MANY-BODY PROPERTIES CALCULATED FROM THE KOHN-SHAM EQUATIONS IN DENSITY-FUNCTIONAL THEORY

被引：14

作者：

JANSEN, HJF

机构：

[1] Department of Physics, Oregon State University, Corvallis

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 14期

关键词：

D O I：

10.1103/PhysRevB.43.12025

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Most calculations of the electronic structure of solids within density-functional theory (or its extensions) rely on the Kohn-Sham equations. These equations describe an equivalent system of noninteracting particles. The solutions of these equations are used to construct the total energy and charge density of the system of interacting particles. In this paper we describe a procedure that is required for the calculation of arbitrary quantities pertaining to the interacting electrons from the Kohn-Sham equations describing a noninteracting reference frame.

引用

页码：12025 / 12028

页数：4

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