The adiabatic connection method: A non-empirical hybrid

被引：220

作者：

Burke, K

Ernzerhof, M

Perdew, JP

机构：

[1] TULANE UNIV,DEPT PHYS,NEW ORLEANS,LA 70118

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

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(96)01373-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

For systems in which generalized gradient approximations (GGAs) work better for exchange-correlation energies than for exchange alone, a simple hybrid of GGA energies with the exact exchange energy is derived which improves the GGA result. A criterion is given which shows when this hybrid makes the greatest improvement. Results for molecules are given, showing that multiply bonded systems are most improved.

引用

页码：115 / 120

页数：6

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