COMPARISON OF KINETIC-ENERGY DENSITY FUNCTIONALS

被引：97

作者：

THAKKAR, AJ

机构：

[1] Department of Chemistry, University of New Brunswick, Fredericton

来源：

PHYSICAL REVIEW A | 1992年 / 46卷 / 11期

关键词：

D O I：

10.1103/PhysRevA.46.6920

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Roothaan-Hartree-Fock self-consistent-field (SCF) kinetic energies are compared with kinetic energies obtained from various functionals applied to the SCF electron densities for a set of 77 molecules. The best functionals are much better than the second-order gradient expansion but need further improvement by an order of magnitude before they can be considered reliable for practical applications to atoms and molecules. Some suggestions are made as to how such functionals might be found.

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页码：6920 / 6924

页数：5

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