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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

Dates:

Date	Event
6 January 2009	Published

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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