Improved slater approximation to SIC-OEP

被引：18

作者：

Messud, J. ^{[1
]}

Dinh, P. M. ^{[1
]}

Reinhard, P. -G. ^{[2
]}

Suraud, E. ^{[1
]}

机构：

[1] Univ Toulouse 3, CNRS, Phys Theor Lab, F-31062 Toulouse, France

[2] Univ Erlangen Nurnberg, Inst Theoret Phys, D-91058 Erlangen, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 461卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.07.002

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：

We propose a simplification of the optimized effective potential (OEP) method applied to the self-interaction correction ( SIC) on the local density approximation (LDA) in density-functional theory (DFT). The new scheme fulfills crucial formal key properties. It turns out to be simple and accurate. We apply the new method to a schematic model for a dimer molecule and to the C atom. We discuss observables which are especially sensitive to details of the SIC. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：316 / 320

页数：5

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