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Ion structure in warm dense matter: benchmarking solutions of hypernetted-chain equations by first-principle simulations

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Wünsch, Kathrin, Vorberger, Jan and Gericke, Dirk O.. (2009) Ion structure in warm dense matter: benchmarking solutions of hypernetted-chain equations by first-principle simulations. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), Vol.79 (No.1). 0201. ISSN 1539-3755

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Official URL: http://dx.doi.org/10.1103/PhysRevE.79.010201

Abstract

We investigate the microscopic structure of strongly coupled ions in warm dense matter using ab initio simulations and hypernetted chain (HNC) equations. We demonstrate that an approximate treatment of quantum effects by weak pseudopotentials fails to describe the highly degenerate electrons in warm dense matter correctly. However, one-component HNC calculations for the ions agree well with first-principles simulations if a linearly screened Coulomb potential is used. These HNC results can be further improved by adding a short-range repulsion that accounts for bound electrons. Examples are given for recently studied light elements, lithium and beryllium, and for aluminum where the extra short-range repulsion is essential.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Density functionals, Strongly-coupled plasmas, Molecular dynamics, Liquid metals, Liquids -- Thermal properties
Journal or Publication Title:	Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)
Publisher:	American Physical Society
ISSN:	1539-3755
Official Date:	6 January 2009
Volume:	Vol.79
Number:	No.1
Page Range:	0201
Identification Number:	10.1103/PhysRevE.79.010201
Status:	Peer Reviewed
Access rights to Published version:	Open Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
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URI:	http://wrap.warwick.ac.uk/id/eprint/1547