Does an exact local exchange potential exist?

被引:8
作者
Nesbet, RK
Colle, R
机构
[1] IBM Corp, Almaden Res Ctr, San Jose, CA 95120 USA
[2] Dipartimento Chim Appl, I-40136 Bologna, Italy
[3] Scuola Normale Super Pisa, I-56126 Pisa, Italy
关键词
D O I
10.1023/A:1019198214725
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
In Kohn-Sham density functional theory, equations for occupied orbital functions of a model state are derived from the exact ground-state energy functional of Hohenberg and Kohn. The exchange-correlation potential in these exact Kohn-Sham equations is commonly assumed to be a local potential function rather than a more general linear operator. This assumption is tested and shown to fail for the exchange potential in a Hartree-Fock model for atoms, for which accurate solutions are known.
引用
收藏
页码:233 / 242
页数:10
相关论文
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