Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.
Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.
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DOI：
10.1103/physreve.66.047401
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发表时间：
2002-10
期刊：
影响因子：
--
通讯作者：
Jianmin Yuan
中科院分区：
文献类型：
--
作者：
Jianmin Yuan
本文提出了一个平均原子模型来处理高温稠密混合等离子体的电子结构。假设电子密度由两部分组成。第一种是具有恒定值的均匀分布，其等于原子之间边界处的电子密度。第二个是总电子密度减去第一个常数分布。每种原子的体积都与每个原子球内第二电子部分的电荷和原子核的电荷之和成正比。通过这种方式，可以确保每个原子球内满足电中性。因为每个原子内电子电荷的积分需要预先知道该原子的大小，所以计算是以通常的自洽方式进行的。在化学势相同的情况下，费米-狄拉克分布决定了电子在各种原子轨道上的占据数。用Dirac-Slater方程计算了波函数和轨道能量。作为例子，Au和Cd的混合物，水（H2O），和CO2在几个温度和密度的电子结构。
An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H2O), and CO2 at a few temperatures and densities are presented.