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

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.

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

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.