Ion structure in warm dense matter: benchmarking solutions of hypernetted-chain equations by first-principle simulations
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
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|
|Official Date:||6 January 2009|
|Access rights to Published version:||Open Access|
|Funder:||Engineering and Physical Sciences Research Council (EPSRC)|
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