Self-interaction-free exchange-correlation functional for thermochemistry and kinetics

被引：94

作者：

Mori-Sánchez, P ^{[1
]}

Cohen, AJ ^{[1
]}

Yang, WT ^{[1
]}

机构：

[1] Duke Univ, Dept Chem, Durham, NC 27708 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 09期

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

D O I：

10.1063/1.2179072

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：

We develop a self-interaction-free exchange-correlation functional which is very accurate for thermochemistry and kinetics. This is achieved by theoretical construction of the functional form and nonlinear fitting. We define a simple interpolation of the adiabatic connection that uses exact exchange, generalized gradient approximation (GGA) and meta-GGA functionals. The performance is optimized by fitting a small number of empirical parameters. Overall the new functional improves significantly upon hybrids and meta-GGAs while correctly describing one-electron systems. The mean absolute error on a large set of reaction barriers is reduced to 1.99 kcal/mol. (c) 2006 American Institute of Physics.

引用

页数：4

共 29 条

[1] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].