Starrett C E, Saumon D
Los Alamos National Laboratory, PO Box 1663, Los Alamos, New Mexico 87545, USA.
Phys Rev E Stat Nonlin Soft Matter Phys. 2012 Feb;85(2 Pt 2):026403. doi: 10.1103/PhysRevE.85.026403. Epub 2012 Feb 13.
An average atom model for dense ionized fluids that includes ion correlations is presented. The model assumes spherical symmetry and is based on density functional theory, the integral equations for uniform fluids, and a variational principle applied to the grand potential. Starting from density functional theory for a mixture of classical ions and quantum mechanical electrons, an approximate grand potential is developed, with an external field being created by a central nucleus fixed at the origin. Minimization of this grand potential with respect to electron and ion densities is carried out, resulting in equations for effective interaction potentials. A third condition resulting from minimizing the grand potential with respect to the average ion charge determines the noninteracting electron chemical potential. This system is coupled to a system of point ions and electrons with an ion fixed at the origin, and a closed set of equations is obtained. Solution of these equations results in a self-consistent electronic and ionic structure for the plasma as well as the average ionization, which is continuous as a function of temperature and density. Other average atom models are recovered by application of simplifying assumptions.
提出了一种包含离子相关性的致密电离流体平均原子模型。该模型假设具有球对称性，基于密度泛函理论、均匀流体的积分方程以及应用于巨势的变分原理。从经典离子和量子力学电子混合物的密度泛函理论出发，发展了一种近似巨势，其中外部场由固定在原点的中心原子核产生。对该巨势关于电子和离子密度进行最小化，得到有效相互作用势的方程。通过对平均离子电荷最小化巨势得到的第三个条件确定了非相互作用电子化学势。该系统与一个点离子和电子系统耦合，其中一个离子固定在原点，从而得到一组封闭的方程。求解这些方程可得到等离子体的自洽电子和离子结构以及平均电离度，平均电离度是温度和密度的连续函数。通过应用简化假设可以得到其他平均原子模型。
