New KS method for molecules based on an exchange charge density generating the exact local KS exchange potential

被引：337

作者：

Görling, A ^{[1
]}

机构：

[1] Tech Univ Munich, Lehrstuhl Theoret Chem, D-85747 Garching, Germany

来源：

PHYSICAL REVIEW LETTERS | 1999年 / 83卷 / 26期

关键词：

D O I：

10.1103/PhysRevLett.83.5459

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new an-electron Kohn-Sham method for molecules and clusters is introduced and applied. The local Kohn-Sham exchange potential and the exchange-energy are treated exactly. The method yields high quality one-particle spectra. An exchange-correlation charge density which generates the exchange-correlation potential is introduced. Tt may turn;out to beef great interpretative value. Within the new Kohn-Sham method the exchange part of this density is constructed.

引用

页码：5459 / 5462

页数：4

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