The important excitations are clearly identified and the method provides a new way to gain insight in correlation effects. This work was supported by the ERC-StG (Project No. 277767-TDMET) and the VKR center of excellence, QUSCOPE.

  13. Self consistent propagation of hyperons and antikaons in nuclear matter based on relativistic chiral SU(3) dynamics

    International Nuclear Information System (INIS)

    Lutz, M.F.M.; Korpa, C.L.

    2001-05-01

    We evaluate the antikaon spectral density in isospin symmetric nuclear matter. The in-medium antikaon-nucleon scattering process and the antikaon propagation is treated in a self consistent and relativistic manner where a maximally scheme-independent formulation is derived by performing a partial density resummation in terms of the free-space antikaon-nucleon scattering amplitudes. The latter amplitudes are taken from a relativistic and chiral coupled-channel SU(3) approach which includes s-, p- and d-waves systematically. Particular care is taken on the proper evaluation of the in-medium mixing of the partial waves. Our analysis establishes a rich structure of the antikaon spectral function with considerable strength at small energies. At nuclear saturation density we predict attractive mass shifts for the Λ(1405), Σ(1385) and Λ(1520) of about 130 MeV, 60 MeV and 100 MeV respectively. The hyperon states are found to exhibit at the same time an increased decay width of about 150 MeV for the s-wave Λ(1405), 70 MeV for the p-wave Σ(1385) and 100 MeV for the d-wave Λ(1520) resonance. (orig.)

  14. Electronic structure of PrBa2Cu3O7 within LSDA+U: Different self-consistent solutions

    Directory of Open Access Journals (Sweden)

    M R Mohammadizadeh

    2009-08-01

    Full Text Available  Based on the density functional theory and using the full-potential linearized augmented-plane-waves method the electronic structure of PrBa2Cu3O7 (Pr123 system was calculated. The rotationally invariant local spin density approximation plus Hubbard parameter U was employed for Pr(4f orbitals. One self-consistent solution more stable than the previous solution, which has been proposed by Liechtenstein and Mazin (LM, was found. In contrast to the LM solution, it can explain the results of the 17O NMR spectroscopy study of nonsuperconducting Pr123 samples. This new solution favors the suggestion that the pure Pr123 samples should be intrinsically superconductor and metal similar to the other RBa2Cu3O7 (R=Y or a rare earth element samples. The imperfections cause the superconducting holes are transferred to the nonsuperconducting hole states around the high-symmetry (π/a, π/b, kz line in the Brillouin zone and so, superconductivity is suppressed in the conventional samples. It predicts that the superconducting 2pσ holes in the O2 sites of nonsuperconducting Pr123 samples should be depleted and the ones in the O3 sites should be almost unchanged .

  15. An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

    Science.gov (United States)

    Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa

    2015-11-01

    We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.

  16. Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random-phase approximation

    Science.gov (United States)

    Gambacurta, D.; Grasso, M.; Vasseur, O.

    2018-02-01

    The second random-phase-approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random-phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

  17. Parasites et parasitoses des poissons

    OpenAIRE

    De Kinkelin, Pierre; Morand, Marc; Hedrick, Ronald; Michel, Christian

    2014-01-01

    Cet ouvrage, richement illustré, offre un panorama représentatif des agents parasitaires rencontrés chez les poissons. S'appuyant sur les nouvelles conceptions de la classification phylogénétique, il met l'accent sur les propriétés biologiques, l'épidémiologie et les conséquences cliniques des groupes d'organismes en cause, à la lumière des avancées cognitives permises par les nouveaux outils de la biologie. Il est destiné à un large public, allant du monde de l'aquaculture à ceux de la santé...

  18. Dualizing the Poisson summation formula.

    Science.gov (United States)

    Duffin, R J; Weinberger, H F

    1991-01-01

    If f(x) and g(x) are a Fourier cosine transform pair, then the Poisson summation formula can be written as 2sumfrominfinityn = 1g(n) + g(0) = 2sumfrominfinityn = 1f(n) + f(0). The concepts of linear transformation theory lead to the following dual of this classical relation. Let phi(x) and gamma(x) = phi(1/x)/x have absolutely convergent integrals over the positive real line. Let F(x) = sumfrominfinityn = 1phi(n/x)/x - integralinfinity0phi(t)dt and G(x) = sumfrominfinityn = 1gamma (n/x)/x - integralinfinity0 gamma(t)dt. Then F(x) and G(x) are a Fourier cosine transform pair. We term F(x) the "discrepancy" of phi because it is the error in estimating the integral phi of by its Riemann sum with the constant mesh spacing 1/x. PMID:11607208

  19. Singular reduction of Nambu-Poisson manifolds

    Science.gov (United States)

    Das, Apurba

    The version of Marsden-Ratiu Poisson reduction theorem for Nambu-Poisson manifolds by a regular foliation have been studied by Ibáñez et al. In this paper, we show that this reduction procedure can be extended to the singular case. Under a suitable notion of Hamiltonian flow on the reduced space, we show that a set of Hamiltonians on a Nambu-Poisson manifold can also be reduced.

  20. Stochastic Averaging of Strongly Nonlinear Oscillators under Poisson White Noise Excitation

    Science.gov (United States)

    Zeng, Y.; Zhu, W. Q.

    A stochastic averaging method for single-degree-of-freedom (SDOF) strongly nonlinear oscillators under Poisson white noise excitation is proposed by using the so-called generalized harmonic functions. The stationary averaged generalized Fokker-Planck-Kolmogorov (GFPK) equation is solved by using the classical perturbation method. Then the procedure is applied to estimate the stationary probability density of response of a Duffing-van der Pol oscillator under Poisson white noise excitation. Theoretical results agree well with Monte Carlo simulations.