含温有界原子理论体系下电子状态方程不确定度的量化计算  

Uncertainty Quantification of Electron EOS in Temperature-and-Density Dependent Atomic System

作　　者：孟续军[1] 王瑞利[1] MENG Xujun;WANG Ruili(Institute of Applied Physics and Computational Mathematics, Beijing 100094, China)

机构地区：[1]北京应用物理与计算数学研究所

出　　处：《计算物理》2018年第2期138-150,共13页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(11372051,11574034,91630312)资助项目

摘　　要：通过含温有界原子模型,给出基于35种交换关联势形式,计算等离子体电子状态方程不确定度的方法.设计一种快速粗估不确定度的方法,并在TF模型中进行检验.以金为例,计算温度从1.0 eV-10 000.0 eV、密度为1.0、10.0、100.0 g·cm^-3的电子总能量、压强、离化度的不确定度和拟真值.计算结果可为工程设计提供参考.By using temperature-and-density dependent atomic models,a method for uncertainty of electron EOS of plasmas is described via 35 functional exchange-correlation potentials. A fast method for roughly evaluating uncertainty is designed,and checked in Thomas-Fermi model. Taking gold as an example,calculations of uncertainties of total inner energy,electron pressure and ionization degree,with their ‘quasi true value＇,are carried out in the range of temperatures from 1. 0 to 10 000. 0 eV with three densities 1. 0,10. 0,100. 0 g·cm^-3,respectively. The results can be applied in engineering design.

关 键 词：电子状态方程 不确定度 原子结构 

分 类 号：O562.4[理学—原子与分子物理] TB114.3[理学—物理]