New exchange-correlation density functionals: The role of the kinetic-energy density

被引：456

作者：

Boese, AD ^{[1
]}

Handy, NC ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 22期

关键词：

D O I：

10.1063/1.1476309

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：

New density functionals, using the kinetic-energy density Tau are reported. The newly introduced variable enhances the performance of previous functionals, leading to highly accurate functionals with and without the use of exact exchange. All these functionals are compared to commonly used functionals for a large test set, looking also at reactions and hydrogen bonded systems. Furthermore, their physical plausibility is discussed. (C) 2002 American Institute of Physics.

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页码：9559 / 9569

页数：11

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