EXCHANGE-ENERGY DENSITY FUNCTIONAL - REPARAMETRIZATION OF BECKES FORMULA AND DERIVATION OF 2ND-ORDER GRADIENT CORRECTION

被引：24

作者：

LEE, C ^{[1
]}

ZHOU, ZX ^{[1
]}

机构：

[1] UNIV N CAROLINA, DEPT CHEM, CHAPEL HILL, NC 27599 USA

来源：

PHYSICAL REVIEW A | 1991年 / 44卷 / 03期

关键词：

D O I：

10.1103/PhysRevA.44.1536

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Two studies are carried out on the density functional for the Hartree-Fock exchange energy. (1) Becke's semiempirical formula for the exchange energy [Phys. Rev. A 38, 3098 (1988)] is reparametrized and applied to selected molecules. The results are excellent. (2) A new theoretical derivation is given of the coefficient beta in the standard second-order gradient expansion for the exchange energy. The beta value obtained is 0.001 429.

引用

页码：1536 / 1539

页数：4

共 21 条

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