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)
Self-consistent approximations beyond the CPA: Part II
International Nuclear Information System (INIS)
Kaplan, T.; Gray, L.J.
1982-01-01
This paper concentrates on a self-consistent approximation for random alloys developed by Kaplan, Leath, Gray, and Diehl. The construction of the augmented space formalism for a binary alloy is sketched, and the notation to be used derived. Using the operator methods of the augmented space, the self-consistent approximation is derived for the average Green's function, and for evaluating the self-energy, taking into account the scattering by clusters of excitations. The particular cluster approximation desired is derived by treating the scattering by the excitations with S /SUB T/ exactly. Fourier transforms on the disorder-space clustersite labels solve the self-consistent set of equations. Expansion to short range order in the alloy is also discussed. A method to reduce the problem to a computationally tractable form is described
Correlations and self-consistency in pion scattering. II
International Nuclear Information System (INIS)
Johnson, M.B.; Keister, B.D.
1978-01-01
In an attempt to overcome certain difficulties of summing higher order processes in pion multiple scattering theories, a new, systematic expansion for the interaction of a pion in nuclear matter is derived within the context of the Foldy-Walecka theory, incorporating nucleon-nucleon correlations and an idea of self-consistency. The first two orders in the expansion are evaluated as a function of the nonlocality range; the expansion appears to be rapidly converging, in contrast to expansion schemes previously examined. (Auth.)
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
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.)
International Nuclear Information System (INIS)
Mathews, William G.; Guo Fulai
2010-01-01
In Cygnus A and other classical FR II double radio sources, powerful opposing jets from the cores of halo-centered galaxies drive out into the surrounding cluster gas, forming hotspots of shocked and compressed cluster gas at the jet extremities. The moving hotspots are sandwiched between two shocks. An inner-facing shock receives momentum and cosmic rays from the jet and creates additional cosmic rays that form a radio lobe elongated along the jet axis. An outer-facing bow shock moves directly into the undisturbed group or cluster gas, creating a cocoon of shocked gas enclosing the radio lobe. We describe computations that follow the self-consistent dynamical evolution of the shocked cluster gas and the relativistic synchrotron-emitting gas inside the lobes. Relativistic and non-relativistic components exchange momentum by interacting with small magnetic fields having dynamically negligible energy densities. The evolution of Cygnus A is governed almost entirely by cosmic ray energy flowing from the hotspots. Mass flowing into hotspots from the jets is assumed to be small, greatly reducing the mass of gas flowing back along the jet, common in previous calculations, that would disrupt the spatial segregation of synchrotron-loss ages observed inside FR II radio lobes. We compute the evolution of the cocoon when the velocity and cosmic ray luminosity of the hotspots are constant and when they vary with time. If cosmic rays mix with cluster gas in hotspots before flowing into the radio lobe, the thermal gas is heated to mildly relativistic temperatures, producing an unobserved pressure inside the lobe.
International Nuclear Information System (INIS)
Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.
2015-01-01
This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performing microcanonical excited state molecular dynamics with p-nitroaniline
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
Hybrid functional pseudopotentials
Yang, Jing; Tan, Liang Z.; Rappe, Andrew M.
2018-02-01
The consistency between the exchange-correlation functional used in pseudopotential construction and in the actual density functional theory calculation is essential for the accurate prediction of fundamental properties of materials. However, routine hybrid density functional calculations at present still rely on generalized gradient approximation pseudopotentials due to the lack of hybrid functional pseudopotentials. Here, we present a scheme for generating hybrid functional pseudopotentials, and we analyze the importance of pseudopotential density functional consistency for hybrid functionals. For the PBE0 hybrid functional, we benchmark our pseudopotentials for structural parameters and fundamental electronic gaps of the Gaussian-2 (G2) molecular dataset and some simple solids. Our results show that using our PBE0 pseudopotentials in PBE0 calculations improves agreement with respect to all-electron calculations.
Ab initio pseudopotential theory
International Nuclear Information System (INIS)
Yin, M.T.; Cohen, M.L.
1982-01-01
The ab initio norm-conserving pseudopotential is generated from a reference atomic configuration in which the pseudoatomic eigenvalues and wave functions outside the core region agree with the corresponding ab initio all-electron results within the density-functional formalism. This paper explains why such pseudopotentials accurately reproduce the all-electron results in both atoms and in multiatomic systems. In particular, a theorem is derived to demonstrate the energy- and perturbation-independent properties of ab initio pseudopotentials
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
Wavelets in self-consistent electronic structure calculations
International Nuclear Information System (INIS)
Wei, S.; Chou, M.Y.
1996-01-01
We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H 2 and O 2 , using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. copyright 1996 The American Physical Society
International Nuclear Information System (INIS)
Nishiyama, Seiya; Providencia, Joao da; Komatsu, Takao
2007-01-01
To go beyond perturbative method in terms of variables of collective motion, using infinite-dimensional fermions, we have aimed to construct the self-consistent-field (SCF) theory, i.e., time dependent Hartree-Fock theory on associative affine Kac-Moody algebras along the soliton theory. In this paper, toward such an ultimate goal we will reconstruct a theoretical frame for a υ (external parameter)-dependent SCF method to describe more precisely the dynamics on the infinite-dimensional fermion Fock space. An infinite-dimensional fermion operator is introduced through Laurent expansion of finite-dimensional fermion operators with respect to degrees of freedom of the fermions related to a υ-dependent and a Υ-periodic potential. As an illustration, we derive explicit expressions for the Laurent coefficients of soliton solutions for sl n and for su n on infinite-dimensional Grassmannian. The associative affine Kac-Moody algebras play a crucial role to determine the dynamics on the infinite-dimensional fermion Fock space
Xα method with pseudopotentials
International Nuclear Information System (INIS)
Szasz, L.
1980-01-01
The Xα method for an atom or molecule is transformed into an all-electron pseudopotential formalism. The equations of the Xα method are exactly transformed into pseudo-orbital equations and the resulting pseudopotentials are replaced by simple density-dependent potentials derived from Thomas-Fermi model. It is shown that the new formalism satisfies the virial theorem. As the first application it is shown that the model explains the shell-structure of atoms by the property that the pseudo-orbitals for the (ns), (np), (nd) etc. electrons are, in a very good approximation, the solutions of the same equation and have their maxima at the same point thereby creating the peaks in the radial density characterizing the shell structure. (orig.)
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
Self-consistent areas law in QCD
International Nuclear Information System (INIS)
Makeenko, Yu.M.; Migdal, A.A.
1980-01-01
The problem of obtaining the self-consistent areas law in quantum chromodynamics (QCD) is considered from the point of view of the quark confinement. The exact equation for the loop average in multicolor QCD is reduced to a bootstrap form. Its iterations yield new manifestly gauge invariant perturbation theory in the loop space, reproducing asymptotic freedom. For large loops, the areas law apprears to be a self-consistent solution
Self-consistent asset pricing models
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
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)
Self-consistent field with pseudowavefunctions
International Nuclear Information System (INIS)
Szasz, L.
1976-01-01
A computational method is given in which the energy of an atom is computed by using pseudowavefunctions only. The method centers on a model energy expression E/sub M/ which is similar to the Hartree--Fock energy expression, but contains only pseudowavefunctions. A theorem is proved according to which the Hartree--Fock orbitals can be transformed by a linear transformation into a set of uniquely defined pseudowavefunctions which have the property that, when substituted into E/sub M/, this quantity will closely approximate the Hartree--Fock energy E/sub F/. The new method is then formulated by identifying the total energy of an atom with the minimum of E/sub M/. Application of the energy minimum principle leads to a set of equations for the pseudowavefunctions which are similar to but simpler than the Hartree--Fock equations. These equations contain pseudopotentials for which explicit expressions are derived. The possibility of replacing these pseudopotentials by simpler model potentials is discussed, and the criteria for the selection of the model potential are outlined
Self-consistency in Capital Markets
Benbrahim, Hamid
2013-03-01
Capital Markets are considered, at least in theory, information engines whereby traders contribute to price formation with their diverse perspectives. Regardless whether one believes in efficient market theory on not, actions by individual traders influence prices of securities, which in turn influence actions by other traders. This influence is exerted through a number of mechanisms including portfolio balancing, margin maintenance, trend following, and sentiment. As a result market behaviors emerge from a number of mechanisms ranging from self-consistency due to wisdom of the crowds and self-fulfilling prophecies, to more chaotic behavior resulting from dynamics similar to the three body system, namely the interplay between equities, options, and futures. This talk will address questions and findings regarding the search for self-consistency in capital markets.
Pseudopotential theory of atoms and molecules
International Nuclear Information System (INIS)
Szasz, L.
1985-01-01
This book reviews the pseudopotential theory of atoms and molecules. It refers to the quantum mechanical technique in which the Pauli exclusion principle is replaced by operators and potential functions, jointly called pseudopotentials. The book describes the development of the theory up to the state-of-the-art techniques. It discusses exact pseudopotentials for one-valence electron systems, density-dependent pseudopotentials for one-valence electron systems, and model pseudopotentials for one-valence electron systems
Self-consistent gravitational self-force
International Nuclear Information System (INIS)
Pound, Adam
2010-01-01
I review the problem of motion for small bodies in general relativity, with an emphasis on developing a self-consistent treatment of the gravitational self-force. An analysis of the various derivations extant in the literature leads me to formulate an asymptotic expansion in which the metric is expanded while a representative worldline is held fixed. I discuss the utility of this expansion for both exact point particles and asymptotically small bodies, contrasting it with a regular expansion in which both the metric and the worldline are expanded. Based on these preliminary analyses, I present a general method of deriving self-consistent equations of motion for arbitrarily structured (sufficiently compact) small bodies. My method utilizes two expansions: an inner expansion that keeps the size of the body fixed, and an outer expansion that lets the body shrink while holding its worldline fixed. By imposing the Lorenz gauge, I express the global solution to the Einstein equation in the outer expansion in terms of an integral over a worldtube of small radius surrounding the body. Appropriate boundary data on the tube are determined from a local-in-space expansion in a buffer region where both the inner and outer expansions are valid. This buffer-region expansion also results in an expression for the self-force in terms of irreducible pieces of the metric perturbation on the worldline. Based on the global solution, these pieces of the perturbation can be written in terms of a tail integral over the body's past history. This approach can be applied at any order to obtain a self-consistent approximation that is valid on long time scales, both near and far from the small body. I conclude by discussing possible extensions of my method and comparing it to alternative approaches.
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
Self-consistent modelling of ICRH
International Nuclear Information System (INIS)
Hellsten, T.; Hedin, J.; Johnson, T.; Laxaaback, M.; Tennfors, E.
2001-01-01
The performance of ICRH is often sensitive to the shape of the high energy part of the distribution functions of the resonating species. This requires self-consistent calculations of the distribution functions and the wave-field. In addition to the wave-particle interactions and Coulomb collisions the effects of the finite orbit width and the RF-induced spatial transport are found to be important. The inward drift dominates in general even for a symmetric toroidal wave spectrum in the centre of the plasma. An inward drift does not necessarily produce a more peaked heating profile. On the contrary, for low concentrations of hydrogen minority in deuterium plasmas it can even give rise to broader profiles. (author)
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
Self-consistent velocity dependent effective interactions
International Nuclear Information System (INIS)
Kubo, Takayuki; Sakamoto, Hideo; Kammuri, Tetsuo; Kishimoto, Teruo.
1993-09-01
The field coupling method is extended to a system with a velocity dependent mean potential. By means of this method, we can derive the effective interactions which are consistent with the mean potential. The self-consistent velocity dependent effective interactions are applied to the microscopic analysis of the structures of giant dipole resonances (GDR) of 148,154 Sm, of the first excited 2 + states of Sn isotopes and of the first excited 3 - states of Mo isotopes. It is clarified that the interactions play crucial roles in describing the splitting of the resonant structure of GDR peaks, in restoring the energy weighted sum rule values, and in reducing B (Eλ) values. (author)
Self consistent field theory of virus assembly
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.
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)
Mixed ultrasoft/norm-conserved pseudopotential scheme
DEFF Research Database (Denmark)
Stokbro, Kurt
1996-01-01
A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the norm conservation is released for only one or a few angular channels, is presented. Within this scheme some difficulties of the truly ultrasoft pseudopotentials are overcome without sacrificing the pseudopotential softness. (...
Self-consistent modeling of electron cyclotron resonance ion sources
International Nuclear Information System (INIS)
Girard, A.; Hitz, D.; Melin, G.; Serebrennikov, K.; Lecot, C.
2004-01-01
In order to predict the performances of electron cyclotron resonance ion source (ECRIS), it is necessary to perfectly model the different parts of these sources: (i) magnetic configuration; (ii) plasma characteristics; (iii) extraction system. The magnetic configuration is easily calculated via commercial codes; different codes also simulate the ion extraction, either in two dimension, or even in three dimension (to take into account the shape of the plasma at the extraction influenced by the hexapole). However the characteristics of the plasma are not always mastered. This article describes the self-consistent modeling of ECRIS: we have developed a code which takes into account the most important construction parameters: the size of the plasma (length, diameter), the mirror ratio and axial magnetic profile, whether a biased probe is installed or not. These input parameters are used to feed a self-consistent code, which calculates the characteristics of the plasma: electron density and energy, charge state distribution, plasma potential. The code is briefly described, and some of its most interesting results are presented. Comparisons are made between the calculations and the results obtained experimentally
Self-consistent modeling of electron cyclotron resonance ion sources
Girard, A.; Hitz, D.; Melin, G.; Serebrennikov, K.; Lécot, C.
2004-05-01
In order to predict the performances of electron cyclotron resonance ion source (ECRIS), it is necessary to perfectly model the different parts of these sources: (i) magnetic configuration; (ii) plasma characteristics; (iii) extraction system. The magnetic configuration is easily calculated via commercial codes; different codes also simulate the ion extraction, either in two dimension, or even in three dimension (to take into account the shape of the plasma at the extraction influenced by the hexapole). However the characteristics of the plasma are not always mastered. This article describes the self-consistent modeling of ECRIS: we have developed a code which takes into account the most important construction parameters: the size of the plasma (length, diameter), the mirror ratio and axial magnetic profile, whether a biased probe is installed or not. These input parameters are used to feed a self-consistent code, which calculates the characteristics of the plasma: electron density and energy, charge state distribution, plasma potential. The code is briefly described, and some of its most interesting results are presented. Comparisons are made between the calculations and the results obtained experimentally.
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
Quasi-Particle Self-Consistent GW for Molecules.
Kaplan, F; Harding, M E; Seiler, C; Weigend, F; Evers, F; van Setten, M J
2016-06-14
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.
Quasiparticle self-consistent GW method: a short summary
International Nuclear Information System (INIS)
Kotani, Takao; Schilfgaarde, Mark van; Faleev, Sergey V; Chantis, Athanasios
2007-01-01
We have developed a quasiparticle self-consistent GW method (QSGW), which is a new self-consistent method to calculate the electronic structure within the GW approximation. The method is formulated based on the idea of a self-consistent perturbation; the non-interacting Green function G 0 , which is the starting point for GWA to obtain G, is determined self-consistently so as to minimize the perturbative correction generated by GWA. After self-consistency is attained, we have G 0 , W (the screened Coulomb interaction) and G self-consistently. This G 0 can be interpreted as the optimum non-interacting propagator for the quasiparticles. We will summarize some theoretical discussions to justify QSGW. Then we will survey results which have been obtained up to now: e.g., band gaps for normal semiconductors are predicted to a precision of 0.1-0.3 eV; the self-consistency including the off-diagonal part is required for NiO and MnO; and so on. There are still some remaining disagreements with experiments; however, they are very systematic, and can be explained from the neglect of excitonic effects
Short-range correlations with pseudopotentials
International Nuclear Information System (INIS)
Osman, A.
1976-01-01
Short-range correlations in nuclei are considered on an unitary-model operator approach. Short-range pseudopotentials have been added to achieve healing in the correlated wave functions. With the introduction of the pseudopotentials, correlated basis wave functions are constructed. The matrix element for effective interaction in nuclei is developed. The required pseudopotentials have been calculated for the Hamda-Johnston, Yale and Reid potentials and for the nuclear nucleon-nucleon potential A calculated by us according to meson exchange between nucleons. (Osman, A.)
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
Self-consistency corrections in effective-interaction calculations
International Nuclear Information System (INIS)
Starkand, Y.; Kirson, M.W.
1975-01-01
Large-matrix extended-shell-model calculations are used to compute self-consistency corrections to the effective interaction and to the linked-cluster effective interaction. The corrections are found to be numerically significant and to affect the rate of convergence of the corresponding perturbation series. The influence of various partial corrections is tested. It is concluded that self-consistency is an important effect in determining the effective interaction and improving the rate of convergence. (author)
Parquet equations for numerical self-consistent-field theory
International Nuclear Information System (INIS)
Bickers, N.E.
1991-01-01
In recent years increases in computational power have provided new motivation for the study of self-consistent-field theories for interacting electrons. In this set of notes, the so-called parquet equations for electron systems are derived pedagogically. The principal advantages of the parquet approach are outlined, and its relationship to simpler self-consistent-field methods, including the Baym-Kadanoff technique, is discussed in detail. (author). 14 refs, 9 figs
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)
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
An approach to a self-consistent nuclear energy system
International Nuclear Information System (INIS)
Fujii-e, Yoichi; Arie, Kazuo; Endo, Hiroshi
1992-01-01
A nuclear energy system should provide a stable supply of energy without endangering the environment or humans. If there is fear about exhausting world energy resources, accumulating radionuclides, and nuclear reactor safety, tension is created in human society. Nuclear energy systems of the future should be able to eliminate fear from people's minds. In other words, the whole system, including the nuclear fuel cycle, should be self-consistent. This is the ultimate goal of nuclear energy. If it can be realized, public acceptance of nuclear energy will increase significantly. In a self-consistent nuclear energy system, misunderstandings between experts on nuclear energy and the public should be minimized. The way to achieve this goal is to explain using simple logic. This paper proposes specific targets for self-consistent nuclear energy systems and shows that the fast breeder reactor (FBR) lies on the route to attaining the final goal
Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
International Nuclear Information System (INIS)
Kutepov, A. L.
2017-01-01
We present a code implementing the linearized self-consistent quasiparticle GW method (QSGW) 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 N 3 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.
Self-consistent calculation of the coupling constant in the Gross-Pitaevskii equation
International Nuclear Information System (INIS)
Cherny, A.Yu.; Brand, J.
2004-01-01
A method is proposed for a self-consistent evaluation of the coupling constant in the Gross-Pitaevskii equation without involving a pseudopotential replacement. A renormalization of the coupling constant occurs due to medium effects and the trapping potential, e.g., in quasi-1D or quasi-2D systems. It is shown that a simplified version of the Hartree-Fock-Bogoliubov approximation leads to a variational problem for both the condensate and a two-body wave function describing the behavior of a pair of bosons in the Bose-Einstein condensate. The resulting coupled equations are free of unphysical divergences. Particular cases of this scheme that admit analytical estimations are considered and compared to the literature. In addition to the well-known cases of low-dimensional trapping, crossover regimes can be studied. The values of the kinetic, interaction, external, and release energies in low dimensions are also evaluated and contributions due to short-range correlations are found to be substantial
Pseudopotentials for quantum-Monte-Carlo-calculations
International Nuclear Information System (INIS)
Burkatzki, Mark Thomas
2008-01-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
SOCIAL COMPARISON, SELF-CONSISTENCY AND THE PRESENTATION OF SELF.
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…
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.
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
Self-consistent description of the isospin mixing
International Nuclear Information System (INIS)
Gabrakov, S.I.; Pyatov, N.I.; Baznat, M.I.; Salamov, D.I.
1978-03-01
The properties of collective 0 + states built of unlike particle-hole excitations in spherical nuclei have been investigated in a self-consistent microscopic approach. These states arise when the broken isospin symmetry of the nuclear shell model Hamiltonian is restored. The numerical calculations were performed with Woods-Saxon wave functions
Revised Huang-Yang multipolar pseudopotential
International Nuclear Information System (INIS)
Derevianko, Andrei
2005-01-01
A number of authors have recently pointed out inconsistencies of results obtained with the Huang-Yang multipolar pseudopotential for low-energy scattering [K. Huang and K. C. Yang, Phys. Rev. 105, 767 (1957); later revised by Huang, Statistical Mechanics (Wiley, New York, 1963)]. The conceptual validity of their original derivation has been questioned. Here I show that these inconsistencies are rather due to an algebraic mistake made by Huang and Yang. With the corrected error, I present the revised version of the multipolar pseudopotential
Kutepov, A L
2015-08-12
Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ1 from the first-order perturbation theory, and the exact vertex Γ(E)). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. The results obtained with the exact vertex are directly related to the present open question-which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on perturbation theory (PT) systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.
Quantitative verification of ab initio self-consistent laser theory.
Ge, Li; Tandy, Robert J; Stone, A D; Türeci, Hakan E
2008-10-13
We generalize and test the recent "ab initio" self-consistent (AISC) time-independent semiclassical laser theory. This self-consistent formalism generates all the stationary lasing properties in the multimode regime (frequencies, thresholds, internal and external fields, output power and emission pattern) from simple inputs: the dielectric function of the passive cavity, the atomic transition frequency, and the transverse relaxation time of the lasing transition.We find that the theory gives excellent quantitative agreement with full time-dependent simulations of the Maxwell-Bloch equations after it has been generalized to drop the slowly-varying envelope approximation. The theory is infinite order in the non-linear hole-burning interaction; the widely used third order approximation is shown to fail badly.
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
Self-consistent equilibria in the pulsar magnetosphere
International Nuclear Information System (INIS)
Endean, V.G.
1976-01-01
For a 'collisionless' pulsar magnetosphere the self-consistent equilibrium particle distribution functions are functions of the constants of the motion ony. Reasons are given for concluding that to a good approximation they will be functions of the rotating frame Hamiltonian only. This is shown to result in a rigid rotation of the plasma, which therefore becomes trapped inside the velocity of light cylinder. The self-consistent field equations are derived, and a method of solving them is illustrated. The axial component of the magnetic field decays to zero at the plasma boundary. In practice, some streaming of particles into the wind zone may occur as a second-order effect. Acceleration of such particles to very high energies is expected when they approach the velocity of light cylinder, but they cannot be accelerated to very high energies near the star. (author)
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...... applied voltages and carrier densities at the emitter-barrier interface. We include the two-dimensional accumulation layer charge and the quantum well charge in our self-consistent scheme. We discuss the evaluation of the current contribution originating from the two-dimensional accumulation layer charges......, and our qualitative estimates seem consistent with recent experimental studies. The intrinsic bistability of resonant tunnelling diodes is analyzed within several different approximation schemes....
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
Pseudopotential transformation of correlated-pair equations
International Nuclear Information System (INIS)
Szasz, L.; Brown, L.
1975-01-01
A pseudopotential transformation for correlated-pair equations is derived that yields solutions that are pseudowavefunctions, i.e., they do not have to be orthogonal to the core functions. The approximate solutions for the transformation will be much simpler to compute, but they do not involve a loss of accuracy
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....
International Nuclear Information System (INIS)
Chan, C.T.; Vanderbilt, D.; Louie, S.G.; Materials and Molecular Research Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720)
1986-01-01
We present a general self-consistency procedure formulated in momentum space for electronic structure and total-energy calculations of crystalline solids. It is shown that both the charge density and the change in the Hamiltonian matrix elements in each iteration can be calculated in a straight-forward fashion once a set of overlap matrices is computed. The present formulation has the merit of bringing the self-consistency problem for different basis sets to the same footing. The scheme is used to extend a first-principles pseudopotential linear combination of Gaussian orbitals method to full point-by-point self-consistency, without refitting of potentials. It is shown that the set of overlap matrices can be calculated very efficiently if we exploit the translational and space-group symmetries of the system under consideration. This scheme has been applied to study the structural and electronic properties of Si and W, prototypical systems of very different bonding properties. The results agree well with experiment and other calculations. The fully self-consistent results are compared with those obtained by a variational procedure [J. R. Chelikowsky and S. G. Louie, Phys. Rev. B 29, 3470 (1984)]. We find that the structural properties for bulk Si and W (both systems have no interatomic charge transfer) can be treated accurately by the variational procedure. However, full self-consistency is needed for an accurate description of the band energies
The numerical multiconfiguration self-consistent field approach for atoms
International Nuclear Information System (INIS)
Stiehler, Johannes
1995-12-01
The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)
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)
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
The self-consistent dynamic pole tide in global oceans
Dickman, S. R.
1985-01-01
The dynamic pole tide is characterized in a self-consistent manner by means of introducing a single nondifferential matrix equation compatible with the Liouville equation, modelling the ocean as global and of uniform depth. The deviations of the theory from the realistic ocean, associated with the nonglobality of the latter, are also given consideration, with an inference that in realistic oceans long-period modes of resonances would be increasingly likely to exist. The analysis of the nature of the pole tide and its effects on the Chandler wobble indicate that departures of the pole tide from the equilibrium may indeed be minimal.
Two-particle self-consistent approach to unconventional superconductivity
Energy Technology Data Exchange (ETDEWEB)
Otsuki, Junya [Department of Physics, Tohoku University, Sendai (Japan); Theoretische Physik III, Zentrum fuer Elektronische Korrelationen und Magnetismus, Universitaet Augsburg (Germany)
2013-07-01
A non-perturbative approach to unconventional superconductivity is developed based on the idea of the two-particle self-consistent (TPSC) theory. An exact sum-rule which the momentum-dependent pairing susceptibility satisfies is derived. Effective pairing interactions between quasiparticles are determined so that an approximate susceptibility should fulfill this sum-rule, in which fluctuations belonging to different symmetries mix at finite momentum. The mixing leads to a suppression of the d{sub x{sup 2}-y{sup 2}} pairing close to the half-filling, resulting in a maximum of T{sub c} away from half-filling.
A self-consistent model of an isothermal tokamak
McNamara, Steven; Lilley, Matthew
2014-10-01
Continued progress in liquid lithium coating technologies have made the development of a beam driven tokamak with minimal edge recycling a feasibly possibility. Such devices are characterised by improved confinement due to their inherent stability and the suppression of thermal conduction. Particle and energy confinement become intrinsically linked and the plasma thermal energy content is governed by the injected beam. A self-consistent model of a purely beam fuelled isothermal tokamak is presented, including calculations of the density profile, bulk species temperature ratios and the fusion output. Stability considerations constrain the operating parameters and regions of stable operation are identified and their suitability to potential reactor applications discussed.
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
Poisson solvers for self-consistent multi-particle simulations
International Nuclear Information System (INIS)
Qiang, J; Paret, S
2014-01-01
Self-consistent multi-particle simulation plays an important role in studying beam-beam effects and space charge effects in high-intensity beams. The Poisson equation has to be solved at each time-step based on the particle density distribution in the multi-particle simulation. In this paper, we review a number of numerical methods that can be used to solve the Poisson equation efficiently. The computational complexity of those numerical methods will be O(N log(N)) or O(N) instead of O(N2), where N is the total number of grid points used to solve the Poisson equation
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)
Self-consistent electronic-structure calculations for interface geometries
International Nuclear Information System (INIS)
Sowa, E.C.; Gonis, A.; MacLaren, J.M.; Zhang, X.G.
1992-01-01
This paper describes a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfect crystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method
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)
Tunneling in a self-consistent dynamic image potential
International Nuclear Information System (INIS)
Rudberg, B.G.R.; Jonson, M.
1991-01-01
We have calculated the self-consistent effective potential for an electron tunneling through a square barrier while interacting with surface plasmons. This potential reduces to the classical image potential in the static limit. In the opposite limit, when the ''velocity'' of the tunneling electron is large, it reduces to the unperturbed square-barrier potential. For a wide variety of parameters the dynamic effects on the transmission coefficient T=|t 2 | can, for instance, be related to the Buettiker-Landauer traversal time for tunneling, given by τ BL =ℎ|d lnt/dV|
On the hydrodynamic limit of self-consistent field equations
International Nuclear Information System (INIS)
Pauli, H.C.
1980-01-01
As an approximation to the nuclear many-body problem, the hydrodynamical limit of self-consistent field equations is worked out and applied to the treatment of vibrational and rotational motion. Its validity is coupled to the value of a smallness parameter, behaving as 20Asup(-2/3) with the number of nucleons. For finite nuclei, this number is not small enough as compared to 1, and indeed one observes a discrepancy of roughly a factor of 5 between the hydrodynamic frequencies and the relevant experimental numbers. (orig.)
Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation
DEFF Research Database (Denmark)
Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans
1995-01-01
electronic structure whereas the inertial polarization vector is not necessarily in equilibrium with the actual electronic structure. The electronic structure of the compound is described by a correlated electronic wave function - a multiconfigurational self-consistent field (MCSCF) wave function. This wave......, 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...
Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
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.
Self-consistent viscous heating of rapidly compressed turbulence
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.
Self-consistent chaos in the beam-plasma instability
International Nuclear Information System (INIS)
Tennyson, J.L.; Meiss, J.D.
1993-01-01
The effect of self-consistency on Hamiltonian systems with a large number of degrees-of-freedom is investigated for the beam-plasma instability using the single-wave model of O'Neil, Winfrey, and Malmberg.The single-wave model is reviewed and then rederived within the Hamiltonian context, which leads naturally to canonical action- angle variables. Simulations are performed with a large (10 4 ) number of beam particles interacting with the single wave. It is observed that the system relaxes into a time asymptotic periodic state where only a few collective degrees are active; namely, a clump of trapped particles oscillating in a modulated wave, within a uniform chaotic sea with oscillating phase space boundaries. Thus self-consistency is seen to effectively reduce the number of degrees- of-freedom. A simple low degree-of-freedom model is derived that treats the clump as a single macroparticle, interacting with the wave and chaotic sea. The uniform chaotic sea is modeled by a fluid waterbag, where the waterbag boundaries correspond approximately to invariant tori. This low degree-of-freedom model is seen to compare well with the simulation
Self-consistent electron transport in collisional plasmas
International Nuclear Information System (INIS)
Mason, R.J.
1982-01-01
A self-consistent scheme has been developed to model electron transport in evolving plasmas of arbitrary classical collisionality. The electrons and ions are treated as either multiple donor-cell fluids, or collisional particles-in-cell. Particle suprathermal electrons scatter off ions, and drag against fluid background thermal electrons. The background electrons undergo ion friction, thermal coupling, and bremsstrahlung. The components move in self-consistent advanced E-fields, obtained by the Implicit Moment Method, which permits Δt >> ω/sub p/ -1 and Δx >> lambda/sub D/ - offering a 10 2 - 10 3 -fold speed-up over older explicit techniques. The fluid description for the background plasma components permits the modeling of transport in systems spanning more than a 10 7 -fold change in density, and encompassing contiguous collisional and collisionless regions. Results are presented from application of the scheme to the modeling of CO 2 laser-generated suprathermal electron transport in expanding thin foils, and in multi-foil target configurations
Efficient self-consistency for magnetic tight binding
Soin, Preetma; Horsfield, A. P.; Nguyen-Manh, D.
2011-06-01
Tight binding can be extended to magnetic systems by including an exchange interaction on an atomic site that favours net spin polarisation. We have used a published model, extended to include long-ranged Coulomb interactions, to study defects in iron. We have found that achieving self-consistency using conventional techniques was either unstable or very slow. By formulating the problem of achieving charge and spin self-consistency as a search for stationary points of a Harris-Foulkes functional, extended to include spin, we have derived a much more efficient scheme based on a Newton-Raphson procedure. We demonstrate the capabilities of our method by looking at vacancies and self-interstitials in iron. Self-consistency can indeed be achieved in a more efficient and stable manner, but care needs to be taken to manage this. The algorithm is implemented in the code PLATO. Program summaryProgram title:PLATO Catalogue identifier: AEFC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 228 747 No. of bytes in distributed program, including test data, etc.: 1 880 369 Distribution format: tar.gz Programming language: C and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux, Mac OS X, Windows XP Has the code been vectorised or parallelised?: Yes. Up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Catalogue identifier of previous version: AEFC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2616 Does the new version supersede the previous version?: Yes Nature of problem: Achieving charge and spin self-consistency in magnetic tight binding can be very
X. cap alpha. method with pseudopotentials
Energy Technology Data Exchange (ETDEWEB)
Szasz, L. (Fordham Univ., New York (USA). Dept. of Physics)
1980-06-01
The X..cap alpha.. method for an atom or molecule is transformed into an all-electron pseudopotential formalism. The equations of the X..cap alpha.. method are exactly transformed into pseudo-orbital equations and the resulting pseudopotentials are replaced by simple density-dependent potentials derived from Thomas-Fermi model. It is shown that the new formalism satisfies the virial theorem. As the first application, it is shown that the model explains the shell-structure of atoms by the property that the pseudo-orbitals for the (ns), (np), (nd), etc. electrons are, in a very good approximation, the solutions of the same equation and have their maxima at the same point thereby creating the peaks in the radial density characterizing the shell structure.
Analytic representation for first-principles pseudopotentials
International Nuclear Information System (INIS)
Lam, P.K.; Cohen, M.L.; Zunger, A.
1980-01-01
The first-principles pseudopotentials developed by Zunger and Cohen are fit with a simple analytic form chosen to model the main physical properties of the potentials. The fitting parameters for the first three rows of the Periodic Table are presented, and the quality of the fit is discussed. The parameters reflect chemical trends of the elements. We find that a minimum of three parameters is required to reproduce the regularities of the Periodic Table. Application of these analytic potentials is also discussed
Simulations of tokamak disruptions including self-consistent temperature evolution
International Nuclear Information System (INIS)
Bondeson, A.
1986-01-01
Three-dimensional simulations of tokamaks have been carried out, including self-consistent temperature evolution with a highly anisotropic thermal conductivity. The simulations extend over the transport time-scale and address the question of how disruptive current profiles arise at low-q or high-density operation. Sharply defined disruptive events are triggered by the m/n=2/1 resistive tearing mode, which is mainly affected by local current gradients near the q=2 surface. If the global current gradient between q=2 and q=1 is sufficiently steep, the m=2 mode starts a shock which accelerates towards the q=1 surface, leaving stochastic fields, a flattened temperature profile and turbulent plasma behind it. For slightly weaker global current gradients, a shock may form, but it will dissipate before reaching q=1 and may lead to repetitive minidisruptions which flatten the temperature profile in a region inside the q=2 surface. (author)
A self-consistent spin-diffusion model for micromagnetics
Abert, Claas; Ruggeri, Michele; Bruckner, Florian; Vogler, Christoph; Manchon, Aurelien; Praetorius, Dirk; Suess, Dieter
2016-01-01
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.
Self-consistent determination of quasiparticle properties in nuclear matter
International Nuclear Information System (INIS)
Oset, E.; Palanques-Mestre, A.
1981-01-01
The self-energy of nuclear matter is calculated by directing the attention to the energy and momentum dependent pieces which determine the quasiparticle properties. A microscopic approach is followed which starts from the boson exchange picture for the NN interaction, then the π-and p-mesons are shown to play a major role in the nucleon renormalization. The calculation is done self-consistently and the effective mass and pole strength determined as a function of the nuclear density and momentum. Particular emphasis is put on the non-static character of the interaction and its consequences. Finally a comparison is made with other calculations and with experimental results. The consequences of the nucleon renormalization in pion condensation are also examined with the result that the critical density is pushed up appreciably. (orig.)
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.
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
Self-consistent expansion for the molecular beam epitaxy equation.
Katzav, Eytan
2002-03-01
Motivated by a controversy over the correct results derived from the dynamic renormalization group (DRG) analysis of the nonlinear molecular beam epitaxy (MBE) equation, a self-consistent expansion for the nonlinear MBE theory is considered. The scaling exponents are obtained for spatially correlated noise of the general form D(r-r('),t-t('))=2D(0)[r-->-r(')](2rho-d)delta(t-t(')). I find a lower critical dimension d(c)(rho)=4+2rho, above which the linear MBE solution appears. Below the lower critical dimension a rho-dependent strong-coupling solution is found. These results help to resolve the controversy over the correct exponents that describe nonlinear MBE, using a reliable method that proved itself in the past by giving reasonable results for the strong-coupling regime of the Kardar-Parisi-Zhang system (for d>1), where DRG failed to do so.
Self-consistent Langmuir waves in resonantly driven thermal plasmas
Lindberg, R. R.; Charman, A. E.; Wurtele, J. S.
2007-12-01
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.
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
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
Self-consistent mean-field models for nuclear structure
International Nuclear Information System (INIS)
Bender, Michael; Heenen, Paul-Henri; Reinhard, Paul-Gerhard
2003-01-01
The authors review the present status of self-consistent mean-field (SCMF) models for describing nuclear structure and low-energy dynamics. These models are presented as effective energy-density functionals. The three most widely used variants of SCMF's based on a Skyrme energy functional, a Gogny force, and a relativistic mean-field Lagrangian are considered side by side. The crucial role of the treatment of pairing correlations is pointed out in each case. The authors discuss other related nuclear structure models and present several extensions beyond the mean-field model which are currently used. Phenomenological adjustment of the model parameters is discussed in detail. The performance quality of the SCMF model is demonstrated for a broad range of typical applications
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
A self-consistent spin-diffusion model for micromagnetics
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.
Self-Consistent Dynamical Model of the Broad Line Region
Directory of Open Access Journals (Sweden)
Bozena Czerny
2017-06-01
Full Text Available 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.
A self-consistent nuclear energy supply system
International Nuclear Information System (INIS)
Fujii-e, Y.; Morita, T.; Kawakami, H.; Arie, K.; Suzuki, M.; Iida, M.; Yamazaki, H.
1992-01-01
A self-consistent nuclear energy supply system (SCNESS) is investigated for a Fast Reactor. SCNESS is proposed as a future stable energy supplier with no harmful influence on humans or environment for the ultimate goal of nuclear energy development. SCNESS should be inherently safe, be able to breed fissionable material, and transmute long-lived radioactive nuclides (i.e., minor actinides and long-lived fission products). The relationship between these characteristics and the spatial assignment of excess neutrons (v-1) for each characteristic are analyzed. The analysis shows that excess neutrons play an intrinsic role in realizing SCNESS. The reactor concept of SCNESS is investigated by considering utilization of excess neutrons. Results show that a small-size axially double-layered annular core with metal fuel is a choice candidate for SCNESS. SCNESS is concluded feasible. (author). 4 refs., 9 figs
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...
Self-consistent equilibria in cylindrical reversed-field pinch
International Nuclear Information System (INIS)
Lo Surdo, C.; Paccagnella, R.; Guo, S.
1995-03-01
The object of this work is to study the self-consistent magnetofluidstatic equilibria of a 2-region (plasma + gas) reversed-field pinch (RFP) in cylindrical approximation (namely, with vanishing inverse aspect ratio). Differently from what happens in a tokamak, in a RFP a significant part of the plasma current is driven by a dynamo electric field (DEF), in its turn mainly due to plasma turbulence. So, it is worked out a reasonable mathematical model of the above self-consistent equilibria under the following main points it has been: a) to the lowest order, and according to a standard ansatz, the turbulent DEF say ε t , is expressed as a homogeneous transform of the magnetic field B of degree 1, ε t =(α) (B), with α≡a given 2-nd rank tensor, homogeneous of degree 0 in B and generally depending on the plasma state; b) ε t does not explicitly appear in the plasma energy balance, as it were produced by a Maxwell demon able of extract the corresponding Joule power from the plasma. In particular, it is showed that, if both α and the resistivity tensor η are isotropic and constant, the magnetic field is force-free with abnormality equal to αη 0 /η, in the limit of vanishing β; that is, the well-known J.B. Taylor'result is recovered, in this particular conditions, starting from ideas quite different from the usual ones (minimization of total magnetic energy under constrained total elicity). Finally, the general problem is solved numerically under circular (besides cylindrical) symmetry, for simplicity neglecting the existence of gas region (i.e., assuming the plasma in direct contact with the external wall)
Modeling self-consistent multi-class dynamic traffic flow
Cho, Hsun-Jung; Lo, Shih-Ching
2002-09-01
In this study, we present a systematic self-consistent multiclass multilane traffic model derived from the vehicular Boltzmann equation and the traffic dispersion model. The multilane domain is considered as a two-dimensional space and the interaction among vehicles in the domain is described by a dispersion model. The reason we consider a multilane domain as a two-dimensional space is that the driving behavior of road users may not be restricted by lanes, especially motorcyclists. The dispersion model, which is a nonlinear Poisson equation, is derived from the car-following theory and the equilibrium assumption. Under the concept that all kinds of users share the finite section, the density is distributed on a road by the dispersion model. In addition, the dynamic evolution of the traffic flow is determined by the systematic gas-kinetic model derived from the Boltzmann equation. Multiplying Boltzmann equation by the zeroth, first- and second-order moment functions, integrating both side of the equation and using chain rules, we can derive continuity, motion and variance equation, respectively. However, the second-order moment function, which is the square of the individual velocity, is employed by previous researches does not have physical meaning in traffic flow. Although the second-order expansion results in the velocity variance equation, additional terms may be generated. The velocity variance equation we propose is derived from multiplying Boltzmann equation by the individual velocity variance. It modifies the previous model and presents a new gas-kinetic traffic flow model. By coupling the gas-kinetic model and the dispersion model, a self-consistent system is presented.
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
A new mixed self-consistent field procedure
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.
Self-consistent approach for neutral community models with speciation
Haegeman, Bart; Etienne, Rampal S.
2010-03-01
Hubbell’s neutral model provides a rich theoretical framework to study ecological communities. By incorporating both ecological and evolutionary time scales, it allows us to investigate how communities are shaped by speciation processes. The speciation model in the basic neutral model is particularly simple, describing speciation as a point-mutation event in a birth of a single individual. The stationary species abundance distribution of the basic model, which can be solved exactly, fits empirical data of distributions of species’ abundances surprisingly well. More realistic speciation models have been proposed such as the random-fission model in which new species appear by splitting up existing species. However, no analytical solution is available for these models, impeding quantitative comparison with data. Here, we present a self-consistent approximation method for neutral community models with various speciation modes, including random fission. We derive explicit formulas for the stationary species abundance distribution, which agree very well with simulations. We expect that our approximation method will be useful to study other speciation processes in neutral community models as well.
A self-consistent upward leader propagation model
International Nuclear Information System (INIS)
Becerra, Marley; Cooray, Vernon
2006-01-01
The knowledge of the initiation and propagation of an upward moving connecting leader in the presence of a downward moving lightning stepped leader is a must in the determination of the lateral attraction distance of a lightning flash by any grounded structure. Even though different models that simulate this phenomenon are available in the literature, they do not take into account the latest developments in the physics of leader discharges. The leader model proposed here simulates the advancement of positive upward leaders by appealing to the presently understood physics of that process. The model properly simulates the upward continuous progression of the positive connecting leaders from its inception to the final connection with the downward stepped leader (final jump). Thus, the main physical properties of upward leaders, namely the charge per unit length, the injected current, the channel gradient and the leader velocity are self-consistently obtained. The obtained results are compared with an altitude triggered lightning experiment and there is good agreement between the model predictions and the measured leader current and the experimentally inferred spatial and temporal location of the final jump. It is also found that the usual assumption of constant charge per unit length, based on laboratory experiments, is not valid for lightning upward connecting leaders
Self-Consistent Study of Conjugated Aromatic Molecular Transistors
International Nuclear Information System (INIS)
Jing, Wang; Yun-Ye, Liang; Hao, Chen; Peng, Wang; Note, R.; Mizuseki, H.; Kawazoe, Y.
2010-01-01
We study the current through conjugated aromatic molecular transistors modulated by a transverse field. The self-consistent calculation is realized with density function theory through the standard quantum chemistry software Gaussian03 and the non-equilibrium Green's function formalism. The calculated I – V curves controlled by the transverse field present the characteristics of different organic molecular transistors, the transverse field effect of which is improved by the substitutions of nitrogen atoms or fluorine atoms. On the other hand, the asymmetry of molecular configurations to the axis connecting two sulfur atoms is in favor of realizing the transverse field modulation. Suitably designed conjugated aromatic molecular transistors possess different I – V characteristics, some of them are similar to those of metal-oxide-semiconductor field-effect transistors (MOSFET). Some of the calculated molecular devices may work as elements in graphene electronics. Our results present the richness and flexibility of molecular transistors, which describe the colorful prospect of next generation devices. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Nonlinear and self-consistent treatment of ECRH
Energy Technology Data Exchange (ETDEWEB)
Tsironis, C.; Vlahos, L.
2005-07-01
A self-consistent formulation for the nonlinear interaction of electromagnetic waves with relativistic magnetized electrons is applied for the description of the ECRH. In general, electron-cyclotron absorption is the result of resonances between the cyclotron harmonics and the Doppler-shifted waver frequency. The resonant interaction results to an intense wave-particle energy exchange and an electron acceleration, and for that reason it is widely applied in fusion experiments for plasma heating and current drive. The linear theory, for the wave absorption, as well as the quasilinear theory for the electron distribution function, are the most frequently-used tools for the study of wave-particle interactions. However, in many cases the validity of these theories is violated, namely cases where nonlinear effects, like, e. g. particle trapping in the wave field, are dominant in the particle phase-space. Our model consists of electrons streaming and gyrating in a tokamak plasma slab, which is finite in the directions perpendicular to the main magnetic field. The particles interact with an electromagnetic electron-cyclotron wave of the ordinary (O-) or the extraordinary (X-) mode. A set of nonlinear and relativistic equations is derived, which take into account the effects of the charged particle motions on the wave. These consist of the equations of motion for the plasma electrons in the slab, as well as the wave equation in terms of the vector potential. The effect of the electron motions on the temporal evolution of the wave is reflected in the current density source term. (Author)
Nonlinear and self-consistent treatment of ECRH
International Nuclear Information System (INIS)
Tsironis, C.; Vlahos, L.
2005-01-01
A self-consistent formulation for the nonlinear interaction of electromagnetic waves with relativistic magnetized electrons is applied for the description of the ECRH. In general, electron-cyclotron absorption is the result of resonances between the cyclotron harmonics and the Doppler-shifted waver frequency. The resonant interaction results to an intense wave-particle energy exchange and an electron acceleration, and for that reason it is widely applied in fusion experiments for plasma heating and current drive. The linear theory, for the wave absorption, as well as the quasilinear theory for the electron distribution function, are the most frequently-used tools for the study of wave-particle interactions. However, in many cases the validity of these theories is violated, namely cases where nonlinear effects, like, e. g. particle trapping in the wave field, are dominant in the particle phase-space. Our model consists of electrons streaming and gyrating in a tokamak plasma slab, which is finite in the directions perpendicular to the main magnetic field. The particles interact with an electromagnetic electron-cyclotron wave of the ordinary (O-) or the extraordinary (X-) mode. A set of nonlinear and relativistic equations is derived, which take into account the effects of the charged particle motions on the wave. These consist of the equations of motion for the plasma electrons in the slab, as well as the wave equation in terms of the vector potential. The effect of the electron motions on the temporal evolution of the wave is reflected in the current density source term. (Author)
Self-consistent Modeling of Elastic Anisotropy in Shale
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.
Tan's distributions and Fermi-Huang pseudopotential in momentum space
DEFF Research Database (Denmark)
Valiente, Manuel
2012-01-01
form of the Fourier-transformed pseudopotential remains very simple. Operator forms for the so-called Tan's selectors, which, together with Fermi-Huang pseudopotential, largely simplify the derivation of Tan's universal relations for the Fermi gas, are here derived and are also very simple. A momentum...
Self-consistent ECCD calculations with bootstrap current
International Nuclear Information System (INIS)
Decker, J.; Bers, A.; Ram, A. K; Peysson, Y.
2003-01-01
To achieve high performance, steady-state operation in tokamaks, it is increasingly important to find the appropriate means for modifying and sustaining the pressure and magnetic shear profiles in the plasma. In such advanced scenarios, especially in the vicinity of internal transport barrier, RF induced currents have to be calculated self-consistently with the bootstrap current, thus taking into account possible synergistic effects resulting from the momentum space distortion of the electron distribution function f e . Since RF waves can cause the distribution of electrons to become non-Maxwellian, the associated changes in parallel diffusion of momentum between trapped and passing particles can be expected to modify the bootstrap current fraction; conversely, the bootstrap current distribution function can enhance the current driven by RF waves. For this purpose, a new, fast and fully implicit solver has been recently developed to carry out computations including new and detailed evaluations of the interactions between bootstrap current (BC) and Electron Cyclotron current drive (ECCD). Moreover, Ohkawa current drive (OKCD) appears to be an efficient method for driving current when the fraction of trapped particles is large. OKCD in the presence of BC is also investigated. Here, results are illustrated around projected tokamak parameters in high performance scenarios of AlcatorC-MOD. It is shown that by increasing n // , the EC wave penetration into the bulk of the electron distribution is greater, and since the resonance extends up to high p // values, this situation is the usual ECCD based on the Fisch-Boozer mechanism concerning passing particles. However, because of the close vicinity of the trapped boundary at r/a=0.7, this process is counterbalanced by the Ohkawa effect, possibly leading to a negative net current. Therefore, by injecting the EC wave in the opposite toroidal direction (n // RF by OKCD may be 70% larger than that of ECCD, with a choice of EC
Directory of Open Access Journals (Sweden)
Pablo Rivero
2015-06-01
Full Text Available We present in this article a pseudopotential (PP database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability tests guarantee the usefulness of these PPs.
International Nuclear Information System (INIS)
Kerres, U.; Mack, G.; Palma, G.
1994-12-01
We propose the study of the phase transition in the scalar electroweak theory at finite temperature by a two-step method. It combines i) dimensional reduction to a 3-dimensional lattice theory via perturbative blockspin transformation, and ii) either further real space renormalization group transformations, or solution of gap equations, for the 3d lattice theory. A gap equation can be obtained by using the Peierls inequality to find the best quadratic approximation to the 3d action. This method avoids the lack of self consistency of the usual treatments which do not separate infrared and UV-problems by introduction of a lattice cutoff. The effective 3d lattice action could also be used in computer simulations. (orig.)
International Nuclear Information System (INIS)
Kerres, U.
1995-01-01
We propose the study of the phase transition in the scalar electroweak theory at finite temperature by a two-step method. It combines i) dimensional reduction to a 3-dimensional lattice theory via perturbative blockspin transformation, and ii) either further real space renormalization group transformations, or solution of gap equations, for the 3d lattice theory. A gap equation can be obtained by using the Peierls inequality to find the best quadratic approximation to the 3d action. This method avoids the lack of self consistency of the usual treatments which do not separate infrared and UV-problems by introduction of a lattice cutoff. The effective 3d lattice action could also be used in computer simulations. ((orig.))
The Fermi pseudo-potential in one dimension
International Nuclear Information System (INIS)
Coutinho, F A B; Nogami, Y; Tomio, Lauro; Toyama, F M
2004-01-01
Wu and Yu recently examined point interactions in one dimension in the form of the Fermi pseudo-potential. On the other hand there are point interactions in the form of self-adjoint extensions (SAEs) of the kinetic energy operator. We examine the relationship between the point interactions in these two forms in the one-channel and two-channel cases. In the one-channel case the pseudo-potential leads to the standard three-parameter family of SAEs. In the two-channel case the pseudo-potential furnishes a ten-parameter family of SAEs
Pseudopotentials for calculating the bulk and surface properties of solids
International Nuclear Information System (INIS)
Cohen, M.L.
1983-01-01
A survey is presented describing research in condensed matter physics using pseudopotentials to calculate electronic, structural, and vibrational properties of solids. Semiconductors are emphasized, and both bulk and surface calculations are discussed. (author) [pt
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.
International Nuclear Information System (INIS)
Lino, A.T.; Takahashi, E.K.; Leite, J.R.; Ferraz, A.C.
1988-01-01
The band structure of metallic sodium is calculated, using for the first time the self-consistent field variational cellular method. In order to implement the self-consistency in the variational cellular theory, the crystal electronic charge density was calculated within the muffin-tin approximation. The comparison between our results and those derived from other calculations leads to the conclusion that the proposed self-consistent version of the variational cellular method is fast and accurate. (author) [pt
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
Coupled Dyson-Schwinger equations and effects of self-consistency
International Nuclear Information System (INIS)
Wu, S.S.; Zhang, H.X.; Yao, Y.J.
2001-01-01
Using the σ-ω model as an effective tool, the effects of self-consistency are studied in some detail. A coupled set of Dyson-Schwinger equations for the renormalized baryon and meson propagators in the σ-ω model is solved self-consistently according to the dressed Hartree-Fock scheme, where the hadron propagators in both the baryon and meson self-energies are required to also satisfy this coupled set of equations. It is found that the self-consistency affects the baryon spectral function noticeably, if only the interaction with σ mesons is considered. However, there is a cancellation between the effects due to the σ and ω mesons and the additional contribution of ω mesons makes the above effect insignificant. In both the σ and σ-ω cases the effects of self-consistency on meson spectral function are perceptible, but they can nevertheless be taken account of without a self-consistent calculation. Our study indicates that to include the meson propagators in the self-consistency requirement is unnecessary and one can stop at an early step of an iteration procedure to obtain a good approximation to the fully self-consistent results of all the hadron propagators in the model, if an appropriate initial input is chosen. Vertex corrections and their effects on ghost poles are also studied
Study of the electrons elastic scattering by atoms through pseudopotentials
International Nuclear Information System (INIS)
Bettega, M.H.F.
1990-01-01
Pseudopotentials allow an extraordinary simplification in the calculation of the electronic structure of atoms, molecules and crystals. Though they have been used extensively for electronic structure calculations, little is known of their applicability to scattering. A study of the pseudopotentials of Bachelet, Hamann and Schuter in the electron scattering by atoms was made, calculating phase-shifts and cross sections for angular momenta 1=0,1 and 2 and energy up to 5 R y. The results for the pseudopotential were compared all-electron calculations. The agreement is very good in a broad energy band. A simplification of the calculation of scattering by complex molecules where an all-electron calculation is impossible is aimed. (author)
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...
Actinides and lanthanides under pressure: the pseudopotential approach
International Nuclear Information System (INIS)
Richard, N.
2002-01-01
In the Density Functional Theory Framework, the pseudopotential formalism offers a broader scope of study than other theoretical methods such as global relaxation of the parameters of the cell or ab initio molecular dynamics simulations. This method has been widely used to study light elements or transition metals but never to study f elements. We have generated two non local norm conserving Trouillier-Martins pseudopotentials (one in LDA and one in GGA) for the cerium. To check the validity of the pseudopotentials, we have calculated the equilibrium volume and the incompressibility modulus and compared our results to previous all-electron calculations. If the GGA and non linear core corrections are used, the equation of state is in a good agreement with the experimental equation of state. A static study of the previously proposed high pressure phases give a transitions fcc-a''(I)-bct. Using the pseudopotentials we have generated, an ab initio molecular dynamics simulation at constant pressure, in the region between 5 and 12 GPa where the stable phase of cerium is not well defined, lead us to predict that a centred monoclinic structure, as the a''(I) phase previously observed in some experiments, is the most stable phase. We have also generated pseudopotentials for the light actinides (Th, Pa, U and Np). We have study their phase transitions under pressure at zero temperature. We compared our results with all electron results. The structure parameters have always been relaxed in this study. And for the first time in pseudopotential calculation, the spin-orbit coupling has been taken into account. The curves describing the variation of the volume or the incompressibility modulus depending on the elements and the phase transitions are always in agreement with the one found in the all electron calculations. (author)
Pseudopotential approach to superconductivity in MgB2
International Nuclear Information System (INIS)
Sharma, K.S.; Bhargava, Nidhi; Jain, Ritu; Goyal, Varsha; Sharma, Ritu; Sharma, Smita
2010-01-01
Superconductivity in MgB 2 has been re-examined in BCS-Eliashberg framework by employing Mc-Millan's T c -equation and form factors of MgB 2 computed from the form factors of component metals (Model-I). The empty core model pseudopotential due to Ashcroft and random phase approximation form of dielectric screening due to Gellmann and Brueckner are used in the present work. An excellent agreement between the present values and other theoretically computed values of T c and with the relevant experimental data for MgB 2 confirms the validity of the present approach. The explicit dependence of λ and T c on the isotopic masses of Mg and B, as revealed from the present work, confirms the role of lattice vibrations in the superconducting behaviour of MgB 2 and the high value of T c in it may be attributed to the phonon mediated e-e interaction coupled with higher values of phonon frequencies due to light mass of B atoms. It has also been observed that the pseudo-atom model (Model-II) with appropriate choice of the potential parameter r c successfully explains high value of T c and isotope effect in MgB 2 , confirming the prominent role played by electron-phonon interaction in the high-T c superconductivity observed in MgB 2 . The isotope effect exponent α-values obtained from the two models are in complete agreement with each other and the present value α = 0.46 is also much closer to the BCS value of 0.5. Interaction strength N 0 V values obtained from the two models are also in perfect agreement with each other and the present value N 0 V = 0.48 suggests that MgB 2 is a strong coupling superconductor. (author)
Relativity and pseudopotentials in the Hartree-Fock-Slater method
International Nuclear Information System (INIS)
Snijders, J.G.
1979-01-01
The methodological problems involved in electronic structure determinations of compounds containing heavy elements by the Hartree-Fock-Slater scheme are investigated. It is shown that the effect of the inner electrons can be simulated by a so called pseudopotential, so that only the valence electrons have to be treated explicitly which constitutes a considerable reduction of computation time. It is further shown that a pseudopotential calculation is able to achieve an accuracy that is comparable to the results of a calculation including the core. (Auth.)
Phase stability of random brasses: pseudopotential theory revisited
International Nuclear Information System (INIS)
Rahman, S.M.M.
1987-06-01
We review the theoretical development concerning the phase stability of random brasses. The introductory discussion of the subject embraces the rules of metallurgy in general, but we emphasize on the roles of electron-per-atom ratio in the major bulk of our discussion. Starting from the so-called rigid-band model the discussion goes up to the recent higher-order pseudopotential theory. The theoretical refinements within the pseudopotential framework are discussed briefly. The stability criteria of the random phases are analysed both in the static lattice and dynamic lattice approximations. (author). 71 refs, figs and tabs
Correlated electron pseudopotentials for 3d-transition metals
International Nuclear Information System (INIS)
Trail, J. R.; Needs, R. J.
2015-01-01
A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature
Elastic constants of the hard disc system in the self-consistent free volume approximation
International Nuclear Information System (INIS)
Wojciechowski, K.W.
1990-09-01
Elastic moduli of the two dimensional hard disc crystal are determined exactly within the Kirkwood self-consistent free volume approximation and compared with the Monte Carlo simulation results. (author). 22 refs, 1 fig., 1 tab
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
Self-consistent hybrid functionals for solids: a fully-automated implementation
Erba, A.
2017-08-01
A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.
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
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.)
Self-consistent one-gluon exchange in soliton bag models
International Nuclear Information System (INIS)
Dodd, L.R.; Adelaide Univ.; Williams, A.G.
1988-01-01
The treatment of soliton bag models as two-point boundary value problems is extended to include self-consistent one-gluon exchange interactions. The colour-magnetic contribution to the nucleon-delta mass splitting is calculated self-consistently in the mean-field, one-gluon-exchange approximation for the Friedberg-Lee and Nielsen-Patkos models. Small glueball mass parameters (m GB ∝ 500 MeV) are favoured. Comparisons with previous calculations are made. (orig.)
Generation of static solutions of the self-consistent system of Einstein-Maxwell equations
International Nuclear Information System (INIS)
Anchikov, A.M.; Daishev, R.A.
1988-01-01
A theorem is proved, according to which to each solution of the Einstein equations with an arbitrary momentum-energy tensor in the right hand side there corresponds a static solution of the self-consistent system of Einstein-Maxwell equations. As a consequence of this theorem, a method is established of generating static solutions of the self-consistent system of Einstein-Maxwell equations with a charged grain as a source of vacuum solutions of the Einstein equations
Empirical pseudo-potential studies on electronic structure
Indian Academy of Sciences (India)
Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such as effective mass approximation, tight binding methods and empirical pseudo-potential method are capable of explaining the experimentally observed optical properties. We employ the ...
Forcing scheme in pseudopotential lattice Boltzmann model for multiphase flows.
Li, Q; Luo, K H; Li, X J
2012-07-01
The pseudopotential lattice Boltzmann (LB) model is a widely used multiphase model in the LB community. In this model, an interaction force, which is usually implemented via a forcing scheme, is employed to mimic the molecular interactions that cause phase segregation. The forcing scheme is therefore expected to play an important role in the pseudoepotential LB model. In this paper, we aim to address some key issues about forcing schemes in the pseudopotential LB model. First, theoretical and numerical analyses will be made for Shan-Chen's forcing scheme [Shan and Chen, Phys. Rev. E 47, 1815 (1993)] and the exact-difference-method forcing scheme [Kupershtokh et al., Comput. Math. Appl. 58, 965 (2009)]. The nature of these two schemes and their recovered macroscopic equations will be shown. Second, through a theoretical analysis, we will reveal the physics behind the phenomenon that different forcing schemes exhibit different performances in the pseudopotential LB model. Moreover, based on the analysis, we will present an improved forcing scheme and numerically demonstrate that the improved scheme can be treated as an alternative approach to achieving thermodynamic consistency in the pseudopotential LB model.
Use of pseudopotentials in atom-atom (or molecule) collisions
International Nuclear Information System (INIS)
Pascale, J.
1985-09-01
Knowledge of interactions between ions, atoms or molecules is fundamental for interpretating or predicting collisional processes which may occur under various circumstances. The aim of this paper is to demonstrate the usefulness of using semiempirical effective interactions (more particularly, emphasis will be put on the pseudopotential approach) in the study of atom-atom (or molecule) collisions. We would like to show that if the semiempirical effective interactions are carefully defined, their use in molecular-structure calculations and in collision problems can give quite accurate results. We will limit our examples to one-electron systems. We consider the M-atom-He systems as a first example. For these systems, recent molecular-structure calculations have been carried out using an 1-dependent semiempirical pseudopotential approach and they have been tested against numerous experimental data in extensive calculations of cross sections for intra-and-inter-doublet transitions in the M-atom in collisions with He. Our second example will concern the M-H 2 systems, for which semiempirical pseudopotential molecular-structure calculations have been performed very recently using an one-electron two-center model. The results of these calculations are quite encouraging and we foresee the use of the pseudopotential approach in future studies of some reactive scattering processes
Full Development Of Pseudopotentials That Work For All Elements ...
African Journals Online (AJOL)
(1982) as well as the prescription of Pattnaik et al.(1979) which eliminated the numerical instability problems. The liquid metal resistivity is evaluated using Simpson's rule. Keywords: Pseudopotential, liquid metal resistivity, matrix element, linear coefficients, inverse orthogonality transformation. Nigerian Journal of Physics ...
Petruzielo, F R; Toulouse, Julien; Umrigar, C J
2011-02-14
A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.
MultiSIMNRA: A computational tool for self-consistent ion beam analysis using SIMNRA
International Nuclear Information System (INIS)
Silva, T.F.; Rodrigues, C.L.; Mayer, M.; Moro, M.V.; Trindade, G.F.; Aguirre, F.R.; Added, N.; Rizzutto, M.A.; Tabacniks, M.H.
2016-01-01
Highlights: • MultiSIMNRA enables the self-consistent analysis of multiple ion beam techniques. • Self-consistent analysis enables unequivocal and reliable modeling of the sample. • Four different computational algorithms available for model optimizations. • Definition of constraints enables to include prior knowledge into the analysis. - Abstract: SIMNRA is widely adopted by the scientific community of ion beam analysis for the simulation and interpretation of nuclear scattering techniques for material characterization. Taking advantage of its recognized reliability and quality of the simulations, we developed a computer program that uses multiple parallel sessions of SIMNRA to perform self-consistent analysis of data obtained by different ion beam techniques or in different experimental conditions of a given sample. In this paper, we present a result using MultiSIMNRA for a self-consistent multi-elemental analysis of a thin film produced by magnetron sputtering. The results demonstrate the potentialities of the self-consistent analysis and its feasibility using MultiSIMNRA.
Energy Technology Data Exchange (ETDEWEB)
Myrzakulov, R.; Mamyrbekova, G.K.; Nugmanova, G.N.; Yesmakhanova, K.R. [Eurasian International Center for Theoretical Physics and Department of General and Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan); Lakshmanan, M., E-mail: lakshman@cnld.bdu.ac.in [Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirapalli 620 024 (India)
2014-06-13
Motion of curves and surfaces in R{sup 3} lead to nonlinear evolution equations which are often integrable. They are also intimately connected to the dynamics of spin chains in the continuum limit and integrable soliton systems through geometric and gauge symmetric connections/equivalence. Here we point out the fact that a more general situation in which the curves evolve in the presence of additional self-consistent vector potentials can lead to interesting generalized spin systems with self-consistent potentials or soliton equations with self-consistent potentials. We obtain the general form of the evolution equations of underlying curves and report specific examples of generalized spin chains and soliton equations. These include principal chiral model and various Myrzakulov spin equations in (1+1) dimensions and their geometrically equivalent generalized nonlinear Schrödinger (NLS) family of equations, including Hirota–Maxwell–Bloch equations, all in the presence of self-consistent potential fields. The associated gauge equivalent Lax pairs are also presented to confirm their integrability. - Highlights: • Geometry of continuum spin chain with self-consistent potentials explored. • Mapping on moving space curves in R{sup 3} in the presence of potential fields carried out. • Equivalent generalized nonlinear Schrödinger (NLS) family of equations identified. • Integrability of identified nonlinear systems proved by deducing appropriate Lax pairs.
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
Energy Technology Data Exchange (ETDEWEB)
Stiehler, Johannes
1995-12-15
The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)
The influence of thermodynamic self-consistency on the phase behaviour of symmetric binary mixtures
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.
Multiplicative renormalizability and self-consistent treatments of the Schwinger-Dyson equations
International Nuclear Information System (INIS)
Brown, N.; Dorey, N.
1989-11-01
Many approximations to the Schwinger-Dyson equations place constraints on the renormalization constants of a theory. The requirement that the solutions to the equations be multiplicatively renormalizable also places constraints on these constants. Demanding that these two sets of constraints be compatible is an important test of the self-consistency of the approximations made. We illustrate this idea by considering the equation for the fermion propagator in massless quenched quantum electrodynamics, (QED), checking the consistency of various approximations. In particular, we show that the much used 'ladder' approximation is self-consistent, provided that the coupling constant is renormalized in a particular way. We also propose another approximation which satisfies this self-consistency test, but requires that the coupling be unrenormalized, as should be the case in the full quenched approximation. This new approximation admits an exact solution, which also satisfies the renormalization group equation for the quenched approximation. (author)
Two new integrable couplings of the soliton hierarchies with self-consistent sources
International Nuclear Information System (INIS)
Tie-Cheng, Xia
2010-01-01
A kind of integrable coupling of soliton equations hierarchy with self-consistent sources associated with s-tilde l(4) has been presented (Yu F J and Li L 2009 Appl. Math. Comput. 207 171; Yu F J 2008 Phys. Lett. A 372 6613). Based on this method, we construct two integrable couplings of the soliton hierarchy with self-consistent sources by using the loop algebra s-tilde l(4). In this paper, we also point out that there are some errors in these references and we have corrected these errors and set up new formula. The method can be generalized to other soliton hierarchy with self-consistent sources. (general)
Renormalization in self-consistent approximation schemes at finite temperature I: theory
International Nuclear Information System (INIS)
Hees, H. van; Knoll, J.
2001-07-01
Within finite temperature field theory, we show that truncated non-perturbative self-consistent Dyson resummation schemes can be renormalized with local counter-terms defined at the vacuum level. The requirements are that the underlying theory is renormalizable and that the self-consistent scheme follows Baym's Φ-derivable concept. The scheme generates both, the renormalized self-consistent equations of motion and the closed equations for the infinite set of counter terms. At the same time the corresponding 2PI-generating functional and the thermodynamic potential can be renormalized, in consistency with the equations of motion. This guarantees the standard Φ-derivable properties like thermodynamic consistency and exact conservation laws also for the renormalized approximation scheme to hold. The proof uses the techniques of BPHZ-renormalization to cope with the explicit and the hidden overlapping vacuum divergences. (orig.)
Thermodynamically self-consistent integral equations and the structure of liquid metals
International Nuclear Information System (INIS)
Pastore, G.; Kahl, G.
1987-01-01
We discuss the application of the new thermodynamically self-consistent integral equations for the determination of the structural properties of liquid metals. We present a detailed comparison of the structure (S(q) and g(r)) for models of liquid alkali metals as obtained from two thermodynamically self-consistent integral equations and some published exact computer simulation results; the range of states extends from the triple point to the expanded metal. The theories which only impose thermodynamic self-consistency without any fitting of external data show an excellent agreement with the simulation results, thus demonstrating that this new type of integral equation is definitely superior to the conventional ones (hypernetted chain, Percus-Yevick, mean spherical approximation, etc). (author)
Pala, M. G.; Esseni, D.
2018-03-01
This paper presents the theory, implementation, and application of a quantum transport modeling approach based on the nonequilibrium Green's function formalism and a full-band empirical pseudopotential Hamiltonian. We here propose to employ a hybrid real-space/plane-wave basis that results in a significant reduction of the computational complexity compared to a full plane-wave basis. To this purpose, we provide a theoretical formulation in the hybrid basis of the quantum confinement, the self-energies of the leads, and the coupling between the device and the leads. After discussing the theory and the implementation of the new simulation methodology, we report results for complete, self-consistent simulations of different electron devices, including a silicon Esaki diode, a thin-body silicon field effect transistor (FET), and a germanium tunnel FET. The simulated transistors have technologically relevant geometrical features with a semiconductor film thickness of about 4 nm and a channel length ranging from 10 to 17 nm. We believe that the newly proposed formalism may find applications also in transport models based on ab initio Hamiltonians, as those employed in density functional theory methods.
Scalable real space pseudopotential density functional codes for materials in the exascale regime
Lena, Charles; Chelikowsky, James; Schofield, Grady; Biller, Ariel; Kronik, Leeor; Saad, Yousef; Deslippe, Jack
Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs, and clusters with and without spin polarization. Fully self-consistent solutions using this approach have been routinely obtained for systems with thousands of atoms. Yet, there are many systems of notable larger sizes where quantum mechanical accuracy is desired, but scalability proves to be a hindrance. Such systems include large biological molecules, complex nanostructures, or mismatched interfaces. We will present an overview of our new massively parallel algorithms, which offer improved scalability in preparation for exascale supercomputing. We will illustrate these algorithms by considering the electronic structure of a Si nanocrystal exceeding 104 atoms. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).
Self-consistent adjoint analysis for topology optimization of electromagnetic waves
Deng, Yongbo; Korvink, Jan G.
2018-05-01
In topology optimization of electromagnetic waves, the Gâteaux differentiability of the conjugate operator to the complex field variable results in the complexity of the adjoint sensitivity, which evolves the original real-valued design variable to be complex during the iterative solution procedure. Therefore, the self-inconsistency of the adjoint sensitivity is presented. To enforce the self-consistency, the real part operator has been used to extract the real part of the sensitivity to keep the real-value property of the design variable. However, this enforced self-consistency can cause the problem that the derived structural topology has unreasonable dependence on the phase of the incident wave. To solve this problem, this article focuses on the self-consistent adjoint analysis of the topology optimization problems for electromagnetic waves. This self-consistent adjoint analysis is implemented by splitting the complex variables of the wave equations into the corresponding real parts and imaginary parts, sequentially substituting the split complex variables into the wave equations with deriving the coupled equations equivalent to the original wave equations, where the infinite free space is truncated by the perfectly matched layers. Then, the topology optimization problems of electromagnetic waves are transformed into the forms defined on real functional spaces instead of complex functional spaces; the adjoint analysis of the topology optimization problems is implemented on real functional spaces with removing the variational of the conjugate operator; the self-consistent adjoint sensitivity is derived, and the phase-dependence problem is avoided for the derived structural topology. Several numerical examples are implemented to demonstrate the robustness of the derived self-consistent adjoint analysis.
International Nuclear Information System (INIS)
Holzwarth, N.A.; Matthews, G.E.; Dunning, R.B.; Tackett, A.R.; Zeng, Y.
1997-01-01
The projector augmented-wave (PAW) method was developed by Bloechl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his open-quotes soft pseudopotentialclose quotes formalism and in earlier work by Bloechl in his open-quotes generalized separable potentials,close quotes and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and dynamical studies of materials. In the present paper, we investigate the accuracy of this implementation in comparison with corresponding results obtained using pseudopotential and linearized augmented-plane-wave (LAPW) codes. We present results of calculations for the cohesive energy, equilibrium lattice constant, and bulk modulus for several representative covalent, ionic, and metallic materials including diamond, silicon, SiC, CaF 2 , fcc Ca, and bcc V. With the exception of CaF 2 , for which core-electron polarization effects are important, the structural properties of these materials are represented equally well by the PAW, LAPW, and pseudopotential formalisms. copyright 1997 The American Physical Society
Self-consistent RPA based on a many-body vacuum
International Nuclear Information System (INIS)
Jemaï, M.; Schuck, P.
2011-01-01
Self-Consistent RPA is extended in a way so that it is compatible with a variational ansatz for the ground-state wave function as a fermionic many-body vacuum. Employing the usual equation-of-motion technique, we arrive at extended RPA equations of the Self-Consistent RPA structure. In principle the Pauli principle is, therefore, fully respected. However, the correlation functions entering the RPA matrix can only be obtained from a systematic expansion in powers of some combinations of RPA amplitudes. We demonstrate for a model case that this expansion may converge rapidly.
Self-consistent Bayesian analysis of space-time symmetry studies
International Nuclear Information System (INIS)
Davis, E.D.
1996-01-01
We introduce a Bayesian method for the analysis of epithermal neutron transmission data on space-time symmetries in which unique assignment of the prior is achieved by maximisation of the cross entropy and the imposition of a self-consistency criterion. Unlike the maximum likelihood method used in previous analyses of parity-violation data, our method is freed of an ad hoc cutoff parameter. Monte Carlo studies indicate that our self-consistent Bayesian analysis is superior to the maximum likelihood method when applied to the small data samples typical of symmetry studies. (orig.)
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.
Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.
Heislbetz, Sandra; Rauhut, Guntram
2010-03-28
A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.
Generation of static solutions of self-consistent system of Einstein-Maxwell equations
International Nuclear Information System (INIS)
Anchikov, A.M.; Daishev, R.A.
1988-01-01
The theorem, according to which the static solution of the self-consistent system of the Einstein-Maxwell equations is assigned to energy static solution of the Einstein equations with the arbitrary energy-momentum tensor in the right part, is proved. As a consequence of this theorem, the way of the generation of the static solutions of the self-consistent system of the Einstein-Maxwell equations with charged dust as a source of the vacuum solutions of the Einstein equations is shown
Self-consistent cluster theory for systems with off-diagonal disorder
International Nuclear Information System (INIS)
Kaplan, T.; Leath, P.L.; Gray, L.J.; Diehl, H.W.
1980-01-01
A self-consistent cluster theory for elementary excitations in systems with diagonal, off-diagonal, and environmental disorder is presented. The theory is developed in augmented space where the configurational average over the disorder is replaced by a ground-state matrix element in a translationally invariant system. The analyticity of the resulting approximate Green's function is proved. Numerical results for the self-consistent single-site and pair approximations are presented for the vibrational and electronic properties of disordered linear chains with diagonal, off-diagonal, and environmental disorder
Self-consistent study of local and nonlocal magnetoresistance in a YIG/Pt bilayer
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.
Multi-component nuclear energy system to meet requirement of self-consistency
International Nuclear Information System (INIS)
Saito, Masaki; Artisyuk, Vladimir; Shmelev, Anotolii; Korovin, Yorii
2000-01-01
Environmental harmonization of nuclear energy technology is considered as an absolutely necessary condition in its future successful development for peaceful use. Establishment of Self-Consistent Nuclear Energy System, that simultaneously meets four requirements - energy production, fuel production, burning of radionuclides and safety, strongly relies on the neutron excess generation. Implementation of external non-fission based neutron sources into fission energy system would open the possibility of approaching Multicomponent Self-Consistent Nuclear Energy System with unlimited fuel resources, zero radioactivity release and high protection against uncontrolled proliferation of nuclear materials. (author)
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.
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...
Chaudhury, Soumini; Bhattacharjee, Pijushpani; Cowsik, Ramanath
2010-09-01
Direct detection of Weakly Interacting Massive Particle (WIMP) candidates of Dark Matter (DM) is studied within the context of a self-consistent truncated isothermal model of the finite-size dark halo of the Galaxy. The halo model, based on the ``King model'' of the phase space distribution function of collisionless DM particles, takes into account the modifications of the phase-space structure of the halo due to the gravitational influence of the observed visible matter in a self-consistent manner. The parameters of the halo model are determined by a fit to a recently determined circular rotation curve of the Galaxy that extends up to ~ 60 kpc. Unlike in the Standard Halo Model (SHM) customarily used in the analysis of the results of WIMP direct detection experiments, the velocity distribution of the WIMPs in our model is non-Maxwellian with a cut-off at a maximum velocity that is self-consistently determined by the model itself. For our halo model that provides the best fit to the rotation curve data, the 90% C.L. upper limit on the WIMP-nucleon spin-independent cross section from the recent results of the CDMS-II experiment, for example, is ~ 5.3 × 10-8 pb at a WIMP mass of ~ 71 GeV. We also find, using the original 2-bin annual modulation amplitude data on the nuclear recoil event rate seen in the DAMA experiment, that there exists a range of small WIMP masses, typically ~ 2-16 GeV, within which DAMA collaboration's claimed annual modulation signal purportedly due to WIMPs is compatible with the null results of other experiments. These results, based as they are on a self-consistent model of the dark matter halo of the Galaxy, strengthen the possibility of low-mass (lsim10 GeV) WIMPs as a candidate for dark matter as indicated by several earlier studies performed within the context of the SHM. A more rigorous analysis using DAMA bins over smaller intervals should be able to better constrain the ``DAMA regions'' in the WIMP parameter space within the context of
Self-consistent Ginzburg-Landau theory for transport currents in superconductors
DEFF Research Database (Denmark)
Ögren, Magnus; Sørensen, Mads Peter; Pedersen, Niels Falsig
2012-01-01
We elaborate on boundary conditions for Ginzburg-Landau (GL) theory in the case of external currents. We implement a self-consistent theory within the finite element method (FEM) and present numerical results for a two-dimensional rectangular geometry. We emphasize that our approach can in princi...... in principle also be used for general geometries in three-dimensional superconductors....
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)
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.
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.
International Nuclear Information System (INIS)
Cafiero, Mauricio; Gonzalez, Carlos
2005-01-01
We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials
Self-consistent-field calculations of proteinlike incorporations in polyelectrolyte complex micelles
Lindhoud, S.; Cohen Stuart, M.A.; Norde, W.; Leermakers, F.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
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.
Integrating the Toda Lattice with Self-Consistent Source via Inverse Scattering Method
International Nuclear Information System (INIS)
Urazboev, Gayrat
2012-01-01
In this work, there is shown that the solutions of Toda lattice with self-consistent source can be found by the inverse scattering method for the discrete Sturm-Liuville operator. For the considered problem the one-soliton solution is obtained.
International Nuclear Information System (INIS)
Kaplan, T.; Gray, L.J.
1984-01-01
The self-consistent approximation of Kaplan, Leath, Gray, and Diehl is applied to models for substitutional random alloys with muffin-tin potentials. The particular advantage of this approximation is that, in addition to including cluster scattering, the muffin-tin potentials in the alloy can depend on the occupation of the surrounding sites (i.e., environmental disorder is included)
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
The accuracy of the time-dependent self-consistent-field approximation for inelastic collisions
DEFF Research Database (Denmark)
Henriksen, Niels Engholm; Billing, Gert D.; Hansen, Flemming Yssing
1992-01-01
We study the accuracy of the time-dependent self-consistent-field approximation for collinear inelastic collisions between an atom and a diatomic molecule. Individual state-to-state transition probabilities, total energy transfer. and the global description of the wavefunction is considered...
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
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)
Lauw, Y.; Leermakers, F.A.M.; Cohen Stuart, M.A.
2007-01-01
The persistence length of a wormlike micelle composed of ionic surfactants CnEmXk in an aqueous solvent is predicted by means of the self-consistent-field theory where CnEm is the conventional nonionic surfactant and X-k is an additional sequence of k weakly charged (pH-dependent) segments. By
Screening effects in a polyelectrolyte brush: self-consistent-field theory
Zhulina, E.B.; Klein Wolterink, J.; Borisov, O.V.
2000-01-01
We have developed an analytical self-consistent-field (SCF) theory describing conformations of weakly charged polyelectrolyte chains tethered to the solid-liquid interface and immersed in a solution of low molecular weight salt. Depending on the density of grafting of the polyelectrolytes to the
Pressure variation of the valence band width in Ge: A self-consistent GW study
DEFF Research Database (Denmark)
Modak, Paritosh; Svane, Axel; Christensen, Niels Egede
2009-01-01
. In the present work we report results of quasiparticle self-consistent GW (QSGW) band calculations for diamond- as well as β-tin-type Ge under pressure. For both phases we find that the band width increases with pressure. For β-tin Ge this agrees with experiment and density-functional theory, but for diamond Ge...
Self-consistent calculation of steady-state creep and growth in textured zirconium
International Nuclear Information System (INIS)
Tome, C.N.; So, C.B.; Woo, C.H.
1993-01-01
Irradiation creep and growth in zirconium alloys result in anisotropic dimensional changes relative to the crystallographic axis in each individual grain. Several methods have been attempted to model such dimensional changes, taking into account the development of intergranular stresses. In this paper, we compare the predictions of several such models, namely the upper-bound, the lower-bound, the isotropic K* self-consistent (analytical) and the fully self-consistent (numerical) models. For given single-crystal creep compliances and growth factors, the polycrystal compliances predicted by the upper- and lower-bound models are unreliable. The predictions of the two self-consistent approaches are usually similar. The analytical isotropic K* approach is simple to implement and can be used to estimate the creep and growth rates of the polycrystal in many cases. The numerical fully self-consistent approach should be used when an accurate prediction of polycrystal creep is required, particularly for the important case of a closed-end internally pressurized tube. In most cases, the variations in grain shape introduce only minor corrections to the behaviour of polycrystalline materials. (author)
Self-consistent field theory of protein adsorption in a non-Gaussian polyelectrolyte brush
Biesheuvel, P.M.; Leermakers, F.A.M.; Stuart, M.A.C.
2006-01-01
To describe adsorption of globular protein molecules in a polyelectrolyte brush we use the strong-stretching approximation of the Edwards self-consistent field equation, combined with corrections for a non-Gaussian brush. To describe chemical potentials in this mixture of (globular) species of
Martínez-Veracoechea, Francisco J.; Escobedo, Fernando A.
2009-01-01
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
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.)
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
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.
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.
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
Self-Consistent Scheme for Spike-Train Power Spectra in Heterogeneous Sparse Networks.
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
Self-Consistent Scheme for Spike-Train Power Spectra in Heterogeneous Sparse Networks
Directory of Open Access Journals (Sweden)
Rodrigo F. O. Pena
2018-03-01
Full Text Available 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
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
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.
Macroscopic self-consistent model for external-reflection near-field microscopy
International Nuclear Information System (INIS)
Berntsen, S.; Bozhevolnaya, E.; Bozhevolnyi, S.
1993-01-01
The self-consistent macroscopic approach based on the Maxwell equations in two-dimensional geometry is developed to describe tip-surface interaction in external-reflection near-field microscopy. The problem is reduced to a single one-dimensional integral equation in terms of the Fourier components of the field at the plane of the sample surface. This equation is extended to take into account a pointlike scatterer placed on the sample surface. The power of light propagating toward the detector as the fiber mode is expressed by using the self-consistent field at the tip surface. Numerical results for trapezium-shaped tips are presented. The authors show that the sharper tip and the more confined fiber mode result in better resolution of the near-field microscope. Moreover, it is found that the tip-surface distance should not be too small so that better resolution is ensured. 14 refs., 10 figs
Self-consistent theory of hadron-nucleus scattering. Application to pion physics
International Nuclear Information System (INIS)
Johnson, M.B.
1980-01-01
The requirement of using self-consistent amplitudes to evaluate microscopically the scattering of strongly interacting particles from nuclei is developed. Application of the idea to a simple model of pion-nucleus scattering is made. Numerical results indicate that the expansion of the optical potential converges when evaluated in terms of fully self-consistent quantities. A comparison of the results to a recent determination of the spreading interaction in the phenomenological isobar-hole model shows that the theory accounts for the sign and magnitude of the real and imaginary part of the spreading interaction with no adjusted parameters. The self-consistnt theory has a strong density dependence, and the consequences of this for pion-nucleus scattering are discussed. 18 figures, 1 table
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...... the memory used by the largest nonrelativistic calculation in the equivalent basis, due to the complex arithmetic. The feasibility of the calculations is then determined more by the disk space for storage of integrals and N-particle expansion vectors....
Self-consistent model calculations of the ordered S-matrix and the cylinder correction
International Nuclear Information System (INIS)
Millan, J.
1977-11-01
The multiperipheral ordered bootstrap of Rosenzweig and Veneziano is studied by using dual triple Regge couplings exhibiting the required threshold behavior. In the interval -0.5 less than or equal to t less than or equal to 0.8 GeV 2 self-consistent reggeon couplings and propagators are obtained for values of Regge slopes and intercepts consistent with the physical values for the leading natural-parity Regge trajectories. Cylinder effects on planar pole positions and couplings are calculated. By use of an unsymmetrical planar π--rho reggeon loop model, self-consistent solutions are obtained for the unnatural-parity mesons in the interval -0.5 less than or equal to t less than or equal to 0.6 GeV 2 . The effects of other Regge poles being neglected, the model gives a value of the π--eta splitting consistent with experiment. 24 figures, 1 table, 25 references
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.
Communication: A difference density picture for the self-consistent field ansatz
Energy Technology Data Exchange (ETDEWEB)
Parrish, Robert M.; Liu, Fang; Martínez, Todd J., E-mail: toddjmartinez@gmail.com [Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)
2016-04-07
We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.
Communication: A difference density picture for the self-consistent field ansatz
International Nuclear Information System (INIS)
Parrish, Robert M.; Liu, Fang; Martínez, Todd J.
2016-01-01
We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.
Communication: A difference density picture for the self-consistent field ansatz
Parrish, Robert M.; Liu, Fang; Martínez, Todd J.
2016-04-01
We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.
Liang, Y Y; Chen, H; Mizuseki, H; Kawazoe, Y
2011-04-14
We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated.
Self-consistent field theory based molecular dynamics with linear system-size scaling
Energy Technology Data Exchange (ETDEWEB)
Richters, Dorothee [Institute of Mathematics and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz (Germany); Kühne, Thomas D., E-mail: kuehne@uni-mainz.de [Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz (Germany); Technical and Macromolecular Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn (Germany)
2014-04-07
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.
Self-consistent simulation studies of periodically focused intense charged-particle beams
International Nuclear Information System (INIS)
Chen, C.; Jameson, R.A.
1995-01-01
A self-consistent two-dimensional model is used to investigate intense charged-particle beam propagation through a periodic solenoidal focusing channel, particularly in the regime in which there is a mismatch between the beam and the focusing channel. The present self-consistent studies confirm that mismatched beams exhibit nonlinear resonances and chaotic behavior in the envelope evolution, as predicted by an earlier envelope analysis [C. Chen and R. C. Davidson, Phys. Rev. Lett. 72, 2195 (1994)]. Transient effects due to emittance growth are studied, and halo formation is investigated. The halo size is estimated. The halo characteristics for a periodic focusing channel are found to be qualitatively the same as those for a uniform focusing channel. A threshold condition is obtained numerically for halo formation in mismatched beams in a uniform focusing channel, which indicates that relative envelope mismatch must be kept well below 20% to prevent space-charge-dominated beams from developing halos
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
Self-consistent quasi-particle RPA for the description of superfluid Fermi systems
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.
Self-consistent electric field effect on electron transport of ECH plasmas
International Nuclear Information System (INIS)
Chan, V.S.; Murakami, S.
1999-02-01
An algorithm is proposed which treats the ECH generated potential in a self-consistent way, by extending the Monte-Carlo Fokker-Planck method used by Murakami [S. Murakami et al., Proc. 17th IAEA Fusion Energy Conference, Yokohama, 1998 (International Atomic Energy Agency, Vienna, in press), paper CN-69/TH2/1]. The additional physics is expected to influence the transport of both thermal and suprathermal electrons in a helical toroidal system. (author)
Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport
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...
Self-consistent electronic structure of a model stage-1 graphite acceptor intercalate
International Nuclear Information System (INIS)
Campagnoli, G.; Tosatti, E.
1981-04-01
A simple but self-consistent LCAO scheme is used to study the π-electronic structure of an idealized stage-1 ordered graphite acceptor intercalate, modeled approximately on C 8 AsF 5 . The resulting non-uniform charge population within the carbon plane, band structure, optical and energy loss properties are discussed and compared with available spectroscopic evidence. The calculated total energy is used to estimate migration energy barriers, and the intercalate vibration mode frequency. (author)
Calculating beta decay in the deformed self-consistent quasiparticle random phase approximation
Energy Technology Data Exchange (ETDEWEB)
Engel, Jonathan, E-mail: engelj@physics.unc.edu [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255 (United States); Mustonen, M. T., E-mail: mika.mustonen@yale.edu [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255 (United States); Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, CT 06052 (United States)
2016-06-21
We discuss a recent global calculation of beta-decay rates in the self-consistent Skyrme quasiparticle random phase approximation (QRPA), with axially symmetric nuclear deformation treated explicitly. The calculation makes makes use of the finite-amplitude method, first proposed by Nakatsukasa and collaborators, to reduce computation time. The results are comparable in quality to those of several other global QRPA calculations. The QRPA may have reached the limit of its accuracy.
Self-consistent Analysis of Three-dimensional Uniformly Charged Ellipsoid with Zero Emittance
International Nuclear Information System (INIS)
Batygin, Yuri K.
2001-01-01
A self-consistent treatment of a three-dimensional ellipsoid with negligible emittance in time-dependent external field is performed. Envelope equations describing the evolution of an ellipsoid boundary are discussed. For a complete model it is required that the initial particle momenta be a linear function of the coordinates. Numerical example and verification of the problem by a 3-dimensional particle-in-cell simulations are given
Link between self-consistent pressure profiles and electron internal transport barriers in tokamaks
Energy Technology Data Exchange (ETDEWEB)
Razumova, K A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Andreev, V F [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Donne, A J H [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Hogeweij, G M D [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Lysenko, S E [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Shelukhin, D A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Spakman, G W [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Vershkov, V A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Zhuravlev, V A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation)
2006-09-15
Tokamak plasmas have a tendency to self-organization: the plasma pressure profiles obtained in different operational regimes and even in various tokamaks may be represented by a single typical curve, called the self-consistent pressure profile. About a decade ago local zones with enhanced confinement were discovered in tokamak plasmas. These zones are referred to as internal transport barriers (ITBs) and they can act on the electron and/or ion fluid. Here the pressure gradients can largely exceed the gradients dictated by profile consistency. So the existence of ITBs seems to be in contradiction with the self-consistent pressure profiles (this is also often referred to as profile resilience or profile stiffness). In this paper we will discuss the interplay between profile consistency and ITBs. A summary of the cumulative information obtained from T-10, RTP and TEXTOR is given, and a coherent explanation of the main features of the observed phenomena is suggested. Both phenomena, the self-consistent profile and ITB, are connected with the density of rational magnetic surfaces, where the turbulent cells are situated. The distance between these cells determines the level of their interaction, and therefore the level of the turbulent transport. This process regulates the plasma pressure profile. If the distance is wide, the turbulent flux may be diminished and the ITB may be formed. In regions with rarefied surfaces the steeper pressure gradients are possible without instantaneously inducing pressure driven instabilities, which force the profiles back to their self-consistent shapes. Also it can be expected that the ITB region is wider for lower dq/d{rho} (more rarefied surfaces)
Self consistent MHD modeling of the solar wind from coronal holes with distinct geometries
Stewart, G. A.; Bravo, S.
1995-01-01
Utilizing an iterative scheme, a self-consistent axisymmetric MHD model for the solar wind has been developed. We use this model to evaluate the properties of the solar wind issuing from the open polar coronal hole regions of the Sun, during solar minimum. We explore the variation of solar wind parameters across the extent of the hole and we investigate how these variations are affected by the geometry of the hole and the strength of the field at the coronal base.
Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport
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.
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.)
Self-consistent atmosphere modeling with cloud formation for low-mass stars and exoplanets
Juncher, Diana; Jørgensen, Uffe G.; Helling, Christiane
2017-12-01
Context. Low-mass stars and extrasolar planets have ultra-cool atmospheres where a rich chemistry occurs and clouds form. The increasing amount of spectroscopic observations for extrasolar planets requires self-consistent model atmosphere simulations to consistently include the formation processes that determine cloud formation and their feedback onto the atmosphere. Aims: Our aim is to complement the MARCS model atmosphere suit with simulations applicable to low-mass stars and exoplanets in preparation of E-ELT, JWST, PLATO and other upcoming facilities. Methods: The MARCS code calculates stellar atmosphere models, providing self-consistent solutions of the radiative transfer and the atmospheric structure and chemistry. We combine MARCS with a kinetic model that describes cloud formation in ultra-cool atmospheres (seed formation, growth/evaporation, gravitational settling, convective mixing, element depletion). Results: We present a small grid of self-consistently calculated atmosphere models for Teff = 2000-3000 K with solar initial abundances and log (g) = 4.5. Cloud formation in stellar and sub-stellar atmospheres appears for Teff day-night energy transport and no temperature inversion.
Quasiparticle self-consistent GW method for the spectral properties of complex materials.
Bruneval, Fabien; Gatti, Matteo
2014-01-01
The GW approximation to the formally exact many-body perturbation theory has been applied successfully to materials for several decades. Since the practical calculations are extremely cumbersome, the GW self-energy is most commonly evaluated using a first-order perturbative approach: This is the so-called G 0 W 0 scheme. However, the G 0 W 0 approximation depends heavily on the mean-field theory that is employed as a basis for the perturbation theory. Recently, a procedure to reach a kind of self-consistency within the GW framework has been proposed. The quasiparticle self-consistent GW (QSGW) approximation retains some positive aspects of a self-consistent approach, but circumvents the intricacies of the complete GW theory, which is inconveniently based on a non-Hermitian and dynamical self-energy. This new scheme allows one to surmount most of the flaws of the usual G 0 W 0 at a moderate calculation cost and at a reasonable implementation burden. In particular, the issues of small band gap semiconductors, of large band gap insulators, and of some transition metal oxides are then cured. The QSGW method broadens the range of materials for which the spectral properties can be predicted with confidence.
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.
Simulations of Tokamak Edge Turbulence Including Self-Consistent Zonal Flows
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.
Simulations of Turbulence in Tokamak Edge and Effects of Self-Consistent Zonal Flows
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.
Exciton spectrum of surface-corrugated quantum wells: the adiabatic self-consistent approach
International Nuclear Information System (INIS)
Atenco A, N.; Perez R, F.; Makarov, N.M.
2005-01-01
A theory for calculating the relaxation frequency ν and the shift δ ω of exciton resonances in quantum wells with finite potential barriers and adiabatic surface disorder is developed. The adiabaticity implies that the correlation length R C for the well width fluctuations is much larger than the exciton radius a 0 (R C >> a 0 ). Our theory is based on the self-consistent Green's function method, and therefore takes into account the inherent action of the exciton scattering on itself. The self-consistent approach is shown to describe quantitatively the sharp exciton resonance. It also gives the qualitatively correct resonance picture for the transition to the classical limit, as well as within the domain of the classical limit itself. We present and analyze results for h h-exciton in a GaAs quantum well with Al 0.3 Ga 0.7 As barriers. It is established that the self-consistency and finite height of potential barriers significantly influence on the line-shape of exciton resonances, and make the values of ν and δ ω be quite realistic. In particular, the relaxation frequency ν for the ground-state resonance has a broad, almost symmetric maximum near the resonance frequency ω 0 , while the surface-induced resonance shift δ ω vanishes near ω 0 , and has different signs on the sides of the exciton resonance. (Author) 43 refs., 4 figs
Ziaei, Vafa; Bredow, Thomas
2018-05-01
An accurate theoretical prediction of ionization potential (IP) and electron affinity (EA) is key in understanding 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 (2018 Nat. Commun. 9 247) 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 values by Gaiduk et al (2018 Nat. Commun. 9 247) 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 the Bethe–Salpeter equation (BSE). Only within such a self-consistent approach a simultanously accurate prediction of IP, EA, Eg, Eb is possible.
Self-consistency of a heterogeneous continuum porous medium representation of a fractured medium
International Nuclear Information System (INIS)
Hoch, A.R.; Jackson, C.P.; Todman, S.
1998-01-01
For many of the rocks that are, or have been, under investigation as potential host rocks for a radioactive waste repository, groundwater flow is considered to take place predominantly through discontinuities such as fractures. Although models of networks of discrete features (DFN models) would be the most realistic models for such rocks, calculations on large length scales would not be computationally practicable. A possible approach would be to use heterogeneous continuum porous-medium (CPM) models in which each block has an effective permeability appropriate to represent the network of features within the block. In order to build confidence in this approach, it is necessary to demonstrate that the approach is self-consistent, in the sense that if the effective permeability on a large length scale is derived using the CPM model, the result is close to the value derived directly from the underlying network model. It is also desirable to demonstrate self-consistency for the use of stochastic heterogeneous CPM models that are built as follows. The correlation structure of the effective permeability on the scale of the blocks is inferred by analysis of the effective permeabilities obtained from the underlying DFN model. Then realizations of the effective permeability within the domain of interest are generated on the basis of the correlation structure, rather than being obtained directly from the underlying DFN model. A study of self-consistency is presented for two very different underlying DFN models: one based on the properties of the Borrowdale Volcanic Group at Sellafield, and one based on the properties of the granite at Aespoe in Sweden. It is shown that, in both cases, the use of heterogeneous CPM models based directly on the DFN model is self-consistent, provided that care is taken in the evaluation of the effective permeability for the DFN models. It is also shown that the use of stochastic heterogeneous CPM models based on the correlation structure of the
Directory of Open Access Journals (Sweden)
Benjamin eDummer
2014-09-01
Full Text Available 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, J. Comp. Neurosci. 2000 and show that in the asynchronous regime close to a state of balanced synaptic input from the network, our iterative schemes provide excellent approximations to the autocorrelation of spike trains in the recurrent network.
Elizondo-Aguilera, L. F.; Zubieta Rico, P. F.; Ruiz-Estrada, H.; Alarcón-Waess, O.
2014-11-01
A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, Fl m ,l m(k ,t ) and Flm ,l m S(k ,t ) , are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density nl m(k ,t ) and the translational (α =T ) and rotational (α =R ) current densities jlm α(k ,t ) . Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by Sl m ,l m(k ) . Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γT and γR, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states.
Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.
Ismail-Beigi, Sohrab
2017-09-27
The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.
Self-consistent green function calculations for isospin asymmetric nuclear matter
International Nuclear Information System (INIS)
Mansour, Hesham; Gad, Khalaf; Hassaneen, Khaled S.A.
2010-01-01
The one-body potentials for protons and neutrons are obtained from the self-consistent Green-function calculations of asymmetric nuclear matter, in particular their dependence on the degree of proton/neutron asymmetry. Results of the binding energy per nucleon as a function of the density and asymmetry parameter are presented for the self-consistent Green function approach using the CD-Bonn potential. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The contribution of the hole-hole terms leads to a repulsive contribution to the energy per nucleon which increases with the nuclear density. The incompressibility for asymmetric nuclear matter has been also investigated in the framework of the self-consistent Green-function approach using the CD-Bonn potential. The behavior of the incompressibility is studied for different values of the nuclear density and the neutron excess parameter. The nuclear symmetry potential at fixed nuclear density is also calculated and its value decreases with increasing the nucleon energy. In particular, the nuclear symmetry potential at saturation density changes from positive to negative values at nucleon kinetic energy of about 200 MeV. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The proton/neutron effective mass splitting in neutron-rich matter has been studied. The predicted isospin splitting of the proton/neutron effective mass splitting in neutron-rich matter is such that m n * ≥ m p * . (author)
Elizondo-Aguilera, L F; Zubieta Rico, P F; Ruiz-Estrada, H; Alarcón-Waess, O
2014-11-01
A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, F_{lm,lm}(k,t) and F_{lm,lm}^{S}(k,t), are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density n_{lm}(k,t) and the translational (α=T) and rotational (α=R) current densities j_{lm}^{α}(k,t). Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by S_{lm,lm}(k). Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γ_{T} and γ_{R}, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states.
Exciton spectrum of surface-corrugated quantum wells: the adiabatic self-consistent approach
Energy Technology Data Exchange (ETDEWEB)
Atenco A, N.; Perez R, F. [lnstituto de Fisica, Universidad Autonoma de Puebla, A.P. J-48, 72570 Puebla (Mexico); Makarov, N.M. [lnstituto de Ciencias, Universidad Autonoma de Puebla, Priv. 17 Norte No 3417, Col. San Miguel Hueyotlipan, 72050 Puebla (Mexico)
2005-07-01
A theory for calculating the relaxation frequency {nu} and the shift {delta} {omega} of exciton resonances in quantum wells with finite potential barriers and adiabatic surface disorder is developed. The adiabaticity implies that the correlation length R{sub C} for the well width fluctuations is much larger than the exciton radius a{sub 0} (R{sub C} >> a{sub 0}). Our theory is based on the self-consistent Green's function method, and therefore takes into account the inherent action of the exciton scattering on itself. The self-consistent approach is shown to describe quantitatively the sharp exciton resonance. It also gives the qualitatively correct resonance picture for the transition to the classical limit, as well as within the domain of the classical limit itself. We present and analyze results for h h-exciton in a GaAs quantum well with Al{sub 0.3} Ga{sub 0.7}As barriers. It is established that the self-consistency and finite height of potential barriers significantly influence on the line-shape of exciton resonances, and make the values of {nu} and {delta} {omega} be quite realistic. In particular, the relaxation frequency {nu} for the ground-state resonance has a broad, almost symmetric maximum near the resonance frequency {omega}{sub 0}, while the surface-induced resonance shift {delta} {omega} vanishes near {omega}{sub 0}, and has different signs on the sides of the exciton resonance. (Author) 43 refs., 4 figs.
RPA method based on the self-consistent cranking model for 168Er and 158Dy
International Nuclear Information System (INIS)
Kvasil, J.; Cwiok, S.; Chariev, M.M.; Choriev, B.
1983-01-01
The low-lying nuclear states in 168 Er and 158 Dy are analysed within the random phase approximation (RPA) method based on the self-consistent cranking model (SCCM). The moment of inertia, the value of chemical potential, and the strength constant k 1 have been obtained from the symmetry condition. The pairing strength constants Gsub(tau) have been determined from the experimental values of neutron and proton pairing energies for nonrotating nuclei. A quite good agreement with experimental energies of states with positive parity was obtained without introducing the two-phonon vibrational states
Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations
Directory of Open Access Journals (Sweden)
Matt Challacombe
2014-03-01
Full Text Available A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper 2001 (J. Phys. B. Dual channel, quasi-independent non-linear optimization of these quotients is found to yield convergence rates approaching those of the best case (single channel Tamm-Dancoff approximation. This formulation is variational with respect to matrix truncation, admitting linear scaling solution of the matrix-eigenvalue problem, which is demonstrated for bulk excitons in the polyphenylene vinylene oligomer and the (4,3 carbon nanotube segment.
Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides
Das, Suvadip; Coulter, John E.; Manousakis, Efstratios
2014-01-01
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides MnO, CoO, and NiO in their undistorted rock-salt structure within a fully iterated quasiparticle self-consistent GW (QPscGW) scheme. We study the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a f...
Self-consistent study of nuclei far from stability with the energy density method
Tondeur, F
1981-01-01
The self-consistent energy density method has been shown to give good results with a small number of parameters for the calculation of nuclear masses, radii, deformations, neutron skins, shell and sub- shell effects. It is here used to study the properties of nuclei far from stability, like densities, shell structure, even-odd mass differences, single-particle potentials and nuclear deformations. A few possible consequences of the results for astrophysical problems are briefly considered. The predictions of the model in the super- heavy region are summarised. (34 refs).
Pathological behavior of the open-shell restricted self-consistent-field equations
International Nuclear Information System (INIS)
Moscardo, F.; Alvarez-Collado, J.R.
1979-01-01
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
Self-consistent description of dipole states taking into account the one-particle continuum
International Nuclear Information System (INIS)
Gareev, F.A.; Ershov, S.N.; Pyatov, N.I.; Fayans, S.A.; Salamov, D.I.
1981-01-01
A self-consistent translationally invariant model with separable effective interactions is used to describe the dipole excitations of spherical nuclei. The equations for the effective field are solved in the coordinate representation, taking the one-particle continuum into account exactly. This makes it possible to obtain the escape widths of excitations with energy above the nucleon-emission threshold. We calculate the energies, B(E1), strength functions, escape widths, and transition densities of the dipole states for a number of light and heavy nuclei
Self-consistency in the phonon space of the particle-phonon coupling model
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.
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
General variational many-body theory with complete self-consistency for trapped bosonic systems
International Nuclear Information System (INIS)
Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.
2006-01-01
In this work we develop a complete variational many-body theory for a system of N trapped bosons interacting via a general two-body potential. The many-body solution of this system is expanded over orthogonal many-body basis functions (configurations). In this theory both the many-body basis functions and the respective expansion coefficients are treated as variational parameters. The optimal variational parameters are obtained self-consistently by solving a coupled system of noneigenvalue--generally integro-differential--equations to get the one-particle functions and by diagonalizing the secular matrix problem to find the expansion coefficients. We call this theory multiconfigurational Hartree theory for bosons or MCHB(M), where M specifies explicitly the number of one-particle functions used to construct the configurations. General rules for evaluating the matrix elements of one- and two-particle operators are derived and applied to construct the secular Hamiltonian matrix. We discuss properties of the derived equations. We show that in the limiting cases of one configuration the theory boils down to the well-known Gross-Pitaevskii and the recently developed multi-orbital mean fields. The invariance of the complete solution with respect to unitary transformations of the one-particle functions is utilized to find the solution with the minimal number of contributing configurations. In the second part of our work we implement and apply the developed theory. It is demonstrated that for any practical computation where the configurational space is restricted, the description of trapped bosonic systems strongly depends on the choice of the many-body basis set used, i.e., self-consistency is of great relevance. As illustrative examples we consider bosonic systems trapped in one- and two-dimensional symmetric and asymmetric double well potentials. We demonstrate that self-consistency has great impact on the predicted physical properties of the ground and excited states
Self-consistent particle distribution of a bunched beam in RF field
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.
Resonance shifts and spill-out effects in self-consistent hydrodynamic nanoplasmonics
DEFF Research Database (Denmark)
Toscano, Giuseppe; Straubel, Jakob; Kwiatkowski, Alexander
2015-01-01
The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where surface effects due to electron density spill-out in free...... space cannot be neglected. Here we address the fundamental question whether the description of surface effects in plasmonics necessarily requires a fully quantum-mechanical ab initio approach. We present a self-consistent hydrodynamic model (SC-HDM), where both the ground state and the excited state...
A simple model of the plasma deflagration gun including self-consistent electric and magnetic fields
International Nuclear Information System (INIS)
Enloe, C.L.; Reinovsky, R.E.
1985-01-01
At the Air Force Weapons Laboratory, interest has continued for some time in energetic plasma injectors. A possible scheme for such a device is the plasma deflagration gun. When the question arose whether it would be possible to scale a deflagration gun to the multi-megajoule energy level, it became clear that a scaling law which described the fun as a circuit element and allowed one to confidently scale gun parameters would be required. The authors sought to develop a scaling law which self-consistently described the current, magnetic field, and velocity profiles in the gun. They based this scaling law on plasma parameters exclusively, abandoning the fluid approach
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
International Nuclear Information System (INIS)
Pakter, R.; Schneider, R.S.; Rizzato, F.B.
1993-01-01
The cyclotron-resonance laser accelerator (CRLA), where a coherent electromagnetic wave may transfer a large amount of energy to a beam of electrons gravitating in a guide magnetic field is studied. This large amount of transferred energy takes place due to the autoresonance mechanism where, under some ideal conditions, an initial wave-particle synchronism is self-sustained throughout the accelerating period. An improved analysis of the mentioned self-consistent wave-particle interaction, taking into account a possible frequency mismatch between wave and particles. It is also shown how the frequency mismatch can compensate the dispersion effects. (L.C.J.A.)
A self-consistent nodal method in response matrix formalism for the multigroup diffusion equations
International Nuclear Information System (INIS)
Malambu, E.M.; Mund, E.H.
1996-01-01
We develop a nodal method for the multigroup diffusion equations, based on the transverse integration procedure (TIP). The efficiency of the method rests upon the convergence properties of a high-order multidimensional nodal expansion and upon numerical implementation aspects. The discrete 1D equations are cast in response matrix formalism. The derivation of the transverse leakage moments is self-consistent i.e. does not require additional assumptions. An outstanding feature of the method lies in the linear spatial shape of the local transverse leakage for the first-order scheme. The method is described in the two-dimensional case. The method is validated on some classical benchmark problems. (author)
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
-level emitters are solved numerically. Phenomenological pure dephasing and incoherent pumping is added to the optical Bloch equations to allow for a dynamical lasing regime, but the cavity-mediated radiative dynamics and gain coupling of each QD dipole (artificial atom) is contained self-consistently within......-mode to multimode lasing is also observed, depending on the spectral peak frequency of the QD ensemble. Using a statistical modal analysis of the average decay rates, we also show how the average radiative decay rate decreases as a function of cavity size. In addition, we investigate the role of structural disorder...
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.
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
Homogenization of Periodic Masonry Using Self-Consistent Scheme and Finite Element Method
Kumar, Nitin; Lambadi, Harish; Pandey, Manoj; Rajagopal, Amirtham
2016-01-01
Masonry is a heterogeneous anisotropic continuum, made up of the brick and mortar arranged in a periodic manner. Obtaining the effective elastic stiffness of the masonry structures has been a challenging task. In this study, the homogenization theory for periodic media is implemented in a very generic manner to derive the anisotropic global behavior of the masonry, through rigorous application of the homogenization theory in one step and through a full three-dimensional behavior. We have considered the periodic Eshelby self-consistent method and the finite element method. Two representative unit cells that represent the microstructure of the masonry wall exactly are considered for calibration and numerical application of the theory.
International Nuclear Information System (INIS)
Korpa, C.L.; Lutz, M.F.M.; Technische Univ. Darmstadt
2003-06-01
We evaluate the in-medium spectral functions for pions, nucleon and isobar resonances in a self consistent and covariant manner. The calculations are based on a recently developed formulation which leads to predictions in terms of the pion-nucleon scattering phase shifts and a set of Migdal parameters describing important short range correlation effects. We do not observe any significant softening of pion modes if we insist on reasonable isobar resonance properties but predict a considerable broadening of the N(1440) and N(1520) resonances in nuclear matter. (orig.)
Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method
Directory of Open Access Journals (Sweden)
N.Yoshida
2007-09-01
Full Text Available An analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field (MOZ-SCF method is presented. MOZ-SCF theory is one of the theories to considering the solvent effects on the solute electronic structure in solution. [Yoshida N. et al., J. Chem. Phys., 2000, 113, 4974] Molecular geometries of water, formaldehyde, acetonitrile and acetone in water are optimized by analytical energy gradient formula. The results are compared with those from the polarizable continuum model (PCM, the reference interaction site model (RISM-SCF and the three dimensional (3D RISM-SCF.
International Nuclear Information System (INIS)
Dolliver, D. D.; Ordonez, C. A.
1999-01-01
The use of a Malmberg-Penning type trap with nested electric potential wells to confine overlapping antiproton and positron plasmas for the purpose of producing low temperature antihydrogen is studied. Two approaches for confining antiproton and positron plasmas with a region of overlap are considered. In one approach the two components have a large temperature difference. In the other, one of the components is in a nonequilibrium 'antishielding' plasma state. A finite differences algorithm is used to solve Poisson's equation based on a simultaneous overrelaxation numerical approach. Self-consistent numerical results for required trap potentials and possible particle density profiles are presented
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)
A self-consistent, absolute isochronal age scale for young moving groups in the solar neighbourhood
Bell, Cameron P. M.; Mamajek, Eric E.; Naylor, Tim
2015-01-01
We present a self-consistent, absolute isochronal age scale for young (< 200 Myr), nearby (< 100 pc) moving groups in the solar neighbourhood based on homogeneous fitting of semi-empirical pre-main-sequence model isochrones using the tau^2 maximum-likelihood fitting statistic of Naylor & Jeffries in the M_V, V-J colour-magnitude diagram. The final adopted ages for the groups are: 149+51-19 Myr for the AB Dor moving group, 24+/-3 Myr for the {\\beta} Pic moving group (BPMG), 45+11-7 Myr for the...
Self-consistent field theory of polymer-ionic molecule complexation
Nakamura, Issei; Shi, An-Chang
2010-01-01
A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C_(i)^(a)(kΔ)(= 0 or 1), whose average determines the number of adsorbed molecules, nBI. Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for nBI are obtained, depending...
Self-consistent assessment of Englert-Schwinger model on atomic properties
Lehtomäki, Jouko; Lopez-Acevedo, Olga
2017-12-01
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-1/5 vW 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.
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...
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.
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.
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.
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)
Non-Born-Oppenheimer trajectories with self-consistent decay of mixing
International Nuclear Information System (INIS)
Zhu Chaoyuan; Jasper, Ahren W.; Truhlar, Donald G.
2004-01-01
A semiclassical trajectory method, called the self-consistent decay of mixing (SCDM) method, is presented for the treatment of electronically nonadiabatic dynamics. The SCDM method is a modification of the semiclassical Ehrenfest (SE) method (also called the semiclassical time-dependent self-consistent-field method) that solves the problem of unphysical mixed final states by including decay-of-mixing terms in the equations for the evolution of the electronic state populations. These terms generate a force, called the decoherent force (or dephasing force), that drives the electronic component of each trajectory toward a pure state. Results for several mixed quantum-classical methods, in particular the SCDM, SE, and natural-decay-of-mixing methods and several trajectory surface hopping methods, are compared to the results of accurate quantum mechanical calculations for 12 cases involving five different fully dimensional triatomic model systems. The SCDM method is found to be the most accurate of the methods tested. The method should be useful for the simulation of photochemical reactions
Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures
Sano, Nobuyuki
2011-03-01
It has been pointed that the Coulomb interaction between the electrons is expected to be of crucial importance to predict reliable device characteristics. In particular, the device performance is greatly degraded due to the plasmon excitation represented by dynamical potential fluctuations in high-doped source and drain regions by the channel electrons. We employ the self-consistent 3D Monte Carlo (MC) simulations, which could reproduce both the correct mobility under various electron concentrations and the collective plasma waves, to study the physical impact of dynamical potential fluctuations on device performance under the Double-gate MOSFETs. The average force experienced by an electron due to the Coulomb interaction inside the device is evaluated by performing the self-consistent MC simulations and the fixed-potential MC simulations without the Coulomb interaction. Also, the band-tailing associated with the local potential fluctuations in high-doped source region is quantitatively evaluated and it is found that the band-tailing becomes strongly dependent of position in real space even inside the uniform source region. This work was partially supported by Grants-in-Aid for Scientific Research B (No. 2160160) from the Ministry of Education, Culture, Sports, Science and Technology in Japan.
Ma, Manman; Xu, Zhenli
2014-12-28
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.
Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media
Energy Technology Data Exchange (ETDEWEB)
Ma, Manman, E-mail: mmm@sjtu.edu.cn; Xu, Zhenli, E-mail: xuzl@sjtu.edu.cn [Department of Mathematics, Institute of Natural Sciences, and MoE Key Laboratory of Scientific and Engineering Computing, Shanghai Jiao Tong University, Shanghai 200240 (China)
2014-12-28
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.
A self-consistency check for unitary propagation of Hawking quanta
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.
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.
Efficient 3D/1D self-consistent integral-equation analysis of ICRH antennae
International Nuclear Information System (INIS)
Maggiora, R.; Vecchi, G.; Lancellotti, V.; Kyrytsya, V.
2004-01-01
This work presents a comprehensive account of the theory and implementation of a method for the self-consistent numerical analysis of plasma-facing ion-cyclotron resonance heating (ICRH) antenna arrays. The method is based on the integral-equation formulation of the boundary-value problem, solved via a weighted-residual scheme. The antenna geometry (including Faraday shield bars and a recess box) is fairly general and three-dimensional (3D), and the plasma is in the one-dimensional (1D) 'slab' approximation; finite-Larmor radius effects, as well as plasma density and temperature gradients, are considered. Feeding via the voltages in the access coaxial lines is self consistently accounted throughout and the impedance or scattering matrix of the antenna array obtained therefrom. The problem is formulated in both the dual space (physical) and spectral (wavenumber) domains, which allows the extraction and simple handling of the terms that slow the convergence in the spectral domain usually employed. This paper includes validation tests of the developed code against measured data, both in vacuo and in the presence of plasma. An example of application to a complex geometry is also given. (author)
An eigenvalue approach to quantum plasmonics based on a self-consistent hydrodynamics method.
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.
Self-consistent perturbed equilibrium with neoclassical toroidal torque in tokamaks
International Nuclear Information System (INIS)
Park, Jong-Kyu; Logan, Nikolas C.
2017-01-01
Toroidal torque is one of the most important consequences of non-axisymmetric fields in tokamaks. The well-known neoclassical toroidal viscosity (NTV) is due to the second-order toroidal force from anisotropic pressure tensor in the presence of these asymmetries. This work shows that the first-order toroidal force originating from the same anisotropic pressure tensor, despite having no flux surface average, can significantly modify the local perturbed force balance and thus must be included in perturbed equilibrium self-consistent with NTV. The force operator with an anisotropic pressure tensor is not self-adjoint when the NTV torque is finite and thus is solved directly for each component. This approach yields a modified, non-self-adjoint Euler-Lagrange equation that can be solved using a variety of common drift-kinetic models in generalized tokamak geometry. The resulting energy and torque integral provides a unique way to construct a torque response matrix, which contains all the information of self-consistent NTV torque profiles obtainable by applying non-axisymmetric fields to the plasma. This torque response matrix can then be used to systematically optimize non-axisymmetric field distributions for desired NTV profiles. Published by AIP Publishing.
Self-consistent collective coordinate method for large amplitude collective motions
International Nuclear Information System (INIS)
Sakata, F.; Hashimoto, Y.; Marumori, T.; Une, T.
1982-01-01
A recent development of the self-consistent collective coordinate method is described. The self-consistent collective coordinate method was proposed on the basis of the fundamental principle called the invariance principle of the Schroedinger equation. If this is formulated within a framework of the time dependent Hartree Fock (TDHF) theory, a classical version of the theory is obtained. A quantum version of the theory is deduced by formulating it within a framework of the unitary transformation method with auxiliary bosons. In this report, the discussion is concentrated on a relation between the classical theory and the quantum theory, and an applicability of the classical theory. The aim of the classical theory is to extract a maximally decoupled collective subspace out of a huge dimensional 1p - 1h parameter space introduced by the TDHF theory. An intimate similarity between the classical theory and a full quantum boson expansion method (BEM) was clarified. Discussion was concentrated to a simple Lipkin model. Then a relation between the BEM and the unitary transformation method with auxiliary bosons was discussed. It became clear that the quantum version of the theory had a strong relation to the BEM, and that the BEM was nothing but a quantum analogue of the present classical theory. The present theory was compared with the full TDHF calculation by using a simple model. (Kato, T.)
Self-consistent theory of hadron-nucleus scattering. Application to pion physics
International Nuclear Information System (INIS)
Johnson, M.B.
1981-01-01
The first part of this set of two seminars will consist of a review of several of the important accomplishments made in the last few years in the field of pion-nucleus physics. Next I discuss some questions raised by these accomplishments and show that for some very natural reasons the commonly employed theoretical methods cannot be applied to answer these questions. This situation leads to the idea of self-consistency, which is first explained in a general context. The remainder of the seminars are devoted to illustrating the idea within a simple multiple-scattering model for the case of pion scattering. An evaluation of the effectiveness of the self-consistent requirment to produce a solution to the model is made, and a few of the questions raised by recent accomplishments in the field of pion physics are addressed in the model. Finally, the results of the model calculation are compared to experimental data and implications of the results discussed. (orig./HSI)
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.
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
A self-consistent mean field theory for diffusion in alloys
International Nuclear Information System (INIS)
Nastar, M.; Barbe, V.
2007-01-01
Starting from a microscopic model of the atomic transport via vacancies and interstitials in alloys, a self-consistent mean field (SCMF) kinetic theory yields the phenomenological coefficients L ij . In this theory, kinetic correlations are accounted for through a set of effective interactions within a non-equilibrium distribution function of the system. The introduction of a master equation describing the evolution with time of the distribution function and its moments leads to general self-consistent kinetic equations. The L ij of a face centered cubic alloy are calculated using the kinetic equations of Nastar (M. Nastar, Philos. Mag., 2005, 85, 3767, ref. 1) derived from a microscopic broken bond model of the vacancy jump frequency. A first approximation leads to an analytical expression of the L ij and a second approximation to a better agreement with the Monte Carlo simulations. A change of sign of the L ij is studied as a function of the microscopic parameters of the jump frequency. The L ij of a cubic centered alloy obtained for the complex diffusion mechanism of the dumbbell configuration of the interstitial are used to study the effect of an on-site rotation of the dumbbell on the transport. (authors)
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%
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)
Arneitz, P.; Leonhardt, R.; Fabian, K.; Egli, R.
2017-12-01
Historical and paleomagnetic data are the two main sources of information about the long-term geomagnetic field evolution. Historical observations extend to the late Middle Ages, and prior to the 19th century, they consisted mainly of pure declination measurements from navigation and orientation logs. Field reconstructions going back further in time rely solely on magnetization acquired by rocks, sediments, and archaeological artefacts. The combined dataset is characterized by a strongly inhomogeneous spatio-temporal distribution and highly variable data reliability and quality. Therefore, an adequate weighting of the data that correctly accounts for data density, type, and realistic error estimates represents the major challenge for an inversion approach. Until now, there has not been a fully self-consistent geomagnetic model that correctly recovers the variation of the geomagnetic dipole together with the higher-order spherical harmonics. Here we present a new geomagnetic field model for the last 4 kyrs based on historical, archeomagnetic and volcanic records. The iterative Bayesian inversion approach targets the implementation of reliable error treatment, which allows different record types to be combined in a fully self-consistent way. Modelling results will be presented along with a thorough analysis of model limitations, validity and sensitivity.
Development of a self-consistent lightning NOx simulation in large-scale 3-D models
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.
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.
A Self Consistent Multiprocessor Space Charge Algorithm that is Almost Embarrassingly Parallel
International Nuclear Information System (INIS)
Nissen, Edward; Erdelyi, B.; Manikonda, S.L.
2012-01-01
We present a space charge code that is self consistent, massively parallelizeable, and requires very little communication between computer nodes; making the calculation almost embarrassingly parallel. This method is implemented in the code COSY Infinity where the differential algebras used in this code are important to the algorithm's proper functioning. The method works by calculating the self consistent space charge distribution using the statistical moments of the test particles, and converting them into polynomial series coefficients. These coefficients are combined with differential algebraic integrals to form the potential, and electric fields. The result is a map which contains the effects of space charge. This method allows for massive parallelization since its statistics based solver doesn't require any binning of particles, and only requires a vector containing the partial sums of the statistical moments for the different nodes to be passed. All other calculations are done independently. The resulting maps can be used to analyze the system using normal form analysis, as well as advance particles in numbers and at speeds that were previously impossible.
Self-Consistent Sources Extensions of Modified Differential-Difference KP Equation
Gegenhasi; Li, Ya-Qian; Zhang, Duo-Duo
2018-04-01
In this paper, we investigate a modified differential-difference KP equation which is shown to have a continuum limit into the mKP equation. It is also shown that the solution of the modified differential-difference KP equation is related to the solution of the differential-difference KP equation through a Miura transformation. We first present the Grammian solution to the modified differential-difference KP equation, and then produce a coupled modified differential-difference KP system by applying the source generation procedure. The explicit N-soliton solution of the resulting coupled modified differential-difference system is expressed in compact forms by using the Grammian determinant and Casorati determinant. We also construct and solve another form of the self-consistent sources extension of the modified differential-difference KP equation, which constitutes a Bäcklund transformation for the differential-difference KP equation with self-consistent sources. Supported by the National Natural Science Foundation of China under Grant Nos. 11601247 and 11605096, the Natural Science Foundation of Inner Mongolia Autonomous Region under Grant Nos. 2016MS0115 and 2015MS0116 and the Innovation Fund Programme of Inner Mongolia University No. 20161115
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
Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei
2015-03-01
Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.
Electron confinement in quantum nanostructures: Self-consistent Poisson-Schroedinger theory
International Nuclear Information System (INIS)
Luscombe, J.H.; Bouchard, A.M.; Luban, M.
1992-01-01
We compute the self-consistent electron states and confining potential, V(r,T), for laterally confined cylindrical quantum wires at a temperature T from a numerical solution of the coupled Poisson and Schroedinger (PS) equations. Finite-temperature effects are included in the electron density function, n(r,T), via the single-particle density matrix in the grand-canonical ensemble using the self-consistent bound states. We compare our results for a GaAs quantum wire with those obtained previously [J. H. Luscombe and M. Luban, Appl. Phys. Lett. 57, 61 (1990)] from a finite-temperature Thomas-Fermi (TF) approximation. We find that the TF results agree well with those of the more realistic, but also more computationally intensive PS theory, except for low temperatures or for cases where the quantum wire is almost, but not totally, depleted due to a combination of either small geometry, surface boundary conditions, or low doping concentrations. In the latter situations, the number of subbands that are populated is relatively small, and both n(r,T) and V(r,T) exhibit Friedel-type oscillations. Otherwise the TF theory, which is based on free-particle states, is remarkably accurate. We also present results for the partial electron density functions associated with the angular momentum quantum numbers, and discuss their role in populating the quantum wire
Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters
Wu, Xufen; Wang, Yougang; Feix, Martin; Zhao, HongSheng
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.
Fast, kinetically self-consistent simulation of RF modulated plasma boundary sheaths
International Nuclear Information System (INIS)
Shihab, Mohammed; Ziegler, Dennis; Brinkmann, Ralf Peter
2012-01-01
A mathematical model is presented which enables the efficient, kinetically self-consistent simulation of RF modulated plasma boundary sheaths in all technically relevant discharge regimes. It is defined on a one-dimensional geometry where a Cartesian x-axis points from the electrode or wall at x E ≡ 0 towards the plasma bulk. An arbitrary endpoint x B is chosen ‘deep in the bulk’. The model consists of a set of kinetic equations for the ions, Boltzmann's relation for the electrons and Poisson's equation for the electrical field. Boundary conditions specify the ion flux at x B and a periodically—not necessarily harmonically—modulated sheath voltage V(t) or sheath charge Q(t). The equations are solved in a statistical sense. However, it is not the well-known particle-in-cell (PIC) scheme that is employed, but an alternative iterative algorithm termed ensemble-in-spacetime (EST). The basis of the scheme is a discretization of the spacetime, the product of the domain [x E , x B ] and the RF period [0, T]. Three modules are called in a sequence. A Monte Carlo module calculates the trajectories of a large set of ions from their start at x B until they reach the electrode at x E , utilizing the potential values on the nodes of the spatio-temporal grid. A harmonic analysis module reconstructs the Fourier modes n im (x) of the ion density n i (x, t) from the calculated trajectories. A field module finally solves the Boltzmann-Poisson equation with the calculated ion densities to generate an updated set of potential values for the spatio-temporal grid. The iteration is started with the potential values of a self-consistent fluid model and terminates when the updates become sufficiently small, i.e. when self-consistency is achieved. A subsequent post-processing determines important quantities, in particular the phase-resolved and phase-averaged values of the ion energy and angular distributions and the total energy flux at the electrode. A drastic reduction of the
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
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
Geometry and time scales of self-consistent orbits in a modified SU(2) model
International Nuclear Information System (INIS)
Jezek, D.M.; Hernandez, E.S.; Solari, H.G.
1986-01-01
We investigate the time-dependent Hartree-Fock flow pattern of a two-level many fermion system interacting via a two-body interaction which does not preserve the parity symmetry of standard SU(2) models. The geometrical features of the time-dependent Hartree-Fock energy surface are analyzed and a phase instability is clearly recognized. The time evolution of one-body observables along self-consistent and exact trajectories are examined together with the overlaps between both orbits. Typical time scales for the determinantal motion can be set and the validity of the time-dependent Hartree-Fock approach in the various regions of quasispin phase space is discussed
Self-consistent Hartree-Fock RPA calculations in 208Pb
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.
Overlap function and Regge cut in a self-consistent multi-Regge model
International Nuclear Information System (INIS)
Banerjee, H.; Mallik, S.
1977-01-01
A self-consistent multi-Regge model with unit intercept for the input trajectory is presented. Violation of unitarity is avoided in the model by assuming the vanishing of the pomeron-pomeron-hadron vertex, as the mass of either pomeron tends to zero. The model yields an output Regge pole in the inelastic overlap function which for t>0 lies on the r.h.s. of the moving branch point in the complex J-plane, but for t<0 moves to unphysical sheets. The leading Regge-cut contribution to the forward diffraction amplitude can be negative, so that the total cross section predicted by the model attains a limiting value from below
Overlap function and Regge cut in a self-consistent multi-Regge model
Energy Technology Data Exchange (ETDEWEB)
Banerjee, H [Saha Inst. of Nuclear Physics, Calcutta (India); Mallik, S [Bern Univ. (Switzerland). Inst. fuer Theoretische Physik
1977-04-21
A self-consistent multi-Regge model with unit intercept for the input trajectory is presented. Violation of unitarity is avoided in the model by assuming the vanishing of the pomeron-pomeron-hadron vertex, as the mass of either pomeron tends to zero. The model yields an output Regge pole in the inelastic overlap function which for t>0 lies on the r.h.s. of the moving branch point in the complex J-plane, but for t<0 moves to unphysical sheets. The leading Regge-cut contribution to the forward diffraction amplitude can be negative, so that the total cross section predicted by the model attains a limiting value from below.
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
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
Nuclear level densities with pairing and self-consistent ground-state shell effects
Arnould, M
1981-01-01
Nuclear level density calculations are performed using a model of fermions interacting via the pairing force, and a realistic single particle potential. The pairing interaction is treated within the BCS approximation with different pairing strength values. The single particle potentials are derived in the framework of an energy-density formalism which describes self-consistently the ground states of spherical nuclei. These calculations are extended to statistically deformed nuclei, whose estimated level densities include rotational band contributions. The theoretical results are compared with various experimental data. In addition, the level densities for several nuclei far from stability are compared with the predictions of a back-shifted Fermi gas model. Such a comparison emphasizes the possible danger of extrapolating to unknown nuclei classical level density formulae whose parameter values are tailored for known nuclei. (41 refs).
Energy Technology Data Exchange (ETDEWEB)
Schlutt, M. G.; Hegna, C. C.; Sovinec, C. R. [University of Wisconsin-Madison, 1500 Engineering Dr., Madison, Wisconsin 53706 (United States); Held, E. D. [Utah State University, Logan, Utah 84322 (United States); Kruger, S. E. [Tech-X Corporation, 5621 Arapahoe Ave., Boulder, Colorado 80303 (United States)
2013-05-15
Self-consistent extended MHD framework is used to investigate nonlinear macroscopic dynamics of stellarator configurations. In these calculations, initial conditions are given by analytical 3-D vacuum solutions. Finite beta discharges in a straight stellarator are simulated. Vacuum magnetic fields are applied to produce stellarator-like rotational transform profiles with iota(0) ≤ 0.5 and iota(0) ≥ 0.5. The vacuum magnetic fields are either helically symmetric or spoiled by the presence of magnetic harmonics of incommensurate helicity. As heat is added to the system, pressure-driven instabilities are excited when a critical β is exceeded. These instabilities may grow to large amplitude and effectively terminate the discharge, or they may saturate nonlinearly as the configuration evolves. In all of these studies, anisotropic heat conduction is allowed with κ{sub ∥}/κ{sub ⊥}=10{sup 4}−10{sup 7}.
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
Energy Technology Data Exchange (ETDEWEB)
Pillet, N.; Dupuis, M.; Hupin, G.; Berger, J.F. [DAM, CEA, Arpajon (France); Robin, C. [Western Michigan University, Department of Physics, Kalamazoo, MI (United States)
2017-03-15
The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ∝ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed. (orig.)
Self-consistent neutral point current and fields from single particle dynamics
International Nuclear Information System (INIS)
Martin, R.F. Jr.
1988-01-01
In order to begin to build a global model of the magnetotail-auroral region interaction, it is of interest to understand the role of neutral points as potential centers of particle energization in the tail. In this paper, the single particle current is calculated near a magnetic neutral point with magnetotail properties. This is balanced with the Ampere's law current producing the magnetic field to obtain the self-consistent electric field for the problem. Also calculated is the current-electric field relationship and, in the regime where this relation is linear, an effective conductivity. Results for these macroscopic quantities are surprisingly similar to the values calculated for a constant normal field current sheet geometry. Application to magnetotail modeling is discussed. 11 references
Self-consistent electrostatic potential due to trapped plasma in the magnetosphere
International Nuclear Information System (INIS)
Miller, R.H.; Khazanov, G.V.
1993-01-01
The authors address the problem of the steady state confinement of plasma in a magnetic flux tube. They construct a steady state distribution function, under the assumption of no waves or collisions, using the kinematic constants of the motion, total energy and magnetic moment. The local particle densities are shown to be integrals over the equatorial distribution function for the particle of concern. The electric potential is determined by the imposition of quasineutrality. The authors show that their self consistent model produces potential drops which are consistent with the kinetic energy of the equatorially trapped particles. They comment on earlier work of Alfven and Faelthammar, and for a bi-Maxwellian distribution compare the results of the present model with the Alfven and Faelthammar model
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.
Self-consistent finite-temperature model of atom-laser coherence properties
International Nuclear Information System (INIS)
Fergusson, J.R.; Geddes, A.J.; Hutchinson, D.A.W.
2005-01-01
We present a mean-field model of a continuous-wave atom laser with Raman output coupling. The noncondensate is pumped at a fixed input rate which, in turn, pumps the condensate through a two-body scattering process obeying the Fermi golden rule. The gas is then coupled out by a Gaussian beam from the system, and the temperature and particle number are self-consistently evaluated against equilibrium constraints. We observe the dependence of the second-order coherence of the output upon the width of the output-coupling beam, and note that even in the presence of a highly coherent trapped gas, perfect coherence of the output matter wave is not guaranteed
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.
Self-consistent approach to x-ray reflection from rough surfaces
International Nuclear Information System (INIS)
Feranchuk, I. D.; Feranchuk, S. I.; Ulyanenkov, A. P.
2007-01-01
A self-consistent analytical approach for specular x-ray reflection from interfaces with transition layers [I. D. Feranchuk et al., Phys. Rev. B 67, 235417 (2003)] based on the distorted-wave Born approximation (DWBA) is used for the description of coherent and incoherent x-ray scattering from rough surfaces and interfaces. This approach takes into account the transformation of the modeling transition layer profile at the interface, which is caused by roughness correlations. The reflection coefficients for each DWBA order are directly calculated without phenomenological assumptions on their exponential decay at large scattering angles. Various regions of scattering angles are discussed, which show qualitatively different dependence of the reflection coefficient on the scattering angle. The experimental data are analyzed using the method developed
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.)
Self-consistent model for pulsed direct-current N2 glow discharge
International Nuclear Information System (INIS)
Liu Chengsen
2005-01-01
A self-consistent analysis of a pulsed direct-current (DC) N 2 glow discharge is presented. The model is based on a numerical solution of the continuity equations for electron and ions coupled with Poisson's equation. The spatial-temporal variations of ionic and electronic densities and electric field are obtained. The electric field structure exhibits all the characteristic regions of a typical glow discharge (the cathode fall, the negative glow, and the positive column). Current-voltage characteristics of the discharge can be obtained from the model. The calculated current-voltage results using a constant secondary electron emission coefficient for the gas pressure 133.32 Pa are in reasonable agreement with experiment. (authors)
Optimization of nanowire DNA sensor sensitivity using self-consistent simulation
Baumgartner, S; Vasicek, M; Bulyha, A; Heitzinger, C
2011-01-01
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.
Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.
Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura
2016-07-12
A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.
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)
Thermodynamically self-consistent theory for the Blume-Capel model.
Grollau, S; Kierlik, E; Rosinberg, M L; Tarjus, G
2001-04-01
We use a self-consistent Ornstein-Zernike approximation to study the Blume-Capel ferromagnet on three-dimensional lattices. The correlation functions and the thermodynamics are obtained from the solution of two coupled partial differential equations. The theory provides a comprehensive and accurate description of the phase diagram in all regions, including the wing boundaries in a nonzero magnetic field. In particular, the coordinates of the tricritical point are in very good agreement with the best estimates from simulation or series expansion. Numerical and analytical analysis strongly suggest that the theory predicts a universal Ising-like critical behavior along the lambda line and the wing critical lines, and a tricritical behavior governed by mean-field exponents.
Raychaudhuri equation in the self-consistent Einstein-Cartan theory with spin-density
Fennelly, A. J.; Krisch, Jean P.; Ray, John R.; Smalley, Larry L.
1988-01-01
The physical implications of the Raychaudhuri equation for a spinning fluid in a Riemann-Cartan spacetime is developed and discussed using the self-consistent Lagrangian based formulation for the Einstein-Cartan theory. It was found that the spin-squared terms contribute to expansion (inflation) at early times and may lead to a bounce in the final collapse. The relationship between the fluid's vorticity and spin angular velocity is clarified and the effect of the interaction terms between the spin angular velocity and the spin in the Raychaudhuri equation investigated. These results should prove useful for studies of systems with an intrinsic spin angular momentum in extreme astrophysical or cosmological problems.
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
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
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.
Energy Technology Data Exchange (ETDEWEB)
Liu, Zhaosen, E-mail: liuzhsnj@yahoo.com [Nanjing University of Information Science and Technology, Department of Applied Physics (China); Ian, Hou, E-mail: houian@umac.mo [University of Macau, Institute of Applied Physics and Materials Engineering, FST (China)
2016-01-15
We give a theoretical study on the magnetic properties of monolayer nanodisks with both Heisenberg exchange and Dzyaloshinsky–Moriya (DM) interactions. In particular, we survey the magnetic effects caused by anisotropy, external magnetic field, and disk size when DM interaction is present by means of a new quantum simulation method facilitated by a self-consistent algorithm based on mean field theory. This computational approach finds that uniaxial anisotropy and transversal magnetic field enhance the net magnetization as well as increase the transition temperature of the vortical phase while preserving the chiralities of the swirly magnetic structures, whereas when the strength of DM interaction is sufficiently strong for a given disk size, magnetic domains appear within the circularly bounded region, which vanish and give in to a single vortex when a transversal magnetic field is applied. The latter confirms the magnetic skyrmions induced by the magnetic field as observed in the experiments.
Longitudinal halo in beam bunches with self-consistent 6-D distributions
International Nuclear Information System (INIS)
Gluckstern, R. L.; Fedotov, A. V.; Kurennoy, S. S.; Ryne, R. D.
1998-01-01
We have explored the formation of longitudinal and transverse halos in 3-D axisymmetric beam bunches by starting with a self-consistent 6-D phase space distribution. Stationary distributions allow us to study the halo development mechanism without being obscured by beam redistribution and its effect on halo formation. The beam is then mismatched longitudinally and/or transversely, and we explore the rate, intensity and spatial extent of the halos which form, as a function of the beam charge and the mismatches. We find that the longitudinal halo forms first because the longitudinal tune depression is more severe than the transverse one for elongated bunches and conclude that it plays a major role in halo formation
A self-consistent model for polycrystal deformation. Description and implementation
International Nuclear Information System (INIS)
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 m odel.c, and its subroutines are described with flow-charts. Likewise the pre-processor, sc 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
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.
Optimization of nanowire DNA sensor sensitivity using self-consistent simulation
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.
Pillet, N.; Robin, C.; Dupuis, M.; Hupin, G.; Berger, J.-F.
2017-03-01
The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ˜ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed.
International Nuclear Information System (INIS)
Pillet, N.; Dupuis, M.; Hupin, G.; Berger, J.F.; Robin, C.
2017-01-01
The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ∝ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed. (orig.)
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.
Similarities between Prescott Lecky's theory of self-consistency and Carl Rogers' self-theory.
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.
Simulation of recrystallization textures in FCC materials based on a self consistent model
International Nuclear Information System (INIS)
Bolmaro, R.E; Roatta, A; Fourty, A.L; Signorelli, J.W; Bertinetti, M.A
2004-01-01
The development of re-crystallization textures in FCC polycrystalline materials has been a long lasting scientific problem. The appearance of the so-called cubic component in high stack fault energy laminated FCC materials is not an entirely understood phenomenon. This work approaches the problem using a self- consistent simulation technique of homogenization. The information on first preferential neighbors is used in the model to consider grain boundary energies and intra granular misorientations and to treat the growth of grains and the mobility of the grain boundary. The energies accumulated by deformations are taken as conducting energies of the nucleation and the later growth is statistically governed by the grain boundary energies. The model shows the correct trend for re-crystallization textures obtained from previously simulated deformation textures for high and low stack fault energy FCC materials. The model's topological representation is discussed (CW)
International Nuclear Information System (INIS)
Quentin, Philippe.
1975-01-01
A self-consistent description of deformed nuclei is presented in the Hartree-Fock approximation after correcting in an approximate but variational way for pairing correlations. Density dependent phenomenological effective interactions have been used, mainly according to the Skyrme's parametrization. Methods in use and various related approximations are reviewed in an extensive way. Calculated nuclei belong to the s-d shell, to the rare earth region, to the two transitional regions before and after the latter region, and to the actinide region. For all these nuclei, calculated deformation properties agree remarkably well with experimental data. Such results are extensively compared with those obtained in the more phenomenological approach due to Strutinsky. Finally the hypotheses formulated by Strutinsky are checked numerically in a systematic way, thus leading to the conclusion of the validity of the Strutinsky method [fr
A self-consistent turbulence generated scenario for L-H transition
International Nuclear Information System (INIS)
Zhang, Y.Z.; Mahajan, S.M.
1992-10-01
The turbulence-induced ion banana polarization current associated with steep ion temperature gradients is explored as a possible mechanism for generating poloidal momentum at the tokamak edge. In the light of a recently developed two-dimensional turbulence theory, one can obtain a simple closed expression relating this current (determined by turbulence levels) to the derivatives of the poloidal rotation speed. A self-consistent system, then, emerges, if we balance the turbulence-induced poloidal momentum with that dissipated by viscosity. Under suitable conditions this system may show a bifurcation controlled by a parameter dependent on temperature gradients. Both the bifurcation point, and the shear layer width are predicted for a prescribed flow in terms of a scale characterizing the nonlinearity of viscosity. The crucial relevance of the flow parity with the turbulence scenario is analyzed
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......, we calculate intragranular misorientations in face-centered cubic polycrystals deformed in tension and plane-strain compression. These predictions are tested by comparison with corresponding experiments for polycrystalline copper and aluminum, respectively, and with full-field calculations....... It is observed that at sufficiently high strains some grains develop large misorientations that may lead to grain fragmentation and/or act as driving forces for recrystallization. The proposed VPSC-based prediction of intragranular misorientations enables modeling of grain fragmentation, as well as a more...
Self-consistent equilibrium in a cylindrical, dissipative reverse field pinch
International Nuclear Information System (INIS)
Guo, S.C.; Paccagnella, R.
1994-01-01
One of the authors (C.L.S.) recently proposed a dissipative model to self-consistently solve the equilibrium problem in a free-boundary plasma column under cylindrical symmetry. In the present paper, on one hand the problem is strongly specialized to circular symmetry and to Ohm's and Fourier's laws without off-diagonal contributions; on the other hand, it is generalized by adding a dynamo effective electric field E d in Ohm's law, based on the standard turbulent model. This seems appropriate enough to study RFP equilibria, since it is well known that a stationary and cylindrically symmetric RFP is incompatible with a classical Ohm's law. Reasonably, only numerical solutions are expected to be accessible in general; but the further simplified problem with scalar and constant electric resistivity and constant dynamo coefficient α (E d =αB) can be solved analytically by elementary means. (author) 4 refs., 2 figs
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
Self-consistent theory of charged current neutrino-nucleus reactions
Energy Technology Data Exchange (ETDEWEB)
Paar, Nils; Marketin, Tomislav; Vretenar, Dario [Physics Department, Faculty of Science, University Zagreb (Croatia); Ring, Peter [Physik-Department, Technischen Universitaet Muenchen, D-85748 Muenchen (Germany)
2009-07-01
A novel theoretical framework has been introduced for description of neutrino induced reactions with nuclei. The properties of target nuclei are determined in a self-consistent way using relativistic mean-field framework based on effective Lagrangians with density dependent meson-nucleon vertex functions. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described in the relativistic Hartree-Bogolyubov model, and the relevant transitions to excited nuclear states are calculated in the proton-neutron relativistic quasiparticle random phase approximation. This framework has been employed in studies of charged-current neutrino reactions involving nuclei of relevance for neutrino detectors, r-process nuclei, and neutrino-nucleus cross sections averaged over measured neutrino fluxes and supernova neutrino distributions.
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
Self-Consistent Generation of Primordial Continental Crust in Global Mantle Convection Models
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
Self-consistent cluster theories for alloys with diagonal and off-diagonal disorder
International Nuclear Information System (INIS)
Gonis, A.; Garland, J.W.
1978-01-01
The molecular coherent-potential approximation (MCPA) and other, simpler cluster approximations for disordered alloys are studied both analytically and numerically for alloys with diagonal and off-diagonal disorder (ODD). First, the MCPA for alloys with only diagonal disorder is rederived within the interactor formalism of Blackman, Esterling, and Berk. This formalism, which simplifies the numerical implementation of the MCPA, is then used to generalize the MCPA so as to take account of ODD. It is shown that the analytic properties of the MCPA are preserved under this generalization. Also, two computationally simple cluster approximations, the self-consistent central-site approximation (SCCSA) and the self-consistent boundary-site approximation (SCBSA), are generalized to include the effects of ODD. It is shown that for one-dimensional systems with only nearest-neighbor hopping the SCBSA yields Green's functions which are identical to those given by the MCPA and thus are analytic, even in the presence of ODD. Finally, the results of numerical calculations are reported for one-dimensional systems with only nearest-neighbor hopping but with both diagonal and off-diagonal disorder. These calculations were performed using the single-site approximation of Blackman, Esterling, and Berk and three different cluster approximations: the multishell method previously proposed by the authors, the SCCSA, and the SCBSA. The results of these calculations are compared with exact results and with previous results obtained using the truncated t-matix approximation and the recent method of Kaplan and Gray. These comparisons suggest that the multishell method and the generalization of the SCBSA given in this paper are more efficient and accurate for the calculation of densities of states for systems with ODD. On the other hand, as expected, the SCCSA was found to yield severely nonanalytic results for the values of band parameters used
Self-consistent treatment of electrostatics in molecular DNA braiding through external forces.
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.
A self-consistent, absolute isochronal age scale for young moving groups in the solar neighbourhood
Bell, Cameron P. M.; Mamajek, Eric E.; Naylor, Tim
2015-11-01
We present a self-consistent, absolute isochronal age scale for young ( ≲ 200 Myr), nearby ( ≲ 100 pc) moving groups in the solar neighbourhood based on homogeneous fitting of semi-empirical pre-main-sequence model isochrones using the τ2 maximum-likelihood fitting statistic of Naylor & Jeffries in the MV, V - J colour-magnitude diagram. The final adopted ages for the groups are as follows: 149^{+51}_{-19} {Myr} for the AB Dor moving group, 24 ± 3 Myr for the β Pic moving group (BPMG), 45^{+11}_{-7} {Myr} for the Carina association, 42^{+6}_{-4} {Myr} for the Columba association, 11 ± 3 Myr for the η Cha cluster, 45 ± 4 Myr for the Tucana-Horologium moving group (Tuc-Hor), 10 ± 3 Myr for the TW Hya association and 22^{+4}_{-3} {Myr} for the 32 Ori group. At this stage we are uncomfortable assigning a final, unambiguous age to the Argus association as our membership list for the association appears to suffer from a high level of contamination, and therefore it remains unclear whether these stars represent a single population of coeval stars. Our isochronal ages for both the BPMG and Tuc-Hor are consistent with recent lithium depletion boundary (LDB) ages, which unlike isochronal ages, are relatively insensitive to the choice of low-mass evolutionary models. This consistency between the isochronal and LDB ages instils confidence that our self-consistent, absolute age scale for young, nearby moving groups is robust, and hence we suggest that these ages be adopted for future studies of these groups. Software implementing the methods described in this study is available from http://www.astro.ex.ac.uk/people/timn/tau-squared/.
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
Electron beam charging of insulators: A self-consistent flight-drift model
International Nuclear Information System (INIS)
Touzin, M.; Goeuriot, D.; Guerret-Piecourt, C.; Juve, D.; Treheux, D.; Fitting, H.-J.
2006-01-01
Electron beam irradiation and the self-consistent charge transport in bulk insulating samples are described by means of a new flight-drift model and an iterative computer simulation. Ballistic secondary electron and hole transport is followed by electron and hole drifts, their possible recombination and/or trapping in shallow and deep traps. The trap capture cross sections are the Poole-Frenkel-type temperature and field dependent. As a main result the spatial distributions of currents j(x,t), charges ρ(x,t), the field F(x,t), and the potential slope V(x,t) are obtained in a self-consistent procedure as well as the time-dependent secondary electron emission rate σ(t) and the surface potential V 0 (t). For bulk insulating samples the time-dependent distributions approach the final stationary state with j(x,t)=const=0 and σ=1. Especially for low electron beam energies E 0 G of a vacuum grid in front of the target surface. For high beam energies E 0 =10, 20, and 30 keV high negative surface potentials V 0 =-4, -14, and -24 kV are obtained, respectively. Besides open nonconductive samples also positive ion-covered samples and targets with a conducting and grounded layer (metal or carbon) on the surface have been considered as used in environmental scanning electron microscopy and common SEM in order to prevent charging. Indeed, the potential distributions V(x) are considerably small in magnitude and do not affect the incident electron beam neither by retarding field effects in front of the surface nor within the bulk insulating sample. Thus the spatial scattering and excitation distributions are almost not affected
Scemama, Anthony; Renon, Nicolas; Rapacioli, Mathias
2014-06-10
We present an algorithm and its parallel implementation for solving a self-consistent problem as encountered in Hartree-Fock or density functional theory. The algorithm takes advantage of the sparsity of matrices through the use of local molecular orbitals. The implementation allows one to exploit efficiently modern symmetric multiprocessing (SMP) computer architectures. As a first application, the algorithm is used within the density-functional-based tight binding method, for which most of the computational time is spent in the linear algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that with this algorithm (i) single point calculations on very large systems (millions of atoms) can be performed on large SMP machines, (ii) calculations involving intermediate size systems (1000-100 000 atoms) are also strongly accelerated and can run efficiently on standard servers, and (iii) the error on the total energy due to the use of a cutoff in the molecular orbital coefficients can be controlled such that it remains smaller than the SCF convergence criterion.
Self-consistent RPA calculations with Skyrme-type interactions: The skyrme_rpa program
Colò, Gianluca; Cao, Ligang; Van Giai, Nguyen; Capelli, Luigi
2013-01-01
Random Phase Approximation (RPA) calculations are nowadays an indispensable tool in nuclear physics studies. We present here a complete version implemented with Skyrme-type interactions, with the spherical symmetry assumption, that can be used in cases where the effects of pairing correlations and of deformation can be ignored. The full self-consistency between the Hartree-Fock mean field and the RPA excitations is enforced, and it is numerically controlled by comparison with energy-weighted sum rules. The main limitations are that charge-exchange excitations and transitions involving spin operators are not included in this version. Program summaryProgram title: skyrme_rpa (v 1.00) Catalogue identifier: AENF_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5531 No. of bytes in distributed program, including test data, etc.: 39435 Distribution format: tar.gz Programming language: FORTRAN-90/95; easily downgradable to FORTRAN-77. Computer: PC with Intel Celeron, Intel Pentium, AMD Athlon and Intel Core Duo processors. Operating system: Linux, Windows. RAM: From 4 MBytes to 150 MBytes, depending on the size of the nucleus and of the model space for RPA. Word size: The code is written with a prevalent use of double precision or REAL(8) variables; this assures 15 significant digits. Classification: 17.24. Nature of problem: Systematic observations of excitation properties in finite nuclear systems can lead to improved knowledge of the nuclear matter equation of state as well as a better understanding of the effective interaction in the medium. This is the case of the nuclear giant resonances and low-lying collective excitations, which can be described as small amplitude collective motions in the framework of
Nuclear charge-exchange excitations in a self-consistent covariant approach
International Nuclear Information System (INIS)
Liang, Haozhao
2010-01-01
Nowadays, charge-exchange excitations in nuclei become one of the central topics in nuclear physics and astrophysics. Basically, a systematic pattern of the energy and collectivity of these excitations could provide direct information on the spin and isospin properties of the in-medium nuclear interaction, and the equation of state of asymmetric nuclear matter. Furthermore, a basic and critical quantity in nuclear structure, neutron skin thickness, can be determined indirectly by the sum rule of spin-dipole resonances (SDR) or the excitation energy spacing between the isobaric analog states (IAS) and Gamow-Teller resonances (GTR). More generally, charge-exchange excitations allow one to attack other kinds of problems outside the realm of nuclear structure, like the description of neutron star and supernova evolutions, the β-decay of nuclei which lie on the r-process path of stellar nucleosynthesis, and the neutrino-nucleus cross sections. They also play an essential role in extracting the value of the Cabibbo-Kobayashi-Maskawa (CKM) matrix element V ud via the nuclear 0 + → 0 + superallowed Fermi β decays. For all these reasons, it is important to develop the microscopic theories of charge-exchange excitations and it is the main motivation of the present work. In this work, a fully self-consistent charge-exchange relativistic random phase approximation (RPA) based on the relativistic Hartree-Fock (RHF) approach is established. Its self-consistency is verified by the so-called IAS check. This approach is then applied to investigate the nuclear spin-isospin resonances, isospin symmetry-breaking corrections for the superallowed β decays, and the charged-current neutrino-nucleus cross sections. For two important spin-isospin resonances, GTR and SDR, it is shown that a very satisfactory agreement with the experimental data can be obtained without any readjustment of the energy functional. Furthermore, the isoscalar mesons are found to play an essential role in spin
Self-Consistent Theory of Shot Noise Suppression in Ballistic Conductors
Bulashenko, O. M.; Rubí, J. M.; Kochelap, V. A.
Shot-noise measurements become a fundamental tool to probe carrier interactions in mesoscopic systems [1]. A matter of particular interest is the significance of Coulomb interaction which may keep nearby electrons more regularly spaced rather than strictly at random and lead to the noise reduction. That effect occurs in different physical situations. Among them are charge-limited ballistic transport, resonant tunneling, single-electron tunneling, etc. In this communication we address the problem of Coulomb correlations in ballistic conductors under the space-charge-limited transport conditions, and present for the first time a semiclassical self-consistent theory of shot noise in these conductors by solving analytically the kinetic equation coupled self-consistently with a Poisson equation. Basing upon this theory, exact results for current noise in a two-terminal ballistic conductor under the action of long-range Coulomb correlations has been derived. The noise reduction factor (in respect to the uncorrelated value) is obtained in a closed analytical form for a full range of biases ranging from thermal to shot-noise limits which describe perfectly the results of the Monte Carlo simulations for a nondegenerate electron gas [2]. The magnitude of the noise reduction exceeds 0.01, which is of interest from the point of view of possible applications. Using these analytical results one may estimate a relative contribution to the noise from different groups of carriers (in energy space and/or real space) and to investigate in great detail the correlations between different groups of carriers. This leads us to suggest an electron energy spectroscopy experiment to probe the Coulomb correlations in ballistic conductors. Indeed, while the injected carriers are uncorrelated, those in the volume of the conductor are strongly correlated, as follows from the derived formulas for the fluctuation of the distribution function. Those correlations may be observed experimentally by
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.
Kral, Q.; Thebault, P.; Charnoz, S.
2014-01-01
The first attempt at developing a fully self-consistent code coupling dynamics and collisions to study debris discs (Kral et al. 2013) is presented. So far, these two crucial mechanisms were studied separately, with N-body and statistical collisional codes respectively, because of stringent computational constraints. We present a new model named LIDT-DD which is able to follow over long timescales the coupled evolution of dynamics (including radiation forces) and collisions in a self-consistent way.
Self consistent solution of the tJ model in the overdoped regime
Shastry, B. Sriram; Hansen, Daniel
2013-03-01
Detailed results from a recent microscopic theory of extremely correlated Fermi liquids, applied to the t-J model in two dimensions, are presented. The theory is to second order in a parameter λ, and is valid in the overdoped regime of the tJ model. The solution reported here is from Ref, where relevant equations given in Ref are self consistently solved for the square lattice. Thermodynamic variables and the resistivity are displayed at various densities and T for two sets of band parameters. The momentum distribution function and the renormalized electronic dispersion, its width and asymmetry are reported along principal directions of the zone. The optical conductivity is calculated. The electronic spectral function A (k , ω) probed in ARPES, is detailed with different elastic scattering parameters to account for the distinction between LASER and synchrotron ARPES. A high (binding) energy waterfall feature, sensitively dependent on the band hopping parameter t' is noted. This work was supported by DOE under Grant No. FG02-06ER46319.
Self-consistent Random Phase Approximation applied to a schematic model of the field theory
International Nuclear Information System (INIS)
Bertrand, Thierry
1998-01-01
The self-consistent Random Phase Approximation (SCRPA) is a method allowing in the mean-field theory inclusion of the correlations in the ground and excited states. It has the advantage of not violating the Pauli principle in contrast to RPA, that is based on the quasi-bosonic approximation; in addition, numerous applications in different domains of physics, show a possible variational character. However, the latter should be formally demonstrated. The first model studied with SCRPA is the anharmonic oscillator in the region where one of its symmetries is spontaneously broken. The ground state energy is reproduced by SCRPA more accurately than RPA, with no violation of the Ritz variational principle, what is not the case for the latter approximation. The success of SCRPA is the the same in case of ground state energy for a model mixing bosons and fermions. At the transition point the SCRPA is correcting RPA drastically, but far from this region the correction becomes negligible, both methods being of similar precision. In the deformed region in the case of RPA a spurious mode occurred due to the microscopical character of the model.. The SCRPA may also reproduce this mode very accurately and actually it coincides with an excitation in the exact spectrum
On the Time Evolution of Gamma-Ray Burst Pulses: A Self-Consistent Description.
Ryde; Svensson
2000-01-20
For the first time, the consequences of combining two well-established empirical relations that describe different aspects of the spectral evolution of observed gamma-ray burst (GRB) pulses are explored. These empirical relations are (1) the hardness-intensity correlation and (2) the hardness-photon fluence correlation. From these we find a self-consistent, quantitative, and compact description for the temporal evolution of pulse decay phases within a GRB light curve. In particular, we show that in the case in which the two empirical relations are both valid, the instantaneous photon flux (intensity) must behave as 1&solm0;&parl0;1+t&solm0;tau&parr0;, where tau is a time constant that can be expressed in terms of the parameters of the two empirical relations. The time evolution is fully defined by two initial constants and two parameters. We study a complete sample of 83 bright GRB pulses observed by the Compton Gamma-Ray Observatory and identify a major subgroup of GRB pulses ( approximately 45%) which satisfy the spectral-temporal behavior described above. In particular, the decay phase follows a reciprocal law in time. It is unclear what physics causes such a decay phase.
Self-consistent quasi-static radial transport during the substorm growth phase
Le Contel, O.; Pellat, R.; Roux, A.
2000-06-01
We develop a self-consistent description of the slowly changing magnetic configuration of the near-Earth plasma sheet (NEPS) during substorm growth phase. This new approach is valid for quasi-static fluctuations ωcurrent. The quasi-neutrality condition (QNC) is solved via an expansion in the small parameter Te/Ti (Te/Ti is the ratio between the electronic and ionic temperatures). To the lowest order in Te/Ti, we find that the enforcement of QNC implies the presence of a global electrostatic potential which is constant for a given magnetic field line but varies across the magnetic field. The corresponding electric field shields the effect of the inductive component of the electric field, thereby producing a partial reduction of the motion that would correspond to the inductive electric field. Furthermore, we show that enforcing the QNC implies a field-aligned potential drop which is computed to the next order in Te/Ti in a companion paper [Le Contel et al., this issue]. In the present paper, we show that the direction of the azimuthal electric field varies along the field line, thus the equatorial electric field cannot be mapped onto the ionosphere. Furthermore during the growth phase, the (total) azimuthal electric field is directed eastward, close to the equator, and westward, off-equator. Thus large equatorial pitch angle particles drift tailward, whereas small pitch angle particles drift earthward.
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
Self-consistent simulation of the CSR effect on beam emittance
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 t...
Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark
2018-03-01
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.
Self-Consistent Atmosphere Models of the Most Extreme Hot Jupiters
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.
Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach
Energy Technology Data Exchange (ETDEWEB)
Lyutorovich, N.; Tselyaev, V. [Physical Faculty, St. Petersburg State University, RU-198504 St. Petersburg (Russian Federation); Speth, J., E-mail: J.Speth@fz-juelich.de [Institut für Kernphysik, Forschungszentrum Jülich, D-52425 Jülich (Germany); Krewald, S.; Grümmer, F. [Institut für Kernphysik, Forschungszentrum Jülich, D-52425 Jülich (Germany); Reinhard, P.-G. [Institut für Theoretische Physik II, Universität Erlangen-Nürnberg, D-91058 Erlangen (Germany)
2015-10-07
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.
Nourhani, Amir; Crespi, Vincent H.; Lammert, Paul E.
2015-06-01
We present a self-consistent nonlocal feedback theory for the phoretic propulsion mechanisms of electrocatalytic micromotors or nanomotors. These swimmers, such as bimetallic platinum and gold rods catalyzing decomposition of hydrogen peroxide in aqueous solution, have received considerable theoretical attention. In contrast, the heterogeneous electrochemical processes with nonlocal feedback that are the actual "engines" of such motors are relatively neglected. We present a flexible approach to these processes using bias potential as a control parameter field and a locally-open-circuit reference state, carried through in detail for a spherical motor. While the phenomenological flavor makes meaningful contact with experiment easier, required inputs can also conceivably come from, e.g., Frumkin-Butler-Volmer kinetics. Previously obtained results are recovered in the weak-heterogeneity limit and improved small-basis approximations tailored to structural heterogeneity are presented. Under the assumption of weak inhomogeneity, a scaling form is deduced for motor speed as a function of fuel concentration and swimmer size. We argue that this form should be robust and demonstrate a good fit to experimental data.
How important is self-consistency for the dDsC density dependent dispersion correction?
Energy Technology Data Exchange (ETDEWEB)
Brémond, Éric; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Golubev, Nikolay [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Steinmann, Stephan N., E-mail: sns25@duke.edu [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States)
2014-05-14
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.
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
A self-consistent mean-field approach to the dynamical symmetry breaking
International Nuclear Information System (INIS)
Kunihiro, Teiji; Hatsuda, Tetsuo.
1984-01-01
The dynamical symmetry breaking phenomena in the Nambu and Jona-Lasimio model are reexamined in the framework of a self-consistent mean-field (SCMF) theory. First, we formulate the SCMF theory in a lucid manner based on a successful decomposition of the Lagrangian into semiclassical and residual interaction parts by imposing a condition that ''the dangerous term'' in Bogoliubov's sense should vanish. Then, we show that the difference of the energy density between the super and normal phases, the correct expression of which the original authors failed to give, can be readily obtained by applying the SCMF theory. Futhermore, it is shown that the expression thus obtained is identical to that of the effective potential (E.P.) given by the path-integral method with an auxiliary field up to the one loop order in the loop expansion, then one finds a new and simple way to get the E.P. Some numerical results of the E.P. and the dynamically generated mass of fermion are also shown. As another demonstration of the powerfulness of the SCMF theory, we derive, in the Appendix, the energy density of the O(N)-phi 4 model including the higher order corrections in the sense of large N expansion. (author)
Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.
Kowalczyk, Tim; Le, Khoa; Irle, Stephan
2016-01-12
We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.
Higher order alchemical derivatives from coupled perturbed self-consistent field theory.
Lesiuk, Michał; Balawender, Robert; Zachara, Janusz
2012-01-21
We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics
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.
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)
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
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.
Study of impurity effects on CFETR steady-state scenario by self-consistent integrated modeling
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.
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)
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)
Comparison of squashing and self-consistent input-output models of quantum feedback
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.
Comprehensive and fully self-consistent modeling of modern semiconductor lasers
International Nuclear Information System (INIS)
Nakwaski, W.; Sarzał, R. P.
2016-01-01
The fully self-consistent model of modern semiconductor lasers used to design their advanced structures and to understand more deeply their properties is given in the present paper. Operation of semiconductor lasers depends not only on many optical, electrical, thermal, recombination, and sometimes mechanical phenomena taking place within their volumes but also on numerous mutual interactions between these phenomena. Their experimental investigation is quite complex, mostly because of miniature device sizes. Therefore, the most convenient and exact method to analyze expected laser operation and to determine laser optimal structures for various applications is to examine the details of their performance with the aid of a simulation of laser operation in various considered conditions. Such a simulation of an operation of semiconductor lasers is presented in this paper in a full complexity of all mutual interactions between the above individual physical processes. In particular, the hole-burning effect has been discussed. The impacts on laser performance introduced by oxide apertures (their sizes and localization) have been analyzed in detail. Also, some important details concerning the operation of various types of semiconductor lasers are discussed. The results of some applications of semiconductor lasers are shown for successive laser structures. (paper)
Modeling of LH current drive in self-consistent elongated tokamak MHD equilibria
International Nuclear Information System (INIS)
Blackfield, D.T.; Devoto, R.S.; Fenstermacher, M.E.; Bonoli, P.T.; Porkolab, M.; Yugo, J.
1989-01-01
Calculations of non-inductive current drive typically have been used with model MHD equilibria which are independently generated from an assumed toroidal current profile or from a fit to an experiment. Such a method can lead to serious errors since the driven current can dramatically alter the equilibrium and changes in the equilibrium B-fields can dramatically alter the current drive. The latter effect is quite pronounced in LH current drive where the ray trajectories are sensitive to the local values of the magnetic shear and the density gradient. In order to overcome these problems, we have modified a LH simulation code to accommodate elongated plasmas with numerically generated equilibria. The new LH module has been added to the ACCOME code which solves for current drive by neutral beams, electric fields, and bootstrap effects in a self-consistent 2-D equilibrium. We briefly describe the model in the next section and then present results of a study of LH current drive in ITER. 2 refs., 6 figs., 2 tabs
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
Self-consistent theory of three-dimensional convection in the geomagnetic tail
International Nuclear Information System (INIS)
Birn, J.; Schindler, K.
1983-01-01
The self-consistent theory of time-dependent convection in the earth's magnetotail of Schindler and Birn (1982) is extended to three dimensions to include more realistic tail geometry and three-dimensional flow. We confirm that a steady state solution implies unrealistic tail geometry or large particle or energy losses that are unrealistic during quiet times and conclude therefore that as in the 2-dimensional case the magnetotail becomes time-dependent for typical convection electric fields. Explicit solutions are derived, even analytically, for the three-dimensional flow and the electric and magnetic field in a realistic tail geometry, and quantitative examples are presented. Consequences of time-dependent convection are demonstrated considering two idealized cases of magnetosphere response to solar wind changes: (1) uniform compression as the likely consequence of increasing (static, dynamic or magnetic) solar wind pressure; and (2) compression only in the z direction perpendicular to the plasma sheet as the probable consequence of a dawn to dusk external electric field (E/sub y/>0), corresponding to a southward interplanetary magnetic field component (B/sub z/ 0 with geomagnetic activity. Several other features, already present in the 2-dimensional theory, are confirmed
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)
A self-consistent first-principle based approach to model carrier mobility in organic materials
International Nuclear Information System (INIS)
Meded, Velimir; Friederich, Pascal; Symalla, Franz; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang
2015-01-01
Transport through thin organic amorphous films, utilized in OLEDs and OPVs, has been a challenge to model by using ab-initio methods. Charge carrier mobility depends strongly on the disorder strength and reorganization energy, both of which are significantly affected by the details in environment of each molecule. Here we present a multi-scale approach to describe carrier mobility in which the materials morphology is generated using DEPOSIT, a Monte Carlo based atomistic simulation approach, or, alternatively by molecular dynamics calculations performed with GROMACS. From this morphology we extract the material specific hopping rates, as well as the on-site energies using a fully self-consistent embedding approach to compute the electronic structure parameters, which are then used in an analytic expression for the carrier mobility. We apply this strategy to compute the carrier mobility for a set of widely studied molecules and obtain good agreement between experiment and theory varying over several orders of magnitude in the mobility without any freely adjustable parameters. The work focuses on the quantum mechanical step of the multi-scale workflow, explains the concept along with the recently published workflow optimization, which combines density functional with semi-empirical tight binding approaches. This is followed by discussion on the analytic formula and its agreement with established percolation fits as well as kinetic Monte Carlo numerical approaches. Finally, we skatch an unified multi-disciplinary approach that integrates materials science simulation and high performance computing, developed within EU project MMM@HPC
Self-consistent field theory of polymer-ionic molecule complexation.
Nakamura, Issei; Shi, An-Chang
2010-05-21
A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained.
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
From virtual clustering analysis to self-consistent clustering analysis: a mathematical study
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.
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
Li, L. L.; Partoens, B.; Peeters, F. M.
2018-04-01
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.
International Nuclear Information System (INIS)
Lee, Jay Min; Yang, Dong-Seok
2007-01-01
Inverse problem solving computation was performed for solving PDF (pair distribution function) from simulated data EXAFS based on data FEFF. For a realistic comparison with experimental data, we chose a model of the first sub-shell Mn-0 pair showing the Jahn Teller distortion in crystalline LaMnO3. To restore the Fourier filtering signal distortion, involved in the first sub-shell information isolated from higher shell contents, relevant distortion matching function was computed initially from the proximity model, and iteratively from the prior-guess during consecutive regularization computation. Adaptive computation of EXAFS background correction is an issue of algorithm development, but our preliminary test was performed under the simulated background correction perfectly excluding the higher shell interference. In our numerical result, efficient convergence of iterative solution indicates a self-consistent tendency that a true PDF solution is convinced as a counterpart of genuine chi-data, provided that a background correction function is iteratively solved using an extended algorithm of MEPP (Matched EXAFS PDF Projection) under development
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
Self consistent MHD modeling of the solar wind from polar coronal holes
International Nuclear Information System (INIS)
Stewart, G. A.; Bravo, S.
1996-01-01
We have developed a 2D self consistent MHD model for solar wind flow from antisymmetric magnetic geometries. We present results in the case of a photospheric magnetic field which has a dipolar configuration, in order to investigate some of the general characteristics of the wind at solar minimum. As in previous studies, we find that the magnetic configuration is that of a closed field region (a coronal helmet belt) around the solar equator, extending up to about 1.6 R · , and two large open field regions centred over the poles (polar coronal holes), whose magnetic and plasma fluxes expand to fill both hemispheres in interplanetary space. In addition, we find that the different geometries of the magnetic field lines across each hole (from the almost radial central polar lines to the highly curved border equatorial lines) cause the solar wind to have greatly different properties depending on which region it flows from. We find that, even though our simplified model cannot produce realistic wind values, we can obtain a polar wind that is faster, less dense and hotter than equatorial wind, and found that, close to the Sun, there exists a sharp transition between the two wind types. As these characteristics coincide with observations we conclude that both fast and slow solar wind can originate from coronal holes, fast wind from the centre, slow wind from the border
Quantum self-consistency of AdSxΣ brane models
International Nuclear Information System (INIS)
Flachi, Antonino; Pujolas, Oriol
2003-01-01
Continuing our previous work, we consider a class of higher dimensional brane models with the topology of AdS D 1 +1 xΣ, where Σ is a one-parameter compact manifold and two branes of codimension one are located at the orbifold fixed points. We consider a setup where such a solution arises from Einstein-Yang-Mills theory and evaluate the one-loop effective potential induced by gauge fields and by a generic bulk scalar field. We show that this type of brane model resolves the gauge hierarchy between the Planck and electroweak scales through redshift effects due to the warp factor a=e -πkr . The value of a is then fixed by minimizing the effective potential. We find that, as in the Randall-Sundrum case, the gauge field contribution to the effective potential stabilizes the hierarchy without fine-tuning as long as the Laplacian Δ Σ on Σ has a zero eigenvalue. Scalar fields can stabilize the hierarchy depending on the mass and the nonminimal coupling. We also address the quantum self-consistency of the solution, showing that the classical brane solution is not spoiled by quantum effects
Self-consistent electronic structure of spin-polarized dilute magnetic semiconductor quantum wells
International Nuclear Information System (INIS)
Hong, S. P.; Yi, K. S.; Quinn, J. J.
2000-01-01
The electronic properties of spin-symmetry-broken dilute magnetic semiconductor quantum wells are investigated self-consistently at zero temperature. The spin-split subband structure and carrier concentration of modulation-doped quantum wells are examined in the presence of a strong magnetic field. The effects of exchange and correlations of electrons are included in a local-spin-density-functional approximation. We demonstrate that exchange correlation of electrons decreases the spin-split subband energy but enhances the carrier density in a spin-polarized quantum well. We also observe that as the magnetic field increases, the concentration of spin-down (majority) electrons increases but that of spin-up (minority) electrons decreases. The effect of orbital quantization on the in-plane motion of electrons is also examined and shows a sawtoothlike variation in subband electron concentrations as the magnetic-field intensity increases. The latter variation is attributed to the presence of ionized donors acting as the electron reservoir, which is partially responsible for the formation of the integer quantum Hall plateaus. (c) 2000 The American Physical Society
A finite element approach to self-consistent field theory calculations of multiblock polymers
Energy Technology Data Exchange (ETDEWEB)
Ackerman, David M. [Department of Mechanical Engineering, Iowa State University, Ames, IA 50011 (United States); Delaney, Kris; Fredrickson, Glenn H. [Materials Research Laboratory, University of California, Santa Barbara (United States); Ganapathysubramanian, Baskar, E-mail: baskarg@iastate.edu [Department of Mechanical Engineering, Iowa State University, Ames, IA 50011 (United States)
2017-02-15
Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibrium polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for systems with arbitrary shapes. We show spatial and temporal convergence and illustrate scaling on up to 2048 cores. Finally, we illustrate confinement effects for selected complex geometries. This has implications for materials design for nanoscale applications where dimensions are such that equilibrium morphologies dramatically differ from the bulk phases.
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
Self-consistent field theory for the interactions between keratin intermediate filaments
International Nuclear Information System (INIS)
Akinshina, Anna; Jambon-Puillet, Etienne; Warren, Patrick B; Noro, Massimo G
2013-01-01
Keratins are important structural proteins found in skin, hair and nails. Keratin Intermediate Filaments are major components of corneocytes, nonviable horny cells of the Stratum Corneum, the outermost layer of skin. It is considered that interactions between unstructured domains of Keratin Intermediate Filaments are the key factor in maintaining the elasticity of the skin. We have developed a model for the interactions between keratin intermediate filaments based on self-consistent field theory. The intermediate filaments are represented by charged surfaces, and the disordered terminal domains of the keratins are represented by charged heteropolymers grafted to these surfaces. We estimate the system is close to a charge compensation point where the heteropolymer grafting density is matched to the surface charge density. Using a protein model with amino acid resolution for the terminal domains, we find that the terminal chains can mediate a weak attraction between the keratin surfaces. The origin of the attraction is a combination of bridging and electrostatics. The attraction disappears when the system moves away from the charge compensation point, or when excess small ions and/or NMF-representing free amino acids are added. These results are in concordance with experimental observations, and support the idea that the interaction between keratin filaments, and ultimately in part the elastic properties of the keratin-containing tissue, is controlled by a combination of the physico-chemical properties of the disordered terminal domains and the composition of the medium in the inter-filament region
Secondary electron emission and self-consistent charge transport in semi-insulating samples
Energy Technology Data Exchange (ETDEWEB)
Fitting, H.-J. [Institute of Physics, University of Rostock, Universitaetsplatz 3, D-18051 Rostock (Germany); Touzin, M. [Unite Materiaux et Transformations, UMR CNRS 8207, Universite de Lille 1, F-59655 Villeneuve d' Ascq (France)
2011-08-15
Electron beam induced self-consistent charge transport and secondary electron emission (SEE) in insulators are described by means of an electron-hole flight-drift model (FDM) now extended by a certain intrinsic conductivity (c) and are implemented by an iterative computer simulation. Ballistic secondary electrons (SE) and holes, their attenuation to drifting charge carriers, and their recombination, trapping, and field- and temperature-dependent detrapping are included. As a main result the time dependent ''true'' secondary electron emission rate {delta}(t) released from the target material and based on ballistic electrons and the spatial distributions of currents j(x,t), charges {rho}(x,t), field F(x,t), and potential V(x,t) are obtained where V{sub 0} = V(0,t) presents the surface potential. The intrinsic electronic conductivity limits the charging process and leads to a conduction sample current to the support. In that case the steady-state total SE yield will be fixed below the unit: i.e., {sigma} {eta} + {delta} < 1.
Pseudopotential calculations of AlSb under pressure
Algarni, H.; Al-Hagan, O. A.; Bouarissa, N.; Khan, M. A.; Alhuwaymel, T. F.
2018-02-01
The dependence on hydrostatic pressure of the electronic and optical properties of zinc-blende AlSb semiconducting material in the pressure range of 0-20 kbar has been reported using a pseudopotential approach. At zero pressure, our findings showed that the electron and heavy hole effective masses are 0.11 and 0.38 m0, respectively. Moreover, our results yielded values of 3.3289 and 11.08 for refractive index and high frequency dielectric constant, respectively. These results are found to be in good accord with experiment. Upon compression, all physical parameters of interest showed a monotonic behavior. The pressure-induced energy shifts for the optical transition related to band-gaps indicated that AlSb remains an indirect (D-X) band-gap semiconductor at pressures from 0 to 20 kbar. The trend in all features of interest versus pressure has been presented and discussed. It is found that the lattice parameter is reduced from 0.61355 to 0.60705 nm when pressure is raised from 0 to 20 kbar. The present investigation may be useful for mid-infrared lasers applications, detectors and communication devices.
Dielectric functions, pseudopotentials and applications to lattice dynamics
International Nuclear Information System (INIS)
Sinha, S.K.
1975-01-01
An attempt has been made to review the method of calculating the phonon spectra of crystals in terms of the basic electronic structure. Solids with defects, disordered solids and anharmonic effects have been excluded. The most general technique, viz. the Born-Oppenheimer perturbation theory has been discussed. The structure of the dynamic matrix has been discussed and the manifestations of the Fermi surface in the phonon spectrum explained. A pseudopotential concept for the free electron like metals has been justified and a brief account of these potentials from the point of view of the OPW method as well as from that of the phase shift analysis is included. The formalism of the basic results of the phenomenological dipolar models and their recent generalizations have been reviewed. It has pointed out that this could be derived from the microscopic theory by factorization approximation for the dielectric matrix, and the same method could lead even to more general models and the dielectric properties of the crystal could be obtained from such a microscopic theory. It is expected that the results may be applied to optical properties of the crystal. (K.B.)
Self-consistent Bulge/Disk/Halo Galaxy Dynamical Modeling Using Integral Field Kinematics
Taranu, D. S.; Obreschkow, D.; Dubinski, J. J.; Fogarty, L. M. R.; van de Sande, J.; Catinella, B.; Cortese, L.; Moffett, A.; Robotham, A. S. G.; Allen, J. T.; Bland-Hawthorn, J.; Bryant, J. J.; Colless, M.; Croom, S. M.; D'Eugenio, F.; Davies, R. L.; Drinkwater, M. J.; Driver, S. P.; Goodwin, M.; Konstantopoulos, I. S.; Lawrence, J. S.; López-Sánchez, Á. R.; Lorente, N. P. F.; Medling, A. M.; Mould, J. R.; Owers, M. S.; Power, C.; Richards, S. N.; Tonini, C.
2017-11-01
We introduce a method for modeling disk galaxies designed to take full advantage of data from integral field spectroscopy (IFS). The method fits equilibrium models to simultaneously reproduce the surface brightness, rotation, and velocity dispersion profiles of a galaxy. The models are fully self-consistent 6D distribution functions for a galaxy with a Sérsic profile stellar bulge, exponential disk, and parametric dark-matter halo, generated by an updated version of GalactICS. By creating realistic flux-weighted maps of the kinematic moments (flux, mean velocity, and dispersion), we simultaneously fit photometric and spectroscopic data using both maximum-likelihood and Bayesian (MCMC) techniques. We apply the method to a GAMA spiral galaxy (G79635) with kinematics from the SAMI Galaxy Survey and deep g- and r-band photometry from the VST-KiDS survey, comparing parameter constraints with those from traditional 2D bulge-disk decomposition. Our method returns broadly consistent results for shared parameters while constraining the mass-to-light ratios of stellar components and reproducing the H I-inferred circular velocity well beyond the limits of the SAMI data. Although the method is tailored for fitting integral field kinematic data, it can use other dynamical constraints like central fiber dispersions and H I circular velocities, and is well-suited for modeling galaxies with a combination of deep imaging and H I and/or optical spectra (resolved or otherwise). Our implementation (MagRite) is computationally efficient and can generate well-resolved models and kinematic maps in under a minute on modern processors.
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
Self-consistent model of the low-latitude boundary layer
International Nuclear Information System (INIS)
Phan, T.D.; Sonnerup, B.U.Oe.; Lotko, W.
1989-01-01
A simple two-dimensional, steady state, viscous model of the dawnside and duskside low-latitude boundary layer (LLBL) has been developed. It incorporates coupling to the ionosphere via field-aligned currents and associated field-aligned potential drops, governed by a simple conductance law, and it describes boundary layer currents, magnetic fields, and plasma flow in a self-consistent manner. The magnetic field induced by these currents leads to two effects: (1) a diamagnetic depression of the magnetic field in the equatorial region and (2) bending of the field lines into parabolas in the xz plane with their vertices in the equatorial plane, at z = 0, and pointing in the flow direction, i.e., tailward. Both effects are strongest at the magnetopause edge of the boundary layer and vanish at the magnetospheric edge. The diamagnetic depression corresponds to an excess of plasma pressure in the equatorial boundary layer near the magnetopause. The boundary layer structure is governed by a fourth-order, nonlinear, ordinary differential equation in which one nondimensional parameter, the Hartmann number M, appears. A second parameter, introduced via the boundary conditions, is a nondimensional flow velocity v 0 * at the magnetopause. Numerical results from the model are presented and the possible use of observations to determine the model parameters is discussed. The main new contribution of the study is to provide a better description of the field and plasma configuration in the LLBL itself and to clarify in quantitative terms the circumstances in which induced magnetic fields become important
A Self-Consistent Fault Slip Model for the 2011 Tohoku Earthquake and Tsunami
Yamazaki, Yoshiki; Cheung, Kwok Fai; Lay, Thorne
2018-02-01
The unprecedented geophysical and hydrographic data sets from the 2011 Tohoku earthquake and tsunami have facilitated numerous modeling and inversion analyses for a wide range of dislocation models. Significant uncertainties remain in the slip distribution as well as the possible contribution of tsunami excitation from submarine slumping or anelastic wedge deformation. We seek a self-consistent model for the primary teleseismic and tsunami observations through an iterative approach that begins with downsampling of a finite fault model inverted from global seismic records. Direct adjustment of the fault displacement guided by high-resolution forward modeling of near-field tsunami waveform and runup measurements improves the features that are not satisfactorily accounted for by the seismic wave inversion. The results show acute sensitivity of the runup to impulsive tsunami waves generated by near-trench slip. The adjusted finite fault model is able to reproduce the DART records across the Pacific Ocean in forward modeling of the far-field tsunami as well as the global seismic records through a finer-scale subfault moment- and rake-constrained inversion, thereby validating its ability to account for the tsunami and teleseismic observations without requiring an exotic source. The upsampled final model gives reasonably good fits to onshore and offshore geodetic observations albeit early after-slip effects and wedge faulting that cannot be reliably accounted for. The large predicted slip of over 20 m at shallow depth extending northward to 39.7°N indicates extensive rerupture and reduced seismic hazard of the 1896 tsunami earthquake zone, as inferred to varying extents by several recent joint and tsunami-only inversions.
The Devil in the Dark: A Fully Self-Consistent Seismic Model for Venus
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.
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.
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.
Self-consistent modeling of radio-frequency plasma generation in stellarators
Energy Technology Data Exchange (ETDEWEB)
Moiseenko, V. E., E-mail: moiseenk@ipp.kharkov.ua; Stadnik, Yu. S., E-mail: stadnikys@kipt.kharkov.ua [National Academy of Sciences of Ukraine, National Science Center Kharkov Institute of Physics and Technology (Ukraine); Lysoivan, A. I., E-mail: a.lyssoivan@fz-juelich.de [Royal Military Academy, EURATOM-Belgian State Association, Laboratory for Plasma Physics (Belgium); Korovin, V. B. [National Academy of Sciences of Ukraine, National Science Center Kharkov Institute of Physics and Technology (Ukraine)
2013-11-15
A self-consistent model of radio-frequency (RF) plasma generation in stellarators in the ion cyclotron frequency range is described. The model includes equations for the particle and energy balance and boundary conditions for Maxwell’s equations. The equation of charged particle balance takes into account the influx of particles due to ionization and their loss via diffusion and convection. The equation of electron energy balance takes into account the RF heating power source, as well as energy losses due to the excitation and electron-impact ionization of gas atoms, energy exchange via Coulomb collisions, and plasma heat conduction. The deposited RF power is calculated by solving the boundary problem for Maxwell’s equations. When describing the dissipation of the energy of the RF field, collisional absorption and Landau damping are taken into account. At each time step, Maxwell’s equations are solved for the current profiles of the plasma density and plasma temperature. The calculations are performed for a cylindrical plasma. The plasma is assumed to be axisymmetric and homogeneous along the plasma column. The system of balance equations is solved using the Crank-Nicholson scheme. Maxwell’s equations are solved in a one-dimensional approximation by using the Fourier transformation along the azimuthal and longitudinal coordinates. Results of simulations of RF plasma generation in the Uragan-2M stellarator by using a frame antenna operating at frequencies lower than the ion cyclotron frequency are presented. The calculations show that the slow wave generated by the antenna is efficiently absorbed at the periphery of the plasma column, due to which only a small fraction of the input power reaches the confinement region. As a result, the temperature on the axis of the plasma column remains low, whereas at the periphery it is substantially higher. This leads to strong absorption of the RF field at the periphery via the Landau mechanism.
Self-consistent random phase approximation - application to systems of strongly correlated fermions
International Nuclear Information System (INIS)
Jemai, M.
2004-07-01
In the present thesis we have applied the self consistent random phase approximation (SCRPA) to the Hubbard model with a small number of sites (a chain of 2, 4, 6,... sites). Earlier SCRPA had produced very good results in other models like the pairing model of Richardson. It was therefore interesting to see what kind of results the method is able to produce in the case of a more complex model like the Hubbard model. To our great satisfaction the case of two sites with two electrons (half-filling) is solved exactly by the SCRPA. This may seem a little trivial but the fact is that other respectable approximations like 'GW' or the approach with the Gutzwiller wave function yield results still far from exact. With this promising starting point, the case of 6 sites at half filling was considered next. For that case, evidently, SCRPA does not any longer give exact results. However, they are still excellent for a wide range of values of the coupling constant U, covering for instance the phase transition region towards a state with non zero magnetisation. We consider this as a good success of the theory. Non the less the case of 4 sites (a plaquette), as indeed all cases with 4n sites at half filling, turned out to have a problem because of degeneracies at the Hartree Fock level. A generalisation of the present method, including in addition to the pairs, quadruples of Fermions operators (called second RPA) is proposed to also include exactly the plaquette case in our approach. This is therefore a very interesting perspective of the present work. (author)
A self-consistent model of the three-phase interstellar medium in disk galaxies
International Nuclear Information System (INIS)
Wang, Z.
1989-01-01
In the present study the author analyzes a number of physical processes concerning velocity and spatial distributions, ionization structure, pressure variation, mass and energy balance, and equation of state of the diffuse interstellar gas in a three phase model. He also considers the effects of this model on the formation of molecular clouds and the evolution of disk galaxies. The primary purpose is to incorporate self-consistently the interstellar conditions in a typical late-type galaxy, and to relate these to various observed large-scale phenomena. He models idealized situations both analytically and numerically, and compares the results with observational data of the Milky Way Galaxy and other nearby disk galaxies. Several main conclusions of this study are: (1) the highly ionized gas found in the lower Galactic halo is shown to be consistent with a model in which the gas is photoionized by the diffuse ultraviolet radiation; (2) in a quasi-static and self-regulatory configuration, the photoelectric effects of interstellar grains are primarily responsible for heating the cold (T ≅ 100K) gas; the warm (T ≅ 8,000K) gas may be heated by supernova remnants and other mechanisms; (3) the large-scale atomic and molecular gas distributions in a sample of 15 disk galaxies can be well explained if molecular cloud formation and star formation follow a modified Schmidt Law; a scaling law for the radial gas profiles is proposed based on this model, and it is shown to be applicable to the nearby late-type galaxies where radio mapping data is available; for disk galaxies of earlier type, the effect of their massive central bulges may have to be taken into account
Energy Technology Data Exchange (ETDEWEB)
Samanta, Kousik [Department of Chemistry, Rice University, Houston, TX 77005 (United States); Yeager, Danny L. [Department of Chemistry, Texas A and M University, College Station, TX 77843 (United States)
2015-01-22
Resonances are temporarily bound states which lie in the continuum part of the Hamiltonian. If the electronic coordinates of the Hamiltonian are scaled (“dilated”) by a complex parameter, η = αe{sup iθ} (α, θ real), then its complex eigenvalues represent the scattering states (resonant and non-resonant) while the eigenvalues corresponding to the bound states and the ionization and the excitation thresholds remain real and unmodified. These make the study of these transient species amenable to the bound state methods. We developed a quadratically convergent multiconfigurational self-consistent field method (MCSCF), a well-established bound-state technique, combined with a dilated Hamiltonian to investigate resonances. This is made possible by the adoption of a second quantization algebra suitable for a set of “complex conjugate biorthonormal” spin orbitals and a modified step-length constraining algorithm to control the walk on the complex energy hypersurface while searching for the stationary point using a multidimensional Newton-Raphson scheme. We present our computational results for the {sup 2}PBe{sup −} shape resonances using two different computationally efficient methods that utilize complex scaled MCSCF (i.e., CMCSCF). These two methods are to straightforwardly use CMCSCF energy differences and to obtain energy differences using an approximation to the complex multiconfigurational electron propagator. It is found that, differing from previous computational studies by others, there are actually two {sup 2}PBe{sup −} shape resonances very close in energy. In addition, N{sub 2} resonances are examined using one of these methods.
Temperature dependent empirical pseudopotential theory for self-assembled quantum dots.
Wang, Jianping; Gong, Ming; Guo, Guang-Can; He, Lixin
2012-11-28
We develop a temperature dependent empirical pseudopotential theory to study the electronic and optical properties of self-assembled quantum dots (QDs) at finite temperature. The theory takes the effects of both lattice expansion and lattice vibration into account. We apply the theory to InAs/GaAs QDs. For the unstrained InAs/GaAs heterostructure, the conduction band offset increases whereas the valence band offset decreases with increasing temperature, and there is a type-I to type-II transition at approximately 135 K. Yet, for InAs/GaAs QDs, the holes are still localized in the QDs even at room temperature, because the large lattice mismatch between InAs and GaAs greatly enhances the valence band offset. The single-particle energy levels in the QDs show a strong temperature dependence due to the change of confinement potentials. Because of the changes of the band offsets, the electron wavefunctions confined in QDs increase by about 1-5%, whereas the hole wavefunctions decrease by about 30-40% when the temperature increases from 0 to 300 K. The calculated recombination energies of excitons, biexcitons and charged excitons show red shifts with increasing temperature which are in excellent agreement with available experimental data.
Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange
International Nuclear Information System (INIS)
Bylaska, Eric J.; Tsemekhman, Kiril L.; Baden, Scott B.; Weare, John H.; Jonsson, Hannes
2011-01-01
One of the more persistent failures of conventional density functional theory (DFT) methods has been their failure to yield localized charge states such as polarons, excitons and solitons in solid-state and extended systems. It has been suggested that conventional DFT functionals, which are not self-interaction free, tend to favor delocalized electronic states since self-interaction creates a Coulomb barrier to charge localization. Pragmatic approaches in which the exchange correlation functionals are augmented with small amount of exact exchange (hybrid-DFT, e.g. B3LYP and PBE0) have shown promise in localizing charge states and predicting accurate band gaps and reaction barriers. We have developed a parallel algorithm for implementing exact exchange into pseudopotential plane-wave density functional theory and we have implemented it in the NWChem program package. The technique developed can readily be employed in plane-wave DFT programs. Furthermore, atomic forces and stresses are straightforward to implement, making it applicable to both confined and extended systems, as well as to Car-Parrinello ab initio molecular dynamic simulations. This method has been applied to several systems for which conventional DFT methods do not work well, including calculations for band gaps in oxides and the electronic structure of a charge trapped state in the Fe(II) containing mica, annite.
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.
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.
Net Rotation of the Lithosphere in Mantle Convection Models with Self-consistent Plate Generation
Gerault, M.; Coltice, N.
2017-12-01
Lateral variations in the viscosity structure of the lithosphere and the mantle give rise to a discordant motion between the two. In a deep mantle reference frame, this motion is called the net rotation of the lithosphere. Plate motion reconstructions, mantle flow computations, and inferences from seismic anisotropy all indicate some amount of net rotation using different mantle reference frames. While the direction of rotation is somewhat consistent across studies, the predicted amplitudes range from 0.1 deg/Myr to 0.3 deg/Myr at the present-day. How net rotation rates could have differed in the past is also a subject of debate and strong geodynamic arguments are missing from the discussion. This study provides the first net rotation calculations in 3-D spherical mantle convection models with self-consistent plate generation. We run the computations for billions of years of numerical integration. We look into how sensitive the net rotation is to major tectonic events, such as subduction initiation, continental breakup and plate reorganisations, and whether some governing principles from the models could guide plate motion reconstructions. The mantle convection problem is solved with the finite volume code StagYY using a visco-pseudo-plastic rheology. Mantle flow velocities are solely driven by buoyancy forces internal to the system, with free slip upper and lower boundary conditions. We investigate how the yield stress, the mantle viscosity structure and the properties of continents affect the net rotation over time. Models with large lateral viscosity variations from continents predict net rotations that are at least threefold faster than those without continents. Models where continents cover a third of the surface produce net rotation rates that vary from nearly zero to over 0.3 deg/Myr with rapide increase during continental breakup. The pole of rotation appears to migrate along no particular path. For all models, regardless of the yield stress and the
GRACE L1b inversion through a self-consistent modified radial basis function approach
Yang, Fan; Kusche, Juergen; Rietbroek, Roelof; Eicker, Annette
2016-04-01
Implementing a regional geopotential representation such as mascons or, more general, RBFs (radial basis functions) has been widely accepted as an efficient and flexible approach to recover the gravity field from GRACE (Gravity Recovery and Climate Experiment), especially at higher latitude region like Greenland. This is since RBFs allow for regionally specific regularizations over areas which have sufficient and dense GRACE observations. Although existing RBF solutions show a better resolution than classical spherical harmonic solutions, the applied regularizations cause spatial leakage which should be carefully dealt with. It has been shown that leakage is a main error source which leads to an evident underestimation of yearly trend of ice-melting over Greenland. Unlike some popular post-processing techniques to mitigate leakage signals, this study, for the first time, attempts to reduce the leakage directly in the GRACE L1b inversion by constructing an innovative modified (MRBF) basis in place of the standard RBFs to retrieve a more realistic temporal gravity signal along the coastline. Our point of departure is that the surface mass loading associated with standard RBF is smooth but disregards physical consistency between continental mass and passive ocean response. In this contribution, based on earlier work by Clarke et al.(2007), a physically self-consistent MRBF representation is constructed from standard RBFs, with the help of the sea level equation: for a given standard RBF basis, the corresponding MRBF basis is first obtained by keeping the surface load over the continent unchanged, but imposing global mass conservation and equilibrium response of the oceans. Then, the updated set of MRBFs as well as standard RBFs are individually employed as the basis function to determine the temporal gravity field from GRACE L1b data. In this way, in the MRBF GRACE solution, the passive (e.g. ice melting and land hydrology response) sea level is automatically
Towards three-dimensional continuum models of self-consistent along-strike megathrust segmentation
Pranger, Casper; van Dinther, Ylona; May, Dave; Le Pourhiet, Laetitia; Gerya, Taras
2016-04-01
into one algorithm. We are working towards presenting the first benchmarked 3D dynamic rupture models as an important step towards seismic cycle modelling of megathrust segmentation in a three-dimensional subduction setting with slow tectonic loading, self consistent fault development, and spontaneous seismicity.
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
Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers
Cartar, William; Mørk, Jesper; Hughes, Stephen
2017-08-01
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-level emitters are solved numerically. Phenomenological pure dephasing and incoherent pumping is added to the optical Bloch equations to allow for a dynamical lasing regime, but the cavity-mediated radiative dynamics and gain coupling of each QD dipole (artificial atom) is contained self-consistently within the model. These Maxwell-Bloch equations are implemented by using Lumerical's flexible material plug-in tool, which allows a user to define additional equations of motion for the nonlinear polarization. We implement the gain ensemble within triangular-lattice photonic-crystal cavities of various length N (where N refers to the number of missing holes), and investigate the cavity mode characteristics and the threshold regime as a function of cavity length. We develop effective two-dimensional model simulations which are derived after studying the full three-dimensional passive material structures by matching the cavity quality factors and resonance properties. We also demonstrate how to obtain the correct point-dipole radiative decay rate from Fermi's golden rule, which is captured naturally by the FDTD method. Our numerical simulations predict that the pump threshold plateaus around cavity lengths greater than N =9 , which we identify as a consequence of the complex spatial dynamics and gain coupling from the inhomogeneous QD ensemble. This behavior is not expected from simple rate-equation analysis commonly adopted in the literature, but is in qualitative agreement with recent experiments. Single-mode to multimode lasing is also observed, depending on the spectral peak frequency of the QD ensemble. Using a statistical modal analysis of the average decay rates, we also
Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling
Energy Technology Data Exchange (ETDEWEB)
Pera, H.; Kleijn, J. M.; Leermakers, F. A. M., E-mail: Frans.leermakers@wur.nl [Laboratory of Physical Chemistry and Colloid Science, Wageningen University, Dreijenplein 6, 6307 HB Wageningen (Netherlands)
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 k{sub c} and k{sup ¯} and the preferred monolayer curvature J{sub 0}{sup 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{sub c} and the area compression modulus k{sub 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{sup ¯} and J{sub 0}{sup m} can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k{sup ¯} and J{sub 0}{sup m} change sign with relevant parameter changes. Although typically k{sup ¯}<0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J{sub 0}{sup m}≫0, especially at low ionic
Self-consistent two-phase AGN torus models⋆. SED library for observers
Siebenmorgen, Ralf; Heymann, Frank; Efstathiou, Andreas
2015-11-01
We assume that dust near active galactic nuclei (AGNs) is distributed in a torus-like geometry, which can be described as a clumpy medium or a homogeneous disk, or as a combination of the two (i.e. a two-phase medium). The dust particles considered are fluffy and have higher submillimeter emissivities than grains in the diffuse interstellar medium. The dust-photon interaction is treated in a fully self-consistent three-dimensional radiative transfer code. We provide an AGN library of spectral energy distributions (SEDs). Its purpose is to quickly obtain estimates of the basic parameters of the AGNs, such as the intrinsic luminosity of the central source, the viewing angle, the inner radius, the volume filling factor and optical depth of the clouds, and the optical depth of the disk midplane, and to predict the flux at yet unobserved wavelengths. The procedure is simple and consists of finding an element in the library that matches the observations. We discuss the general properties of the models and in particular the 10 μm silicate band. The AGN library accounts well for the observed scatter of the feature strengths and wavelengths of the peak emission. AGN extinction curves are discussed and we find that there is no direct one-to-one link between the observed extinction and the wavelength dependence of the dust cross sections. We show that objects in the library cover the observed range of mid-infrared colors of known AGNs. The validity of the approach is demonstrated by matching the SEDs of a number of representative objects: Four Seyferts and two quasars for which we present new Herschel photometry, two radio galaxies, and one hyperluminous infrared galaxy. Strikingly, for the five luminous objects we find that pure AGN models fit the SED without needing to postulate starburst activity. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.The SED
The q-deformed mKP hierarchy with self-consistent sources, Wronskian solutions and solitons
International Nuclear Information System (INIS)
Lin Runliang; Peng Hua; Manas, Manuel
2010-01-01
Based on the eigenfunction symmetry constraint of the q-deformed modified KP hierarchy, a q-deformed mKP hierarchy with self-consistent sources (q-mKPHSCSs) is constructed. The q-mKPHSCSs contain two types of q-deformed mKP equation with self-consistent sources. By the combination of the dressing method and the method of variation of constants, a generalized dressing approach is proposed to solve the q-deformed KP hierarchy with self-consistent sources (q-KPHSCSs). Using the gauge transformation between the q-KPHSCSs and the q-mKPHSCSs, the q-deformed Wronskian solutions for the q-KPHSCSs and the q-mKPHSCSs are obtained. The one-soliton solutions for the q-deformed KP (mKP) equation with a source are given explicitly.
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.
Inversion of Solid Earth's Varying Shape 2: Using Self-Consistency to Infer Static Ocean Topography
Blewitt, G.; Clarke, P. J.
2002-12-01
We have developed a spectral approach to invert for the redistribution of mass on the Earth's surface given precise global geodetic measurements of the solid Earth's geometrical shape. We used the elastic load Love number formalism to characterize the redistributed mass as a spherical harmonic expansion, truncated at some degree and order n. [Clarke and Blewitt, this meeting]. Here we incorporate the additional physical constraint that the sea surface in hydrostatic equilibrium corresponds to an equipotential surface, to infer the non-steric component of static ocean topography. Our model rigorously accounts for self-gravitation of the ocean, continental surface mass, and the deformed solid Earth, such that the sea surface adopts a new equipotential surface consistent with ocean-land mass exchange, deformation of the geoid, deformation of the sea floor, and the geographical configuration of the oceans and continents. We develop a self-consistent spectral inversion method to solve for the distribution of continental surface mass that would generate geographic variations in relative mean sea level such that the total (ocean plus continental) mass distribution agrees with the original geodetic estimates to degree and order n. We apply this theory to study the contribution of seasonal inter-hemispheric (degree-1) mass transfer to seasonal variation in static ocean topography, using a published empirical seasonal model for degree-1 surface loading derived using GPS coordinate time series from the global IGS network [Blewitt et al., Science 294, 2,342-2,345, 2001]. The resulting predictions of seasonal variations of relative sea level strongly depend on location, with peak variations ranging from 3 mm to 19 mm. The largest peak variations are predicted in mid-August around Antarctica and the southern hemisphere in general; the lowest variations are predicted in the northern hemisphere. Corresponding maximum continental loading occurs in Canada and Siberia at the water
International Nuclear Information System (INIS)
Flocard, H.
1975-04-01
Hartree-Fock results concerning the ground state properties of some S-D shell nuclei are discussed. Two different Skyrme interactions have been used. They both lead to good agreement with the experimental total binding energies, charge radii and multipole moments. In particular the observed prolate-oblate transitions occuring in the S-D shell are reproduced. The calculated spectroscopic factors are also shown to be consistent with experimental data [fr
A Self-consistent Model of a Ray Through the Orion Complex
Abel, N. P.; Ferland, G. J.
2003-12-01
The Orion Complex is the best studied region of active star formation, with observational data available over the entire electromagnetic spectrum. These extensive observations give us a good idea of the physical structure of Orion, that being a thin ( ˜ 0.1 parsec) blister H II region on the face of the molecular cloud OMC-1. A PDR, where the transition from atoms & ions to molecules occurs, forms an interface between the two. Most of the physical processes are driven by starlight from the Trapezium cluster, with the star Ori C being the strongest source of radiation. Observations made towards lines of sight near Ori C reveal numerous H II and molecular line intensities. Photoionization calculations have played an important role in determining the physical properties of the regions where these lines originate, but thus far have treated the H II region and PDR as separate problems. Actually these regions are energized by the same source of radiation, with the gas hydrodynamics providing the physical link between them. Here were present a unified physical model of a single ray through the Orion Complex. We choose a region 60'' west of Ori C, where extensive observations exist. These include lines that originate within the H II region, background PDR, and from regions deep inside OMC-1 itself. An improved treatment of the grain, molecular hydrogen, and CO physics have all been developed as part of the continuing evolution of the plasma code Cloudy, so that we can now simultaneously predict the full spectrum with few free parameters. This provides a holistic approach that will be validated in this well-studied environment then extended to the distant starburst galaxies. Acknowledgements: We thank the NSF and NASA for support.
Efficient mixing scheme for self-consistent all-electron charge density
Shishidou, Tatsuya; Weinert, Michael
2015-03-01
In standard ab initio density-functional theory calculations, the charge density ρ is gradually updated using the ``input'' and ``output'' densities of the current and previous iteration steps. To accelerate the convergence, Pulay mixing has been widely used with great success. It expresses an ``optimal'' input density ρopt and its ``residual'' Ropt by a linear combination of the densities of the iteration sequences. In large-scale metallic systems, however, the long range nature of Coulomb interaction often causes the ``charge sloshing'' phenomenon and significantly impacts the convergence. Two treatments, represented in reciprocal space, are known to suppress the sloshing: (i) the inverse Kerker metric for Pulay optimization and (ii) Kerker-type preconditioning in mixing Ropt. In all-electron methods, where the charge density does not have a converging Fourier representation, treatments equivalent or similar to (i) and (ii) have not been described so far. In this work, we show that, by going through the calculation of Hartree potential, one can accomplish the procedures (i) and (ii) without entering the reciprocal space. Test calculations are done with a FLAPW method.
Smith, H. T.; Richardson, J. D.
2017-12-01
Saturn's magnetosphere is unique in that the plumes from the small icy moon, Enceladus, serve at the primary source for heavy particles in Saturn's magnetosphere. The resulting co-orbiting neutral particles interact with ions, electrons, photons and other neutral particles to generate separate H2O, OH and O tori. Characterization of these toroidal distributions is essential for understanding Saturn magnetospheric sources, composition and dynamics. Unfortunately, limited direct observations of these features are available so modeling is required. A significant modeling challenge involves ensuring that either the plasma and neutral particle populations are not simply input conditions but can provide feedback to each population (i.e. are self-consistent). Jurac and Richardson (2005) executed such a self-consistent model however this research was performed prior to the return of Cassini data. In a similar fashion, we have coupled a 3-D neutral particle model (Smith et al. 2004, 2005, 2006, 2007, 2009, 2010) with a plasma transport model (Richardson 1998; Richardson & Jurac 2004) to develop a self-consistent model which is constrained by all available Cassini observations and current findings on Saturn's magnetosphere and the Enceladus plume source resulting in much more accurate neutral particle distributions. We present a new self-consistent model of the distribution of the Enceladus-generated neutral tori that is validated by all available observations. We also discuss the implications for source rate and variability.
Martinez-Veracoechea, Francisco J.; Escobedo, Fernando A.
2009-01-01
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
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...
Kalikmanov, V.I.; De Leeuw, S.W.
2002-01-01
We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory takes
Polotsky, A.; Charlaganov, M.; Xu, Y.P.; Leermakers, F.A.M.; Daoud, M.; Muller, A.H.E.; Dotera, T.; Borisov, O.V.
2008-01-01
We present theoretical arguments and experimental evidence for a longitudinal instability in core-shell cylindrical polymer brushes with a solvophobic inner (core) block and a solvophilic outer (shell) block in selective solvents. The two-gradient self-consistent field Scheutjens-Fleer (SCF-SF)
Modeling of the 3RS tau protein with self-consistent field method and Monte Carlo simulation
Leermakers, F.A.M.; Jho, Y.S.; Zhulina, E.B.
2010-01-01
Using a model with amino acid resolution of the 196 aa N-terminus of the 3RS tau protein, we performed both a Monte Carlo study and a complementary self-consistent field (SCF) analysis to obtain detailed information on conformational properties of these moieties near a charged plane (mimicking the
Feuz, L.; Leermakers, F.A.M.; Textor, M.; Borisov, O.V.
2008-01-01
The two-gradient version of the Scheutjens¿Fleer self-consistent field (SF-SCF) theory is employed to model the interaction between a molecular bottle brush with a polyelectrolyte backbone and neutral hydrophilic side chains and an oppositely charged surface. Our system mimics graft-copolymers with
The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table
van Setten, M. J.; Giantomassi, M.; Bousquet, E.; Verstraete, M. J.; Hamann, D. R.; Gonze, X.; Rignanese, G.-M.
2018-05-01
First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm-conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high precision. In this paper, we present our PSEUDODOJO framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PSEUDODOJO is an open source project, building on the ABIPY package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70,000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. The PSEUDODOJO hence provides a set of pseudopotentials and general purpose tools
Energy Technology Data Exchange (ETDEWEB)
Burkatzki, Mark Thomas
2008-07-01
The author presents scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for the main-group and 3d-transition-metal elements. The pseudopotentials do not exhibit a singularity at the nucleus and are therefore suitable for quantum Monte Carlo (QMC) calculations. The author demonstrates their transferability through extensive benchmark calculations of atomic excitation spectra as well as molecular properties. In particular, the author computes the vibrational frequencies and binding energies of 26 first- and second-row diatomic molecules using post Hartree-Fock methods, finding excellent agreement with the corresponding all-electron values. The author shows that the presented pseudopotentials give superior accuracy than other existing pseudopotentials constructed specifically for QMC. The localization error and the efficiency in QMC are discussed. The author also presents QMC calculations for selected atomic and diatomic 3d-transitionmetal systems. Finally, valence basis sets of different sizes (VnZ with n=D,T,Q,5 for 1st and 2nd row; with n=D,T for 3rd to 5th row; with n=D,T,Q for the 3d transition metals) optimized for the pseudopotentials are presented. (orig.)
The PSML format and library for norm-conserving pseudopotential data curation and interoperability
García, Alberto; Verstraete, Matthieu J.; Pouillon, Yann; Junquera, Javier
2018-06-01
Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to compare their results. At the same time, existing formats lack provenance data, which makes it difficult to track and document computational workflows. To address these problems, we first propose a file format (PSML) that maps the basic concepts of the norm-conserving pseudopotential domain in a flexible form and supports the inclusion of provenance information and other important metadata. Second, we provide a software library (libPSML) that can be used by electronic structure codes to transparently extract the information in the file and adapt it to their own data structures, or to create converters for other formats. Support for the new file format has been already implemented in several pseudopotential generator programs (including ATOM and ONCVPSP), and the library has been linked with SIESTA and ABINIT, allowing them to work with the same pseudopotential operator (with the same local part and fully non-local projectors) thus easing the comparison of their results for the structural and electronic properties, as shown for several example systems. This methodology can be easily transferred to any other package that uses norm-conserving pseudopotentials, and offers a proof-of-concept for a general approach to interoperability.
First-principle optimal local pseudopotentials construction via optimized effective potential method
International Nuclear Information System (INIS)
Mi, Wenhui; Zhang, Shoutao; Wang, Yanchao; Ma, Yanming; Miao, Maosheng
2016-01-01
The local pseudopotential (LPP) is an important component of orbital-free density functional theory, a promising large-scale simulation method that can maintain information on a material’s electron state. The LPP is usually extracted from solid-state density functional theory calculations, thereby it is difficult to assess its transferability to cases involving very different chemical environments. Here, we reveal a fundamental relation between the first-principles norm-conserving pseudopotential (NCPP) and the LPP. On the basis of this relationship, we demonstrate that the LPP can be constructed optimally from the NCPP for a large number of elements using the optimized effective potential method. Specially, our method provides a unified scheme for constructing and assessing the LPP within the framework of first-principles pseudopotentials. Our practice reveals that the existence of a valid LPP with high transferability may strongly depend on the element.
Energy Technology Data Exchange (ETDEWEB)
Richard, N
2002-07-01
In the Density Functional Theory Framework, the pseudopotential formalism offers a broader scope of study than other theoretical methods such as global relaxation of the parameters of the cell or ab initio molecular dynamics simulations. This method has been widely used to study light elements or transition metals but never to study f elements. We have generated two non local norm conserving Trouillier-Martins pseudopotentials (one in LDA and one in GGA) for the cerium. To check the validity of the pseudopotentials, we have calculated the equilibrium volume and the incompressibility modulus and compared our results to previous all-electron calculations. If the GGA and non linear core corrections are used, the equation of state is in a good agreement with the experimental equation of state. A static study of the previously proposed high pressure phases give a transitions fcc-a''(I)-bct. Using the pseudopotentials we have generated, an ab initio molecular dynamics simulation at constant pressure, in the region between 5 and 12 GPa where the stable phase of cerium is not well defined, lead us to predict that a centred monoclinic structure, as the a''(I) phase previously observed in some experiments, is the most stable phase. We have also generated pseudopotentials for the light actinides (Th, Pa, U and Np). We have study their phase transitions under pressure at zero temperature. We compared our results with all electron results. The structure parameters have always been relaxed in this study. And for the first time in pseudopotential calculation, the spin-orbit coupling has been taken into account. The curves describing the variation of the volume or the incompressibility modulus depending on the elements and the phase transitions are always in agreement with the one found in the all electron calculations. (author)
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
A modified KdV equation with self-consistent sources in non-uniform media and soliton dynamics
International Nuclear Information System (INIS)
Zhang Dajun; Bi Jinbo; Hao Honghai
2006-01-01
Two non-isospectral modified KdV equations with self-consistent sources are derived, which correspond to the time-dependent spectral parameter λ satisfying λ t = λ and λ t = λ 3 , respectively. Gauge transformation between the first non-isospectral equation (corresponding to λ t = λ) and its isospectral counterpart is given, from which exact solutions and conservation laws for the non-isospectral one are easily listed. Besides, solutions to the two non-isospectral modified KdV equations with self-consistent sources are derived by means of the Hirota method and the Wronskian technique, respectively. Non-isospectral dynamics and source effects, including one-soliton characteristics in non-uniform media, two-solitons scattering and special behaviours related to sources (for example, the 'ghost' solitons in the degenerate two-soliton case), are investigated analytically
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.
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.
Wellens, Thomas; Jalabert, Rodolfo A.
2016-10-01
We develop a self-consistent theory describing the spin and spatial electron diffusion in the impurity band of doped semiconductors under the effect of a weak spin-orbit coupling. The resulting low-temperature spin-relaxation time and diffusion coefficient are calculated within different schemes of the self-consistent framework. The simplest of these schemes qualitatively reproduces previous phenomenological developments, while more elaborate calculations provide corrections that approach the values obtained in numerical simulations. The results are universal for zinc-blende semiconductors with electron conductance in the impurity band, and thus they are able to account for the measured spin-relaxation times of materials with very different physical parameters. From a general point of view, our theory opens a new perspective for describing the hopping dynamics in random quantum networks.
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)
Energy Technology Data Exchange (ETDEWEB)
Finzel, Kati, E-mail: kati.finzel@liu.se [Linköpings University, IFM Department of Physics, 58183 Linköping (Sweden)
2016-01-21
The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.
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...... to the full configuration interaction limit. Comparisons are made with state-averaged MCSCF results for MgH2 and finite-difference configuration interaction by perturbation with multiconfigurational zeroth-order wave function reflected by interactive process (CIPSI) results for BH....
International Nuclear Information System (INIS)
Nieter, Chet
2010-01-01
Superconducting radio frequency (SRF) cavities are a popular choice among researchers designing new accelerators because of the reduced power losses due to surface resistance. However, SRF cavities still have unresolved problems, including the loss of power to stray electrons. Sources of these electrons are field emission from the walls and ionization of background gas, but the predominant source is secondary emission yield (SEY) from electron impact. When the electron motion is in resonance with the cavity fields the electrons strike the cavity surface repeatedly creating a resonant build up of electrons referred to as multipacting. Cavity shaping has successfully reduced multipacting for cavities used in very high energy accelerators. However, multipacting is still a concern for the cavity power couplers, where shaping is not possible, and for cavities used to accelerate particles at moderate velocities. This Phase II project built upon existing models in the VORPAL simulation framework to allow for simulations of multipacting behavior in SRF cavities and their associated structures. The technical work involved allowed existing models of secondary electron generation to work with the complex boundary conditions needed to model the cavity structures. The types of data produced by VORPAL were also expanded to include data common used by cavity designers to evaluate cavity performance. Post-processing tools were also modified to provide information directly related to the conditions that produce multipacting. These new methods were demonstrated by running simulations of a cavity design being developed by researchers at Jefferson National Laboratory to attempt to identify the multipacting that would be an issue for the cavity design being considered. These simulations demonstrate that VORPAL now has the capabilities to assist researchers working with SRF cavities to understand and identify possible multipacting issues with their cavity designs.
A new approach to systematic uncertainties and self-consistency in helium abundance determinations
International Nuclear Information System (INIS)
Aver, Erik; Olive, Keith A.; Skillman, Evan D.
2010-01-01
Tests of big bang nucleosynthesis and early universe cosmology require precision measurements for helium abundance determinations. However, efforts to determine the primordial helium abundance via observations of metal poor H II regions have been limited by significant uncertainties (compared with the value inferred from BBN theory using the CMB determined value of the baryon density). This work builds upon previous work by providing an updated and extended program in evaluating these uncertainties. Procedural consistency is achieved by integrating the hydrogen based reddening correction with the helium based abundance calculation, i.e., all physical parameters are solved for simultaneously. We include new atomic data for helium recombination and collisional emission based upon recent work by Porter \\etal and wavelength dependent corrections to underlying absorption are investigated. The set of physical parameters has been expanded here to include the effects of neutral hydrogen collisional emission. It is noted that Hγ and Hδ allow better isolation of the collisional effects from the reddening. Because of a degeneracy between the solutions for density and temperature, the precision of the helium abundance determinations is limited. Also, at lower temperatures (T ∼ p as 0.2561 ± 0.0108, in broad agreement with the WMAP result. Alternatively, a simple average of the data yields Y p 0.2566 ± 0.0028. Tests with synthetic data show a potential for distinct improvement, via removal of underlying absorption, using higher resolution spectra. A small bias in the abundance determination can be reduced significantly and the calculated helium abundance error can be reduced by ∼ 25%
Odd-even mass differences from self-consistent mean field theory
International Nuclear Information System (INIS)
Bertsch, G. F.; Bertulani, C. A.; Nazarewicz, W.; Schunck, N.; Stoitsov, M. V.
2009-01-01
We survey odd-even nuclear binding energy staggering using density functional theory with several treatments of the pairing interaction including the BCS, Hartree-Fock-Bogoliubov, and the Hartree-Fock-Bogoliubov with the Lipkin-Nogami approximation. We calculate the second difference of binding energies and compare the results with 443 measured neutron energy differences in isotope chains and 418 measured proton energy differences in isotone chains. The particle-hole part of the energy functional is taken as the SLy4 Skyrme parametrization, and the pairing part of the functional is based on a contact interaction with possible density dependence. An important feature of the data, reproduced by the theory, is the sharp gap quenching at magic numbers. With the strength of the interaction as a free parameter, the theory can reproduce the data to an rms accuracy of about 0.25 MeV. This is slightly better than a single-parameter phenomenological description but slightly poorer than the usual two-parameter phenomenological form c/A α . The following conclusions can be made about the performance of common parametrization of the pairing interaction: (i) there is a weak preference for a surface-peaked neutron-neutron pairing, which might be attributable to many-body effects, (ii) a larger strength is required in the proton pairing channel than in the neutron pairing channel, and (iii) pairing strengths adjusted to the well-known spherical isotope chains are too weak to give a good overall fit to the mass differences
A new six-component super soliton hierarchy and its self-consistent sources and conservation laws
International Nuclear Information System (INIS)
Wei Han-yu; Xia Tie-cheng
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. (paper)
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)
International Nuclear Information System (INIS)
Kobayasi, Masato; Matsuyanagi, Kenichi; Nakatsukasa, Takashi; Matsuo, Masayuki
2003-01-01
The adiabatic self-consistent collective coordinate method is applied to an exactly solvable multi-O(4) model that is designed to describe nuclear shape coexistence phenomena. The collective mass and dynamics of large amplitude collective motion in this model system are analyzed, and it is shown that the method yields a faithful description of tunneling motion through a barrier between the prolate and oblate local minima in the collective potential. The emergence of the doublet pattern is clearly described. (author)
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
Self-consistent DFT +U method for real-space time-dependent density functional theory calculations
Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel
2017-12-01
We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.
Directory of Open Access Journals (Sweden)
Zhongqiang Xiong
2018-01-01
Full Text Available In this work, trying to avoid difficulty of application due to the irregular filler shapes in experiments, self-consistent and differential self-consistent methods were combined to obtain a decoupled equation. The combined method suggests a tenor γ independent of filler-contents being an important connection between high and low filler-contents. On one hand, the constant parameter can be calculated by Eshelby’s inclusion theory or the Mori–Tanaka method to predict effective properties of composites coinciding with its hypothesis. On the other hand, the parameter can be calculated with several experimental results to estimate the effective properties of prepared composites of other different contents. In addition, an evaluation index σ f ′ of the interactional strength between matrix and fillers is proposed based on experiments. In experiments, a hyper-dispersant was synthesized to prepare polypropylene/calcium carbonate (PP/CaCO3 composites up to 70 wt % of filler-content with dispersion, whose dosage was only 5 wt % of the CaCO3 contents. Based on several verifications, it is hoped that the combined self-consistent method is valid for other two-phase composites in experiments with the same application progress as in this work.
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).
Energy Technology Data Exchange (ETDEWEB)
Rakhecha, Shalu, E-mail: shalurakhecha@yahoo.com; Vyas, P. R.; Gohel, V. B. [Department of Physics, School of Sciences, Gujarat University, Ahmedabad - 380009, Gujarat (India); Bhatt, N. K. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, Gujarat (India)
2016-05-06
In the present communication, we have computed static and dynamic properties (binding energy-E, bulk modulus-B and second moment- <ω{sup 2}>) as well as first order pressure induced phase transition (FCC-BCC) using local form of pseudopotential for Calcium and Strontium. The form of pseudopotential used for the computation is directly extracted from Generalized Pseudopotential Theory (GPT) which contains three parameters (r{sub c}, r{sub d} and β). We have suggested a simple method using which pseudopotential is determined by single parameter (β). Our computed results for binding energy and bulk modulii are in excellent agreement with experimental findings and are better than other theoretical results. The present study confirms that s-d hybridization is accounted properly in the presently used pseudopotential and can be extended for the study of lattice mechanical properties of these metals.
Gomes, J. M.; Papaderos, P.
2017-07-01
The goal of population spectral synthesis (pss; also referred to as inverse, semi-empirical evolutionary- or fossil record approach) is to decipher from the spectrum of a galaxy the mass, age and metallicity of its constituent stellar populations. This technique, which is the reverse of but complementary to evolutionary synthesis, has been established as fundamental tool in extragalactic research. It has been extensively applied to large spectroscopic data sets, notably the SDSS, leading to important insights into the galaxy assembly history. However, despite significant improvements over the past decade, all current pss codes suffer from two major deficiencies that inhibit us from gaining sharp insights into the star-formation history (SFH) of galaxies and potentially introduce substantial biases in studies of their physical properties (e.g., stellar mass, mass-weighted stellar age and specific star formation rate). These are I) the neglect of nebular emission in spectral fits, consequently; II) the lack of a mechanism that ensures consistency between the best-fitting SFH and the observed nebular emission characteristics of a star-forming (SF) galaxy (e.g., hydrogen Balmer-line luminosities and equivalent widths-EWs, shape of the continuum in the region around the Balmer and Paschen jump). In this article, we present fado (Fitting Analysis using Differential evolution Optimization) - a conceptually novel, publicly available pss tool with the distinctive capability of permitting identification of the SFH that reproduces the observed nebular characteristics of a SF galaxy. This so-far unique self-consistency concept allows us to significantly alleviate degeneracies in current spectral synthesis, thereby opening a new avenue to the exploration of the assembly history of galaxies. The innovative character of fado is further augmented by its mathematical foundation: fado is the first pss code employing genetic differential evolution optimization. This, in conjunction
Energy Technology Data Exchange (ETDEWEB)
Greczynski, G., E-mail: grzgr@ifm.liu.se; Hultman, L.
2016-11-30
Highlights: • We present first self-consistent model of TiN core level spectra with a cross-peak qualitative and quantitative agreement. • Model is tested for a series of TiN thin films oxidized to different extent by varying the venting temperature. • Conventional deconvolution process relies on reference binding energies that typically show large spread introducing ambiguity. • By imposing requirement of quantitative cross-peak self-consistency reliability of extracted chemical information is enhanced. • We propose that the cross-peak self-consistency should be a prerequisite for reliable XPS peak modelling. - Abstract: We present first self-consistent modelling of x-ray photoelectron spectroscopy (XPS) Ti 2p, N 1s, O 1s, and C 1s core level spectra with a cross-peak quantitative agreement for a series of TiN thin films grown by dc magnetron sputtering and oxidized to different extent by varying the venting temperature T{sub v} of the vacuum chamber before removing the deposited samples. So-obtained film series constitute a model case for XPS application studies, where certain degree of atmosphere exposure during sample transfer to the XPS instrument is unavoidable. The challenge is to extract information about surface chemistry without invoking destructive pre-cleaning with noble gas ions. All TiN surfaces are thus analyzed in the as-received state by XPS using monochromatic Al Kα radiation (hν = 1486.6 eV). Details of line shapes and relative peak areas obtained from deconvolution of the reference Ti 2p and N 1 s spectra representative of a native TiN surface serve as an input to model complex core level signals from air-exposed surfaces, where contributions from oxides and oxynitrides make the task very challenging considering the influence of the whole deposition process at hand. The essential part of the presented approach is that the deconvolution process is not only guided by the comparison to the reference binding energy values that often show
Effect of the forcing term in the pseudopotential lattice Boltzmann modeling of thermal flows.
Li, Qing; Luo, K H
2014-05-01
The pseudopotential lattice Boltzmann (LB) model is a popular model in the LB community for simulating multiphase flows. Recently, several thermal LB models, which are based on the pseudopotential LB model and constructed within the framework of the double-distribution-function LB method, were proposed to simulate thermal multiphase flows [G. Házi and A. Márkus, Phys. Rev. E 77, 026305 (2008); L. Biferale, P. Perlekar, M. Sbragaglia, and F. Toschi, Phys. Rev. Lett. 108, 104502 (2012); S. Gong and P. Cheng, Int. J. Heat Mass Transfer 55, 4923 (2012); M. R. Kamali et al., Phys. Rev. E 88, 033302 (2013)]. The objective of the present paper is to show that the effect of the forcing term on the temperature equation must be eliminated in the pseudopotential LB modeling of thermal flows. First, the effect of the forcing term on the temperature equation is shown via the Chapman-Enskog analysis. For comparison, alternative treatments that are free from the forcing-term effect are provided. Subsequently, numerical investigations are performed for two benchmark tests. The numerical results clearly show that the existence of the forcing-term effect will lead to significant numerical errors in the pseudopotential LB modeling of thermal flows.
Fully local orbital-free calculation of electronic structure using pseudopotentials
Pino, R.; Markvoort, Albert. J.; Santen, van R.A.; Hilbers, P.A.J.
2003-01-01
An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas–Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the
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.
Nahar, S. N.
2003-01-01
Most astrophysical plasmas entail a balance between ionization and recombination. We present new results from a unified method for self-consistent and ab initio calculations for the inverse processes of photoionization and (e + ion) recombination. The treatment for (e + ion) recombination subsumes the non-resonant radiative recombination and the resonant dielectronic recombination processes in a unified scheme (S.N. Nahar and A.K. Pradhan, Phys. Rev. A 49, 1816 (1994);H.L. Zhang, S.N. Nahar, and A.K. Pradhan, J.Phys.B, 32,1459 (1999)). Calculations are carried out using the R-matrix method in the close coupling approximation using an identical wavefunction expansion for both processes to ensure self-consistency. The results for photoionization and recombination cross sections may also be compared with state-of-the-art experiments on synchrotron radiation sources for photoionization, and on heavy ion storage rings for recombination. The new experiments display heretofore unprecedented detail in terms of resonances and background cross sections and thereby calibrate the theoretical data precisely. We find a level of agreement between theory and experiment at about 10% for not only the ground state but also the metastable states. The recent experiments therefore verify the estimated accuracy of the vast amount of photoionization data computed under the OP, IP and related works. features. Present work also reports photoionization cross sections including relativistic effects in the Breit-Pauli R-matrix (BPRM) approximation. Detailed features in the calculated cross sections exhibit the missing resonances due to fine structure. Self-consistent datasets for photoionization and recombination have so far been computed for approximately 45 atoms and ions. These are being reported in a continuing series of publications in Astrophysical J. Supplements (e.g. references below). These data will also be available from the electronic database TIPTOPBASE (http://heasarc.gsfc.nasa.gov)
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)
International Nuclear Information System (INIS)
Kitamoto, A.; Mulyanto
1993-01-01
The concept of capacity of B/T reactor and grouping for partitioning of HLW has been developed in order to perform 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 Te, 129 I, and 135 Cs), Group B ( 137 Cs and 90 Sr) and Group R (the partitioned remain of HLW). In this study P-T treatment were optimized for the in-core and out-core system, respectively. (author). 7 refs., 10 figs
International Nuclear Information System (INIS)
Barradas, N.P.; Wendler, E.; Jeynes, C.; Summers, S.; Reehal, H.S.; Summers, S.
1999-01-01
Full text: Hydrogenated amorphous silicon films are deposited by CVD onto insulating (silica) substrates for the fabrication of solar cells. 1.5MeV 4 He ERD/RBS is applied to the films, and a self consistent depth profile of Si and H using the simulated annealing (SA) algorithm was obtained for each sample. The analytical procedure is described in detail, and the confidence limits of the profiles are obtained using the Markov Chain Monte Carlo method which is a natural extension of the SA algorithm. We show how the results are of great benefit to the growers
International Nuclear Information System (INIS)
Hyland, G.J.; Ralph, J.
1982-07-01
From an empirical, self-consistent analysis of new high temperature data on the thermo-electric Seebeck coefficient and d.c. electrical conductivity, the value of the free energy controlling the equilibrium of the thermally induced reaction, 2U 4+ reversible U 3+ + U 5+ is determined (treating the U 3+ and U 5+ as small polarons) and used to calculate the contribution of the process to the high temperature thermal conductivity and specific heat of UO 2 . It is found that the transport properties can be completely accounted for in this way, but not the anomalous rise in specific heat - the origin of which remains obscure. (U.K.)
International Nuclear Information System (INIS)
Olson, G.L.; Comly, J.C.; La Gattuta, J.K.; Kilcrease, D.P.
1993-01-01
Spectral line shapes and line strengths have long been used to diagnose plasma temperatures and densities. In dense plasmas, the additional broadening due to Stark effects give additional information about the plasma density. We present calculations that are self-consistent in that the radiation fields of the line transitions and the atomic kinetics are iterated to convergence. Examples are given for simple plasmas with temperature gradients, density gradients, and velocity fields. Then a more complex example of a laser produced plasma is presented
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...
International Nuclear Information System (INIS)
Mason, R.J.
1982-01-01
The ANTHEM code for the study of CO 2 -laser-generated transport is outlined. ANTHEM treats the background plasma as coupled Eulerian thermal and ion fluids, and the suprathermal electrons as either a third fluid or a body of evolving collisional PIC particles. The electrons scatter off the ions; the suprathermals drag against the thermal background. Self-consistent E- and B-fields are computed by the Implicit Moment Method. The current status of the code is described. Typical output from ANTHEM is discussed with special application to Augmented-Return-Current CO 2 -laser-driven targets
International Nuclear Information System (INIS)
Arie, K.; Suzuki, M.; Kawashima, M.; Igashira, M.; Shimizu, A.; Fujii-e, Y.
1995-01-01
Feasibility of FP burning while maintaining fuel breeding capability for the Self-Consistent Nuclear Energy System is evaluated through neutron balance and a fast reactor core. It is shown that all radioactive FPs produced by itself can be burnt by a fast reactor while maintaining breeding capability, assuming separation of radioactive FP and stable FP isotopes. Assuming that the recovery system of fuel and FPs to be burnt is based on a pyro-chemical process, the major long-lived FPs of I, Pd, Tc, Sn, Se can be burnt with keeping breeding capability by suitability arranging materials in the fast reactor core. (Author)
A new six-component super soliton hierarchy and its self-consistent sources and conservation laws
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).
International Nuclear Information System (INIS)
Sapershtein, E.E.; Khodel', V.A.
1981-01-01
The problem of calculating the binding energy and self-consistent field of a nucleus in terms of the effective interaction of quasiparticles at the Fermi surface is solved. It is shown that for this one can go over from the system of N Fermi particles to a system of N interacting quasiparticles described by an effective quasiparticle Lagrangian L/sub q/. It is shown that the corresponding quasiparticle energy is equal to the ground-state energy of the system. The connection between the parameters of the effective Lagrangian and the constants of the quasiparticle interaction introduced in the theory of finite Fermi systems is established
International Nuclear Information System (INIS)
Pyatov, N.I.; Salamov, D.I.; Fayans, S.A.
1981-01-01
The properties of discrete and resonance isobaric 0 + states of nuclei are studied within the framework of a self-consistent approach. The equations for the charge-exchange effective field are solved in the coordinate representation taking the one-particle continuum into account exactly. Microscopic estimates of the analog-state energies and the matrix elements, transition densities, and strength functions of the isospin-allowed and forbidden Fermi transitions are obtained together with the values of the isospin admixtures in the ground states of the parent nuclei and their analogs. The escape widths of the isobaric resonances are also discussed
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.
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
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)
International Nuclear Information System (INIS)
Hoffmann, M.R.; Laidig, W.D.; Kim, K.S.; Fox, D.J.; Schaefer, H.F. III
1984-01-01
For equilateral triangle geometries (point group D/sub 3h/), the C 3 H 3 radical has a degenerate 2 E'' electronic ground state. Although the 2 A 2 and 2 B 1 components separate in energy for C/sub 2v/ geometries, these two components should have identical energies for equilateral triangle structures. In fact, when approximate wave functions are used and the orbitals not required to transform according to the D/sub 3h/ irreducible representations, an energy separation between the 2 A 2 and 2 B 1 components is observed. At the single configuration self-consistent field (SCF) level of theory this separation is 2.8 kcal with a double-zeta basis set and 2.4 kcal with double-zeta plus polarization. It has been demonstrated that this spurious separation may be greatly reduced using multiconfiguration self-consistent field (up to 7474 variationally optimum configurations) and configuration interaction (up to 60 685 space and spin adapted configurations) techniques. Configurations differing by three and four electrons from the Hartree--Fock reference function are found necessary to reduce the 2 A 2 - 2 B 1 separation to below 0.5 kcal
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
International Nuclear Information System (INIS)
Kaganovich, Igor D.; Polomarov, Oleg V.; Theodosiou, Constantine E.
2004-01-01
In low-pressure discharges, where the electron mean free path is larger or comparable with the discharge length, the electron dynamics is essentially nonlocal. Moreover, the electron energy distribution function (EEDF) deviates considerably from a Maxwellian. Therefore, an accurate kinetic description of the low-pressure discharges requires knowledge of the nonlocal conductivity operator and calculation of the non-Maxwellian EEDF. The previous treatments made use of simplifying assumptions: a uniform density profile and a Maxwellian EEDF. In the present study a self-consistent system of equations for the kinetic description of nonlocal, nonuniform, nearly collisionless plasmas of low-pressure discharges is reported. It consists of the nonlocal conductivity operator and the averaged kinetic equation for calculation of the non-Maxwellian EEDF. This system was applied to the calculation of collisionless heating in capacitively and inductively coupled plasmas. In particular, the importance of accounting for the nonuniform plasma density profile for computing the current density profile and the EEDF is demonstrated. The enhancement of collisionless heating due to the bounce resonance between the electron motion in the potential well and the external radio-frequency electric field is investigated. It is shown that a nonlinear and self-consistent treatment is necessary for the correct description of collisionless heating
Bhatia, K. G.; Vyas, S. M.; Patel, A. B.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.
2018-05-01
Using parameter-free (first principles local) pseudopotential, in the present communication we have calculated dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (µp), Young's modulus (Y) and Poisson's ratio (σ) in long wavelength limit. Our computed results are well agreed for C44 and B with experiment and with other theoretical results obtained within framework of second order perturbation pseudopotential theory. From the present study we conclude that pseudopotential used contain s-p hybridization and no extra term is required to account core-core repulsion.
Toward fully self-consistent simulation of the interaction of E-Clouds and beams with WARP-POSINST
International Nuclear Information System (INIS)
Furman, M.A.; Furman, M.A.; Celata, C.M.; Sonnad, K.; Venturini, M.; Cohen, R.H.; Friedman, A.; Grote, D.P.; Vay, J.-L.
2007-01-01
To predict the evolution of electron clouds and their effect on the beam, the high energy physics community has relied so far on the complementary use of 'buildup' and 'single/multi-bunch instability' reduced descriptions. The former describes the evolution of electron clouds at a given location in the ring, or 'station', under the influence of prescribed beams and external fields [1], while the latter (sometimes also referred as the 'quasi-static' approximation [2]) follows the interaction between the beams and the electron clouds around the accelerator with prescribed initial distributions of electrons, assumed to be concentrated at a number of discrete 'stations' around the ring. Examples of single bunch instability codes include HEADTAIL [3], QuickPIC [4, 5], and PEHTS [6]. By contrast, a fully self-consistent approach, in which both the electron cloud and beam distributions evolve simultaneously under their mutual influence without any restriction on their relative motion, is required for modeling the interaction of high-intensity beams with electron clouds for heavy-ion beam-driven fusion and warm-dense matter science. This community has relied on the use of Particle-In-Cell (PIC) methods through the development and use of the WARP-POSINST code suite [1, 7, 8]. The development of novel numerical techniques (including adaptive mesh refinement, and a new 'drift-Lorentz' particle mover for tracking charged particles in magnetic fields using large time steps) has enabled the first application of WARP-POSINST to the fully self-consistent modeling of beams and electron clouds in high energy accelerators [9], albeit for only a few betatron oscillations. It was recently observed [10] that there exists a preferred frame of reference which minimizes the number of computer operations needed to simulate the interaction of relativistic objects. This opens the possibility of reducing the cost of fully self-consistent simulations for the interaction of ultrarelativistic
International Nuclear Information System (INIS)
Li Qi; Zhang Dajun; Chen Dengyuan
2010-01-01
N-soliton solutions of the hierarchy of non-isospectral mKdV equation with self-consistent sources and the hierarchy of non-isospectral sine-Gordon equation with self-consistent sources are obtained via the inverse scattering transform. (general)
Electronic structure prediction via data-mining the empirical pseudopotential method
Energy Technology Data Exchange (ETDEWEB)
Zenasni, H; Aourag, H [LEPM, URMER, Departement of Physics, University Abou Bakr Belkaid, Tlemcen 13000 (Algeria); Broderick, S R; Rajan, K [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011-2230 (United States)
2010-01-15
We introduce a new approach for accelerating the calculation of the electronic structure of new materials by utilizing the empirical pseudopotential method combined with data mining tools. Combining data mining with the empirical pseudopotential method allows us to convert an empirical approach to a predictive approach. Here we consider tetrahedrally bounded III-V Bi semiconductors, and through the prediction of form factors based on basic elemental properties we can model the band structure and charge density for these semi-conductors, for which limited results exist. This work represents a unique approach to modeling the electronic structure of a material which may be used to identify new promising semi-conductors and is one of the few efforts utilizing data mining at an electronic level. (Abstract Copyright [2010], Wiley Periodicals, Inc.)
Pseudo-potential method for taking into account the Pauli principle in cluster systems
International Nuclear Information System (INIS)
Krasnopol'skii, V.M.; Kukulin, V.I.
1975-01-01
In order to take account of the Pauli principle in cluster systems (such as 3α, α + α + n) a convenient method of renormalization of the cluster-cluster deep attractive potentials with forbidden states is suggested. The renormalization consists of adding projectors upon the occupied states with an infinite coupling constant to the initial deep potential which means that we pass to pseudo-potentials. The pseudo-potential approach in projecting upon the noneigenstates is shown to be equivalent to the orthogonality condition model of Saito et al. The orthogonality of the many-particle wave function to the forbidden states of each two-cluster sub-system is clearly demonstrated
Del Rio, Beatriz G; Dieterich, Johannes M; Carter, Emily A
2017-08-08
The accuracy of local pseudopotentials (LPSs) is one of two major determinants of the fidelity of orbital-free density functional theory (OFDFT) simulations. We present a global optimization strategy for LPSs that enables OFDFT to reproduce solid and liquid properties obtained from Kohn-Sham DFT. Our optimization strategy can fit arbitrary properties from both solid and liquid phases, so the resulting globally optimized local pseudopotentials (goLPSs) can be used in solid and/or liquid-phase simulations depending on the fitting process. We show three test cases proving that we can (1) improve solid properties compared to our previous bulk-derived local pseudopotential generation scheme; (2) refine predicted liquid and solid properties by adding force matching data; and (3) generate a from-scratch, accurate goLPS from the local channel of a non-local pseudopotential. The proposed scheme therefore serves as a full and improved LPS construction protocol.
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.
A self-consistent model of rich clusters of galaxies. I. The galactic component of a cluster
International Nuclear Information System (INIS)
Konyukov, M.V.
1985-01-01
It is shown that to obtain the distribution function for the galactic component of a cluster reduces in the last analysis to solving the boundary-value problem for the gravitational potential of a self-consistent field. The distribution function is determined by two main parameters. An algorithm is constructed for the solution of the problem, and a program is set up to solve it. It is used to establish the region of values of the parameters in the problem for which solutions exist. The scheme proposed is extended to the case where there exists in the cluster a separate central body with a known density distribution (for example, a cD galaxy). A method is indicated for the estimation of the parameters of the model from the results of observations of clusters of galaxies in the optical range
Energy Technology Data Exchange (ETDEWEB)
Orlando, Roberto, E-mail: roberto.orlando@unito.it; Erba, Alessandro; Dovesi, Roberto [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); De La Pierre, Marco [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Zicovich-Wilson, Claudio M. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad, 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) (Mexico)
2014-09-14
Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.
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.
International Nuclear Information System (INIS)
Johnson, D.L.; Harmon, B.N.; Liu, S.H.
1980-01-01
The self-consistent band structure of ZrB 2 has been evaluated using the KKR method. It is noted that a large charge transfer is not necessary to explain many of the experimental results which can be understood in terms of the band structure and the bonding nature of the wave functions. X-ray photoemission spectra and optical reflectance measurements are compared with the calculated density of states and joint density of states, respectively. The calculations are also discussed with reference to nuclear quadrupole experiments, Hall effect measurements, and the electronic specific heat. The similarities to intercalated graphite and related compounds are discussed and the strong bonding as reflected in the hardness and high melting point is considered
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...... investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transitionmetal compounds ZnS, TiO2, and NiO.We find that the RPA lattice constants are essentially independent of U, despite large changes...... 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...
DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).
Gaus, Michael; Cui, Qiang; Elstner, Marcus
2012-04-10
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy. These modifications lead us to the next generation of the DFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P, especially regarding hydrogen binding energies and proton affinities. As a result, DFTB3 is particularly applicable to biomolecular systems. Remaining challenges and possible solutions are also briefly discussed.
International Nuclear Information System (INIS)
Gatti, R; UhlIk, F; Montalenti, F
2008-01-01
We present a novel computational method for finding the concentration profile which minimizes the elastic energy stored in heteroepitaxial islands. Based on a suitable combination of continuum elasticity theory and configurational Monte Carlo, we show that such profiles can be readily found by a simple, yet fully self-consistent, iterative procedure. We apply the method to SiGe/Si islands, considering realistic three-dimensional shapes (pyramids, domes and barns), finding strongly non-uniform distributions of Si and Ge atoms, in qualitative agreement with several experiments. Moreover, our simulated selective-etching profiles display, in some cases, a remarkable resemblance to the experimental ones, opening intriguing questions on the interplay between kinetic, entropic and elastic effects
Murdachaew, Garold; Mundy, Christopher J; Schenter, Gregory K; Laino, Teodoro; Hutter, Jürg
2011-06-16
We have applied an efficient electronic structure approach, the semiempirical self-consistent polarization neglect of diatomic differential overlap (SCP-NDDO) method, previously parametrized to reproduce properties of water clusters by Chang, Schenter, and Garrett [ J. Chem. Phys. 2008 , 128 , 164111 ] and now implemented in the CP2K package, to model ambient liquid water at 300 K (both the bulk and the liquid-vapor interface) and cubic ice at 15 and 250 K. The SCP-NDDO potential retains its transferability and good performance across the full range of conditions encountered in the clusters and the bulk phases of water. In particular, we obtain good results for the density, radial distribution functions, enthalpy of vaporization, self-diffusion coefficient, molecular dipole moment distribution, and hydrogen bond populations, in comparison to experimental measurements. © 2011 American Chemical Society
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.)
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.
Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon
2015-07-24
Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between d(x(2)-y(2)) and d(3z(2)-r(2)) is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc.
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
Self-consistent electronic structure of disordered Fe/sub 0.65/Ni/sub 0.35/
International Nuclear Information System (INIS)
Johnson, D.D.; Pinski, F.J.; Stocks, G.M.
1985-01-01
We present the results of the first ab initio calculation of the electronic structure of the disordered alloy Fe/sub 0.65/Ni/sub 0.35/. The calculation is based on the multiple-scattering coherent-potential approach (KKR-CPA) and is fully self-consistent and spin polarized. Magnetic effects are included within local-spin-density functional theory using the exchange-correlation function of Vosko--Wilk--Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder, whereas the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth compared to the very structured majority spin density of states. This difference is due to a subtle balance between exchange splitting and charge neutrality
All-electron ab initio calculations of YBa2Cu3O7 with self-consistence crystal field
Institute of Scientific and Technical Information of China (English)
刘洪霖; 陈念贻
1995-01-01
The quantum chemical calculations of cluster YBa2Cu3O7 considering all electrons have been per-formed by using the ab initio HF method with self-consistence crystal field.A Hartree-Fork surface potentialis proposed to make an asymmetric duster model possess a relatively symmetric potential field and to obtaina relatively symmetric electronic structure,electronic distributions,frontier orbitals,and bond order,etc.Thesuggestions that there exists a covalent bonding complex,[CuO2-O-CuO-O-Cu2]6,8-,in the cell unit ofthe crystal,and the cell units are connected with each other by ionic bonds along the c direction of the crys-tal lattice are offered based on the chemical bonding characteristics from the calculated results.The importantcontribution of the apical oxygen to superconductivities is emphasized as well.
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
International Nuclear Information System (INIS)
Gunzig, E.; Nardone, P.
1984-01-01
We present a perturbative approach to the equations controlling the behavior of the recently proposed self-consistent, causal, singularity-free cosmologies. This approach sheds a new light on the threshold mass which governs both the (in)stability of empty Minkowski space and the existence of these cosmologies. An unexpected fact arises at the lower order of this perturbative scheme: the mass of the massive (scalar) field coupled non-minimally to gravitation is completely absorbed in a rescaling of the gravitational constant. The latter becomes negative, thereby causing an effective anti-gravitational interaction when the corresponding mass exceeds the minkowskian instability threshold. Moreover, the source of this effective antigravitational interaction is the usual scalar trace anomaly associated with the residual massless part of the matter field. (orig.)
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.
Electrical resistivity of noble-metal alloys: Roles of pseudopotential refinements
International Nuclear Information System (INIS)
Mujibar Rahman, S.M.
1983-08-01
The electrical resistivity of liquid noble-metal alloys i.e. CuAu and AgAu is calculated as a function of concentration. The calculations employ transition-metal-pseudopotentials that include nonlocal effects, hybridization and corrections due to orthogonalization hole and use the hard-sphere structure factors; the optimal values of the hard-sphere diameters are being determined by variational calculations. The calculated resistivities are comparable to the experimental values and to the available theoretical results. (author)
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
Energy Technology Data Exchange (ETDEWEB)
Hahn, Y.K., E-mail: ykhahn22@verizon.net
2014-12-15
The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree–Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model. - Highlights: • First extension of HF to scattering states, with proper asymptotic conditions. • Orbital equations with asymptotic sources and integrable orbital solutions. • Construction of self-averaged potentials, and orbital energy fixing. • Channel coupling and configuration mixing, involving the new orbitals. • Critical evaluation of the
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo.
Krogel, Jaron T; Kent, P R C
2017-06-28
Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced to zero with improvements to the Jastrow factor alone, and we define a metric of Jastrow sensitivity that may be useful in the design of pseudopotentials. We employ an extrapolation scheme to extract the bare fixed node energy and estimate the localization error in both the locality approximation and the T-moves schemes for the Ce atom in charge states 3+ and 4+. The locality approximation exhibits the lowest Jastrow sensitivity and generally smaller localization errors than T-moves although the locality approximation energy approaches the localization free limit from above/below for the 3+/4+ charge state. We find that energy minimized Jastrow factors including three-body electron-electron-ion terms are the most effective at reducing the localization error for both the locality approximation and T-moves for the case of the Ce atom. Less complex or variance minimized Jastrows are generally less effective. Our results suggest that further improvements to Jastrow factors and trial wavefunction forms may be needed to reduce localization errors to chemical accuracy when medium core pseudopotentials are applied to heavy elements such as Ce.
International Nuclear Information System (INIS)
Shan Ming-Lei; Zhu Chang-Ping; Yao Cheng; Yin Cheng; Jiang Xiao-Yan
2016-01-01
The dynamics of the cavitation bubble collapse is a fundamental issue for the bubble collapse application and prevention. In the present work, the modified forcing scheme for the pseudopotential multi-relaxation-time lattice Boltzmann model developed by Li Q et al. [Li Q, Luo K H and Li X J 2013 Phys. Rev. E 87 053301] is adopted to develop a cavitation bubble collapse model. In the respects of coexistence curves and Laplace law verification, the improved pseudopotential multi-relaxation-time lattice Boltzmann model is investigated. It is found that the thermodynamic consistency and surface tension are independent of kinematic viscosity. By homogeneous and heterogeneous cavitation simulation, the ability of the present model to describe the cavitation bubble development as well as the cavitation inception is verified. The bubble collapse between two parallel walls is simulated. The dynamic process of a collapsing bubble is consistent with the results from experiments and simulations by other numerical methods. It is demonstrated that the present pseudopotential multi-relaxation-time lattice Boltzmann model is applicable and efficient, and the lattice Boltzmann method is an alternative tool for collapsing bubble modeling. (paper)
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
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
Mauri, Francesco
Anharmonic effects can generally be treated within perturbation theory. Such an approach breaks down when the harmonic solution is dynamically unstable or when the anharmonic corrections of the phonon energies are larger than the harmonic frequencies themselves. This situation occurs near lattice-related second-order phase-transitions such as charge-density-wave (CDW) or ferroelectric instabilities or in H-containing materials, where the large zero-point motion of the protons results in a violation of the harmonic approximation. Interestingly, even in these cases, phonons can be observed, measured, and used to model transport properties. In order to treat such cases, we developed a stochastic implementation of the self-consistent harmonic approximation valid to treat anharmonicity in the nonperturbative regime and to obtain, from first-principles, the structural, thermodynamic and vibrational properties of strongly anharmonic systems. I will present applications to the ferroelectric transitions in SnTe, to the CWD transitions in NbS2 and NbSe2 (in bulk and monolayer) and to the hydrogen-bond symmetrization transition in the superconducting hydrogen sulfide system, that exhibits the highest Tc reported for any superconductor so far. In all cases we are able to predict the transition temperature (pressure) and the evolution of phonons with temperature (pressure). This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant agreement No. 696656 GrapheneCore1.
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.)
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
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
Energy Technology Data Exchange (ETDEWEB)
Heng, Kevin; Tsai, Shang-Min [University of Bern, Center for Space and Habitability, Sidlerstrasse 5, CH-3012, Bern (Switzerland); Lyons, James R., E-mail: kevin.heng@csh.unibe.ch [Arizona State University, School of Earth and Space Exploration, Bateman Physical Sciences, Tempe, AZ 85287-1404 (United States)
2016-01-10
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.
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.