Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories

被引：171

作者：

Chernyak, V ^{[1
]}

Mukamel, S ^{[1
]}

机构：

[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 08期

关键词：

D O I：

10.1063/1.480511

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：

Closed expressions for nonadiabatic coupling between the ground and an excited electronic state of a molecule are derived by representing the time-dependent density functional (TDDFT) equations in a form of classical dynamics for the Kohn-Sham (KS) single-electron density matrix. Applicability of Krylov-space-type fast algorithms to nonadiabatic TDDFT as well as the representivity of the time-dependent charge density of a driven system are discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)01608-1].

引用

页码：3572 / 3579

页数：8

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