Journal ArticleDOI
A selfconsistent calculation of the rigid neutral atom density according to the auxiliary neutral atom model
TLDR
In this article, a selfconsistent numerical calculation of the displaced charge density n'(r) around a completely screened ionic potential V0 in a metal has been carried out for the Hartree-Fock-Slater equations.Abstract:
A selfconsistent calculation of the displaced charge density n'(r) around a completely screened ionic potential V0 in a metal has been carried out for the Hartree-Fock-Slater equations. V/sub /0 is the sum of the true ionic core potential Vion and the potential of a given (auxiliary) screening charge density nu (r). The resulting selfconsistent potential V'(r) is used to calculate the rigid neutral atom density n(r) which allows an approximate calculation of the metal selfconsistent potential. The main part of this work deals with the selfconsistent numerical calculation of the density n'(r) displaced by V0. The following approximations are made. The Kohn and Sham one-body formulation of the many-body problem is used. The wave equation is solved numerically inside a sphere of large but finite radius. The Coulomb potential due to the outer displaced charge is approximately calculated from the Friedel asymptotic formula. The continuous integration over the Fermi sea energy levels is replaced by a discrete summation. Selfconsistency is achieved by the use of a modified iterative process, using the linearized Thomas-Fermi equation in order to deal with the long range character of the Coulomb interaction. The method has been applied to metallic lithium and sodium, and results are given for n(r), on-the-Fermi-shell scattering matrix and nonstructural band structure properties.read more
Citations
More filters
Journal ArticleDOI
Orbital-free density functional theory for materials research
TL;DR: Orbital free density functional theory (OFDFT) is both grounded in quantum physics and suitable for direct simulation of thousands of atoms as mentioned in this paper, and it has been used extensively for materials research over roughly the past two decades.
Journal ArticleDOI
Equation of state, transport coefficients, and stopping power of dense plasmas from the average-atom model self-consistent approach for astrophysical and laboratory plasmas
Abstract: Calculations of equation of state, transport coefficients, and stopping power of dense plasmas are presented Theoretical results have been obtained using the first-principles average-atom model self-consistent approach for astrophysical and laboratory plasmas (SCAALP) based on the finite-temperature density-functional theory and the Gibbs–Bogolyubov inequality Numerical results, comparisons with molecular dynamics, and Monte Carlo simulations and experiments are presented and discussed in the high energy density physics domain including part of the warm dense matter regime Results show that the average-atom model SCAALP is well suited to describe thermodynamic and transport properties for a wide range of high energy density physics applications
Journal ArticleDOI
A Review of Equation-of-State Models for Inertial Confinement Fusion Materials
Jim Gaffney,Suxing Hu,Philippe Arnault,Andreas Becker,Lorin X. Benedict,T. R. Boehly,Peter M. Celliers,David M. Ceperley,Ondřej Čertík,Jean Clérouin,Gilbert Collins,Lee A. Collins,J.-F. Danel,Nicolas Desbiens,M. W. C. Dharma-wardana,Y. H. Ding,A. Fernandez-Pañella,M.C. Gregor,Paul E. Grabowski,Sebastien Hamel,Stephanie Hansen,L. Harbour,X.T. He,Duane D. Johnson,Duane D. Johnson,W. Kang,Valentin V. Karasiev,Luc Kazandjian,Marcus D. Knudson,Tadashi Ogitsu,Carlo Pierleoni,Carlo Pierleoni,R. Piron,Ronald Redmer,Gregory Robert,Didier Saumon,Andrew Shamp,Travis Sjostrom,A. V. Smirnov,Charles Starrett,P. A. Sterne,A. Wardlow,Heather D. Whitley,Brian G. Wilson,P. Zhang,Eva Zurek +45 more
TL;DR: A detailed review of the state-of-the-art EOS models for inertial confinement fusion (ICF) implosions can be found in this paper, where the authors present a detailed comparison with experiments.
Journal ArticleDOI
A theoretical study of the static structure and thermodynamics of liquid lithium
TL;DR: In this paper, the static structure and some thermodynamic properties of liquid lithium were studied by using the variational modified hypernetted chain (VMHNC) approximation as the liquid state theory and several effective interatomic pair potentials, derived from different pseudopotentials already proposed in the literature.
Journal ArticleDOI
Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter †
TL;DR: In this article, a finite-temperature density functional theory (DFT) has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM).
References
More filters
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
BookDOI
Theory Of Quantum Liquids
TL;DR: In this article, the two-fluid model is used to model elementary excitement in He II and the response to a transverse probe is described as a superfluid flow.
Journal ArticleDOI
The theory of quantum liquids
TL;DR: In this paper, the two-fluid model is used to describe the behavior of a superfluid in response to a transverse probe in a two-fluid model.
Journal ArticleDOI
XIV. The distribution of electrons round impurities in monovalent metals
TL;DR: In this paper, a theoretical investigation is made of the distribution of electrons round a positively charged impurity dissolved in a monovalent metal, and the relation of these results to the Hume-Rothery rule is discussed.
Journal ArticleDOI
Optimum Form of a Modified Heine-Abarenkov Model Potential for the Theory of Simple Metals
TL;DR: In this paper, a modified form of the Heine-Abarenkov model potential is proposed, where the core potential is replaced with a constant potential only for those angular momenta for which there are core wave functions.