Double-pole approximation in time-dependent density functional theory

被引:6
作者
Appel, H.
Gross, E. K. U.
Burke, K.
机构
[1] Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany
[2] Rutgers State Univ, Dept Chem & Biol Chem, Piscataway, NJ 08854 USA
关键词
TDDFT; excitation energies; response; oscillator strengths;
D O I
10.1002/qua.20964
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
A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly coupled poles. The analysis provides both an illustration of how TDDFT works when strong exchange-correlation effects are present and insight into such corrections. For example, interaction can cause a transition to vanish entirely from the optical spectrum. (C) 2006 Wiley Periodicals, Inc.
引用
收藏
页码:2840 / 2847
页数:8
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