DERIVATION AND APPLICATION OF AN ACCURATE KOHN-SHAM POTENTIAL WITH INTEGER DISCONTINUITY

被引：187

作者：

KRIEGER, JB ^{[1
]}

LI, Y ^{[1
]}

IAFRATE, GJ ^{[1
]}

机构：

[1] USA,ELECTR TECHNOL & DEVICES LAB,FT MONMOUTH,NJ 07703

来源：

PHYSICS LETTERS A | 1990年 / 146卷 / 05期

关键词：

D O I：

10.1016/0375-9601(90)90975-T

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new expression for the Kohn-Sham (KS) spin polarized exchange-only potential is derived and is shown to closely approximate the exact numerical results for atoms as well as exhibit the necessary integer discontinuity. The generalization of our results for any assumed exchange-correlation functional, Exc[{ψiσ}], is also presented. © 1990.

引用

页码：256 / 260

页数：5

共 20 条

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