Improving energies by using exact electron densities

被引：20

作者：

Burke, K

Perdew, JP

Levy, M

机构：

[1] TULANE UNIV, QUANTUM THEORY GRP, NEW ORLEANS, LA 70118 USA

[2] TULANE UNIV, DEPT CHEM, NEW ORLEANS, LA 70118 USA

来源：

PHYSICAL REVIEW A | 1996年 / 53卷 / 05期

关键词：

D O I：

10.1103/PhysRevA.53.R2915

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The exact electronic ground-state density and external potential are used to improve the accuracy of approximate density functionals. Our approach combines the advantages that the exact exchange-correlation energy functional is more local for full-coupling strength than for the coupling-constant average, and that knowledge of the exact virial can be used to reduce the exchange energy error by a factor of 2.

引用

页码：R2915 / R2917

页数：3

共 30 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].