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Title: Equation of state of dense plasmas by ab initio simulations: Bridging the gap between quantum molecular dynamics and orbital-free molecular dynamics at high temperature

Abstract

The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on the Thomas-Fermi semiclassical approximation and possibly on a gradient correction, is the only simulation method currently available at high temperature. We show in the case of a dense boron plasma that the two approaches give pressures differing by a few percent even at temperatures as high as a few tens of electron-volts. We indicate how the pressures obtained by orbital-free molecular dynamics can be corrected in order to appear as a limit of the quantum molecular dynamics results as temperature increases. We thus obtain a method to calculate the equation of state of a dense plasma up to high temperatures where quantum molecular dynamics cannot be directly implemented.

Authors:
; ;  [1]
  1. CEA, DAM, DIF, F-91297 Arpajon (France)
Publication Date:
OSTI Identifier:
22072650
Resource Type:
Journal Article
Journal Name:
Physics of Plasmas
Additional Journal Information:
Journal Volume: 19; Journal Issue: 12; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1070-664X
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; 74 ATOMIC AND MOLECULAR PHYSICS; BORON; EQUATIONS OF STATE; MOLECULAR DYNAMICS METHOD; PLASMA; PLASMA DENSITY; PLASMA SIMULATION; SEMICLASSICAL APPROXIMATION; TEMPERATURE RANGE 0400-1000 K; THOMAS-FERMI MODEL

Citation Formats

Danel, J.-F., Kazandjian, L., and Zerah, G. Equation of state of dense plasmas by ab initio simulations: Bridging the gap between quantum molecular dynamics and orbital-free molecular dynamics at high temperature. United States: N. p., 2012. Web. doi:10.1063/1.4773191.
Danel, J.-F., Kazandjian, L., & Zerah, G. Equation of state of dense plasmas by ab initio simulations: Bridging the gap between quantum molecular dynamics and orbital-free molecular dynamics at high temperature. United States. doi:10.1063/1.4773191.
Danel, J.-F., Kazandjian, L., and Zerah, G. Sat . "Equation of state of dense plasmas by ab initio simulations: Bridging the gap between quantum molecular dynamics and orbital-free molecular dynamics at high temperature". United States. doi:10.1063/1.4773191.
@article{osti_22072650,
title = {Equation of state of dense plasmas by ab initio simulations: Bridging the gap between quantum molecular dynamics and orbital-free molecular dynamics at high temperature},
author = {Danel, J.-F. and Kazandjian, L. and Zerah, G.},
abstractNote = {The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on the Thomas-Fermi semiclassical approximation and possibly on a gradient correction, is the only simulation method currently available at high temperature. We show in the case of a dense boron plasma that the two approaches give pressures differing by a few percent even at temperatures as high as a few tens of electron-volts. We indicate how the pressures obtained by orbital-free molecular dynamics can be corrected in order to appear as a limit of the quantum molecular dynamics results as temperature increases. We thus obtain a method to calculate the equation of state of a dense plasma up to high temperatures where quantum molecular dynamics cannot be directly implemented.},
doi = {10.1063/1.4773191},
journal = {Physics of Plasmas},
issn = {1070-664X},
number = 12,
volume = 19,
place = {United States},
year = {2012},
month = {12}
}