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Title: Pair-distribution functions of two-temperature two-mass systems: Comparison of molecular dynamics, classical-map hypernetted chain, quantum Monte Carlo, and Kohn-Sham calculations for dense hydrogen

Abstract

Two-temperature, two-mass quasiequilibrium plasmas may occur in electron-ion plasmas, nuclear-matter, as well as in electron-hole condensed-matter systems. Dense two-temperature hydrogen plasmas straddle the difficult partially degenerate regime of electron densities and temperatures which are important in astrophysics, in inertial-confinement fusion research, and other areas of warm dense-matter physics. Results from quantum Monte Carlo (QMC) are used to benchmark the procedures used in classical molecular-dynamics simulations and hypernetted chain (HNC) and classical-map HNC (CHNC) methods to derive electron-electron and electron-proton pair-distribution functions. Where QMC is not available, we used Kohn-Sham results as the reference calculation. Then, nonequilibrium molecular dynamics for two-temperature, two-mass plasmas are used to obtain pair distribution functions without specifying the interspecies cross temperature. Using these results, the correct HNC and CHNC procedures for the evaluation of pair-distribution functions in two-temperature two-mass two-component charged fluids are established and results for a mass ratio of 1:5, typical of electron-hole fluids, are presented.

Authors:
;  [1]
  1. National Research Council of Canada, Ottawa, Canada K1A 0R6 (Canada)
Publication Date:
OSTI Identifier:
21101944
Resource Type:
Journal Article
Journal Name:
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print)
Additional Journal Information:
Journal Volume: 77; Journal Issue: 2; Other Information: DOI: 10.1103/PhysRevE.77.026401; (c) 2008 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1539-3755
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; DISTRIBUTION FUNCTIONS; ELECTRON DENSITY; ELECTRON TEMPERATURE; ELECTRONS; HOLES; HYDROGEN; INERTIAL CONFINEMENT; ION TEMPERATURE; MAPS; MASS; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; NUCLEAR MATTER; PLASMA; PLASMA DENSITY; PLASMA SIMULATION; PROTONS; QUANTUM MECHANICS

Citation Formats

Dharma-wardana, M W. C., Murillo, Michael S, and Physics Division, MS D410, Los Alamos National Laboratory, Los Alamos, New Mexico 87545. Pair-distribution functions of two-temperature two-mass systems: Comparison of molecular dynamics, classical-map hypernetted chain, quantum Monte Carlo, and Kohn-Sham calculations for dense hydrogen. United States: N. p., 2008. Web. doi:10.1103/PHYSREVE.77.026401.
Dharma-wardana, M W. C., Murillo, Michael S, & Physics Division, MS D410, Los Alamos National Laboratory, Los Alamos, New Mexico 87545. Pair-distribution functions of two-temperature two-mass systems: Comparison of molecular dynamics, classical-map hypernetted chain, quantum Monte Carlo, and Kohn-Sham calculations for dense hydrogen. United States. doi:10.1103/PHYSREVE.77.026401.
Dharma-wardana, M W. C., Murillo, Michael S, and Physics Division, MS D410, Los Alamos National Laboratory, Los Alamos, New Mexico 87545. Fri . "Pair-distribution functions of two-temperature two-mass systems: Comparison of molecular dynamics, classical-map hypernetted chain, quantum Monte Carlo, and Kohn-Sham calculations for dense hydrogen". United States. doi:10.1103/PHYSREVE.77.026401.
@article{osti_21101944,
title = {Pair-distribution functions of two-temperature two-mass systems: Comparison of molecular dynamics, classical-map hypernetted chain, quantum Monte Carlo, and Kohn-Sham calculations for dense hydrogen},
author = {Dharma-wardana, M W. C. and Murillo, Michael S and Physics Division, MS D410, Los Alamos National Laboratory, Los Alamos, New Mexico 87545},
abstractNote = {Two-temperature, two-mass quasiequilibrium plasmas may occur in electron-ion plasmas, nuclear-matter, as well as in electron-hole condensed-matter systems. Dense two-temperature hydrogen plasmas straddle the difficult partially degenerate regime of electron densities and temperatures which are important in astrophysics, in inertial-confinement fusion research, and other areas of warm dense-matter physics. Results from quantum Monte Carlo (QMC) are used to benchmark the procedures used in classical molecular-dynamics simulations and hypernetted chain (HNC) and classical-map HNC (CHNC) methods to derive electron-electron and electron-proton pair-distribution functions. Where QMC is not available, we used Kohn-Sham results as the reference calculation. Then, nonequilibrium molecular dynamics for two-temperature, two-mass plasmas are used to obtain pair distribution functions without specifying the interspecies cross temperature. Using these results, the correct HNC and CHNC procedures for the evaluation of pair-distribution functions in two-temperature two-mass two-component charged fluids are established and results for a mass ratio of 1:5, typical of electron-hole fluids, are presented.},
doi = {10.1103/PHYSREVE.77.026401},
journal = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print)},
issn = {1539-3755},
number = 2,
volume = 77,
place = {United States},
year = {2008},
month = {2}
}