KOHN-SHAM POTENTIALS AND WAVE-FUNCTIONS FROM ELECTRON-DENSITIES

被引：108
|
作者：
GORLING, A [1 ]
机构：
[1] TULANE UNIV, QUANTUM THEORY GRP, NEW ORLEANS, LA 70118 USA
来源：
PHYSICAL REVIEW A | 1992年 / 46卷 / 07期
关键词：
D O I：
10.1103/PhysRevA.46.3753
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
A method is introduced that allows the determination of the Kohn-Sham effective potential and the corresponding Kohn-Sham orbitals belonging to an arbitrary electron density with boundary conditions of a bound and finite system. For atoms or molecules the exchange-correlation potential and the exchange-correlation energy can be obtained also. The procedure easily can be implemented using existing density-functional programs.
引用
收藏
页码：3753 / 3757
页数：5
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