辐射不透明度计算中含温有界原子结构理论的不确定度量化  

Uncertainty Quantification of Temperature-and-Density Dependent Atomic Structures in Radiative Opacity Calculation

作　　者：孟续军[1] 马智博[1] 王瑞利[1] 朱希睿[1] 

机构地区：[1]北京应用物理与计算数学研究所,北京100094

出　　处：《计算物理》2015年第3期264-276,共13页Chinese Journal of Computational Physics

基　　金：中国工程物理研究院科学技术发展基金(2012B0102010);国家自然科学基金(11372051)资助项目

摘　　要：以交换势的泛函表达式为核心,分析产生原子结构理论不确定度的主要原因,阐述辐射不透明度计算中含温有界原子结构理论不确定度量化的具体步骤,给出能级、矩阵元的不确定度量化计算公式,以及判定理论模型优劣的判据.以汞、金、铁元素为例,通过数值计算,根据对比分析,验证该不确定度量化方法的可行性.Main cause for uncertainty of atomic structure theory is indicated. A method for uncertainty of temperature-and-density- dependent atomic models in radiative opacity calculation is described via various functional exchange potentials. Uncertainty quantification（UQ） calculation of atomic structures in density-functional at arbitrary temperature and density is carried out by definition of algorithms of modulus. Several procedures indispensable for uncertainty study, and formulae about UQ of electron energy levels and of matrix elements are given. A criterion is proposed to estimate atomic models quantificationally. Feasibility of UQ method is verified by of data of mercury, gold and iron compared with data from ＇ quasi true＇ atomic model.

关 键 词：原子结构 不确定度 辐射不透明度 自洽场理论 

分 类 号：O213.2[理学—概率论与数理统计] O562.4[理学—数学]