Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

被引：1389

作者：

Dreuw, A ^{[1
]}

Weisman, JL

Head-Gordon, M

机构：

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

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 06期

关键词：

D O I：

10.1063/1.1590951

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 electrostatic attraction between the separated charges in long-range excited charge-transfer states originates from the non-local Hartree-Fock exchange potential and is, thus, a non-local property. Present-day time-dependent density functional theory employing local exchange-correlation functionals does not capture this effect and therefore fails to describe charge-transfer excited states correctly. A hybrid method that is qualitatively correct is described. (C) 2003 American Institute of Physics.

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页码：2943 / 2946

页数：4

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