Pair-correlation effect and virial theorem in the self-consistent density-functional theory

被引：10

作者：

Hsu, JY ^{[1
]}

Lin, CH

Cheng, CY

机构：

[1] Natl Ctr High Performance Comp, Hsinchu, Taiwan

[2] Natl Tsing Hua Univ, Dept Engn & Syst Sci, Hsinchu, Taiwan

来源：

PHYSICAL REVIEW A | 2005年 / 71卷 / 05期

关键词：

D O I：

10.1103/PhysRevA.71.052502

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The self-consistent derivation of density-functional theory by cluster expansion gives each electron half of the interaction energy. The pair correlation effect maximizing the probability of particle separation recovers a missing energy that increases with the total number of electrons. It provides the first evidence that the virial theorem holds true for atomic and molecular systems. The 3d finite element method calculation of water molecule is also presented.

引用

页数：5

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