Journal
PHYSICAL REVIEW E
Volume 79, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevE.79.010201
Keywords
ab initio calculations; aluminium; beryllium; density functional theory; liquid metals; liquid structure; liquid theory; lithium; molecular dynamics method; potential energy functions
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Funding
- U. K. Engineering and Physical Sciences Research Council
- Engineering and Physical Sciences Research Council [EP/D062837/1] Funding Source: researchfish
- EPSRC [EP/D062837/1] Funding Source: UKRI
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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.
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