van der Waals interactions in density-functional theory

被引：446

作者：

Andersson, Y

Langreth, DC

Lundqvist, BI

机构：

[1] GOTHENBURG UNIV, S-41296 GOTHENBURG, SWEDEN

[2] RUTGERS STATE UNIV, DEPT PHYS & ASTRON, PISCATAWAY, NJ 08855 USA

来源：

PHYSICAL REVIEW LETTERS | 1996年 / 76卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.76.102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a framework for long-range density-functional theory which is valid for interactions between isolated fragments of matter at large separation. The van der Waals coefficients for interactions between a large number of pairs of atoms are calculated and compared to available first-principles calculations. The success in this test case shows a way of extending density-functional theory calculations with local or semilocal approximations to include van der Waals forces.

引用

页码：102 / 105

页数：4

共 28 条

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