Comment on: 'Failure of time-dependent density functional methods for excitations in spatially separated systems' by Wolfgang Hieringer and Andreas Gorling

被引：36

作者：

Dreuw, Andreas

Head-Gordon, Martin

机构：

[1] Goethe Univ Frankfurt, Inst Phys & Theoret Chem, D-60439 Frankfurt, Germany

[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[3] Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 426卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.05.077

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：

Hieringer and Gorling [W. Hieringer, A. Gorling, Chem. Phys. Lett. 419 (2006) 557] have identified failures of time-dependent density functional theory (TDDFT) with standard spatially local functionals for symmetric systems with non-overlapping entities where zero net charge-transfer occurs. We clarify that this particular failure is a direct consequence of the general problem of charge-transfer nevertheless, in the special case of an exact degeneracy. The role of exact and accidental degeneracies in large systems treated by present-day TDDFT is briefly discussed. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：231 / 233

页数：3

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