论文标题
密度到电势反演的一般惩罚方法
A general penalty method for density-to-potential inversion
论文作者
论文摘要
通过Levy的限制搜索，提出了一种通用的惩罚方法，用于为给定密度的Kohn-Sham系统的构建。该方法使用一个人选择的功能$ s [ρ] $。显示了不同形式的$ s [ρ] $来计算原子，jellium球的动能和交换相关潜力，以及从它们获得的结果中的钩子以及钩子和一致性。
A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional $S[ρ]$ of one's choice. Different forms of $S[ρ]$ are employed to calculate the kinetic energy and exchange-correlation potential of atoms, jellium spheres, and Hookium and consistency among results obtained from them is shown.
