Comparison of self-interaction-corrections for metal clusters

被引:182
作者
Legrand, C
Suraud, E
Reinhard, PG
机构
[1] Univ Toulouse 3, Phys Quant Lab, F-31062 Toulouse, France
[2] Univ Erlangen Nurnberg, Inst Theoret Phys, D-91058 Erlangen, Germany
关键词
D O I
10.1088/0953-4075/35/4/333
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We present a simple density-averaged approach to the self-interaction-correction (SIC) methods of density functional theory. We discuss both formal properties and applications, considering particularly metal clusters as test cases. We show that the density averaged ansatz exhibits crucial, original (as compared to other SIC schemes) properties such as unitary robustness and applicability to semi-classical approaches. It is ideally suited to systems with well defined length and energy scales such as simple metal clusters.
引用
收藏
页码:1115 / 1128
页数:14
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