Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

被引：253

作者：

Peverati, Roberto

Truhlar, Donald G. ^{[1
]}

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 135卷 / 19期

基金：

美国国家科学基金会;

关键词：

gradient methods; HF calculations; ADIABATIC CONNECTION; THERMOCHEMICAL KINETICS; CORRELATION ENERGIES; EXPANSION; ACCURACY; DATABASE;

D O I：

10.1063/1.3663871

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 extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to second order in the density-gradient. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3663871]

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页数：4

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