Exact exchange kernel for time-dependent density-functional theory

被引:0
作者
Gorling, A [1 ]
机构
[1] Tech Univ Munich, Lehrstuhl Theoret Chem, D-85747 Garching, Germany
关键词
exchange kernel; coupled Kohn-Sham; density functional theory; linear response; excitations; polarizability;
D O I
10.1002/(SICI)1097-461X(1998)69:3<265::AID-QUA6>3.0.CO;2-T
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
An exact expression for the exchange kernel of time-dependent density-functional theory, the frequency-dependent functional derivative of the exchange potential with respect to the density, is derived. The expression is simple enough to be applied in practice. A simple and transparent derivation of the coupled Kohn-Sham equation of time-dependent density-functional theory is given. Modified coupled Kohn-Sham equations are presented that are especially well suited for an "exact-exchange" treatment of excitation energies, polarizabilities, and other linear response properties. (C) 1998 John Wiley & Sons, Inc.
引用
收藏
页码:265 / 277
页数:13
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