Reply to Comment on 'Failure of time-dependent density functional methods for excitations in spatially separated systems' by Andreas!Dreuw and Martin!Head-Gordon

被引：24

作者：

Hieringer, Wolfgang ^{[1
]}

Goerling, Andreas ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Lehrstuhl Theoret Chem, D-91058 Erlangen, Germany

来源：

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

关键词：

D O I：

10.1016/j.cplett.2006.05.078

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 confirm our view that zero or small overlap between individual subsystems of a larger system due to spatial separation causes a failure of present-day time-dependent density-functional theory methods for certain excitation energies. This view, very generally, covers typical charge-transfer excitations between a donor and an acceptor as first analysed by Dreuw and Head-Gordon, excitations in symmetric supersystems with spatially well-separated components without donor-acceptor character, as well as cases lying inbetween. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：234 / 236

页数：3