TOWARD UNDERSTANDING THE EXCHANGE-CORRELATION ENERGY AND TOTAL-ENERGY DENSITY FUNCTIONALS

被引：43

作者：

PARR, RG

GHOSH, SK

机构：

[1] UNIV CALIF SANTA BARBARA, INST THEORET PHYS, SANTA BARBARA, CA 93106 USA

[2] BHABHA ATOM RES CTR, DIV HEAVY WATER, BOMBAY 400085, MAHARASHTRA, INDIA

来源：

PHYSICAL REVIEW A | 1995年 / 51卷 / 05期

关键词：

D O I：

10.1103/PhysRevA.51.3564

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

If an accurate ground-state electron density ρ0 for a system is known, it is shown from calculations on atoms that a strikingly good estimate for the total electronic energy of atoms is provided by the formula E[ρ0]=tsumii-(1- 1/N)J[ρ0], where N is the number of electrons, J[ρ0] is the classical Coulomb repulsion energy for ρ0, and the i are the Kohn-Sham orbital energies determined by the Zhao-Morrison-Parr procedure [Phys. Rev. A 50, 2138 (1994)] for implementation of the Levy-constrained search determination of the Kohn-Sham kinetic energy. The surprising accuracy of this formula is attributed to the fact that the exchange-correlation functional is equal to -J/N plus a functional that behaves as if it were approximately homogeneous, of degree 1 in the electron density. A corresponding exact formula is given, and various approximate models are constructed. © 1995 The American Physical Society.

引用

页码：3564 / 3570

页数：7

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