Two avenues to self-interaction correction within Kohn-Sham theory:: unitary invariance is the shortcut

被引:46
|
作者
Kümmel, S
Perdew, JP
机构
[1] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
关键词
D O I
10.1080/0026897031000094506
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
The most widely used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction error, but to do so in a way that will not violate size-consistency and will not go outside the standard Kohn-Sham density functional theory. The solution via the optimized effective potential (OEP) method will be discussed, first for the Perdew-Zunger self-interaction correction (whose performance for molecules is briefly summarized) and then for the more modern self-interaction corrections based upon unitarily invariant indicators of iso-orbital regions. For the latter approaches, the OEP construction is greatly simplified. The kinetic-energy-based iso-orbital indicator tau(sigma)(W)(r)/tau(sigma)(r) will be discussed and plotted, along with an alternative exchange-based indicator.
引用
收藏
页码:1363 / 1368
页数:6
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