一致性(知识库)
基础(线性代数)
Kohn-Sham方程
密度泛函理论
基准集
集合(抽象数据类型)
数学
物理
能量密度
能量(信号处理)
数学分析
统计物理学
经典力学
应用数学
量子力学
几何学
理论物理学
计算机科学
程序设计语言
作者
John A. Pople,Peter M. W. Gill,Benny G. Johnson
标识
DOI:10.1016/0009-2614(92)85009-y
摘要
The Kohn—Sham self-consistent equations, using a finite orbital basis expansion, are formulated for exchange-correlation functionals which depend on local densities and their gradients. It is shown that these can be solved iteratively without evaluation of density Hessians. A general expansion is given for the energy gradient (with respect to nuclear motion) after self-consistency has been achieved.
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