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
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
收藏
页码:115 / 120
页数:6
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