Influence of the self-interaction error on the structure of the DFT exchange hole

被引：64

作者：

Polo, V ^{[1
]}

Gräfenstein, J ^{[1
]}

Kraka, E ^{[1
]}

Cremer, D ^{[1
]}

机构：

[1] Univ Gothenburg, Dept Theoret Chem, Reutersgatan 2, S-41320 Gothenburg, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 352卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(01)01478-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Approximate density functional theory (DFT) covers long-range non-dynamic electron correlation via the exchange functional while the correlation functional includes just the short-range dynamic electron correlation effects. We show that the self-interaction error of approximate exchange functionals (local density approximation. LDA and others) mimics the long-range correlation effects. For this purpose the exchange hole is investigated at the Hartree-Fock. the LDA, and the self-interaction corrected (SIC)-LDA levels of theory, (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：469 / 478

页数：10

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