Wünsch K, Vorberger J, Gericke D O
Centre for Fusion, Space and Astrophysics, Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.
Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Jan;79(1 Pt 1):010201. doi: 10.1103/PhysRevE.79.010201. Epub 2009 Jan 6.
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.
我们使用从头算模拟和超网链（HNC）方程研究了温稠密物质中强耦合离子的微观结构。我们证明，通过弱赝势对量子效应进行近似处理无法正确描述温稠密物质中高度简并的电子。然而，如果使用线性屏蔽库仑势，对离子进行的单组分HNC计算与第一性原理模拟结果吻合良好。通过添加考虑束缚电子的短程排斥力，可以进一步改进这些HNC结果。文中给出了最近研究的轻元素锂和铍以及铝的例子，其中额外的短程排斥力至关重要。
