学术探索
学术期刊
新闻热点
数据分析
智能评审

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
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 14期
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
相关论文
共 18 条
[11]   Time-dependent density functional theory [J].
Marques, MAL ;
Gross, EKU .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2004, 55 :427-455
[12]   Excitation energies from time-dependent density-functional theory [J].
Petersilka, M ;
Gossmann, UJ ;
Gross, EKU .
PHYSICAL REVIEW LETTERS, 1996, 76 (08) :1212-1215
[13]  
PETERSILKA M, 1998, ELECT DENSITY FUNCTI
[14]   DENSITY-FUNCTIONAL THEORY FOR TIME-DEPENDENT SYSTEMS [J].
RUNGE, E ;
GROSS, EKU .
PHYSICAL REVIEW LETTERS, 1984, 52 (12) :997-1000
[15]   Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals -: art. no. 253006 [J].
Scherz, A ;
Gross, EKU ;
Appel, H ;
Sorg, C ;
Baberschke, K ;
Wende, H ;
Burke, K .
PHYSICAL REVIEW LETTERS, 2005, 95 (25)
[16]   TIME-DEPENDENT OPTIMIZED EFFECTIVE POTENTIAL [J].
ULLRICH, CA ;
GOSSMANN, UJ ;
GROSS, EKU .
PHYSICAL REVIEW LETTERS, 1995, 74 (06) :872-875
[17]   Ab initio excitation spectra and collective electronic response in atoms and clusters [J].
Vasiliev, I ;
Ögüt, S ;
Chelikowsky, JR .
PHYSICAL REVIEW LETTERS, 1999, 82 (09) :1919-1922
[18]   Continuum states from time-dependent density functional theory [J].
Wasserman, A ;
Maitra, NT ;
Burke, K .
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (14)
12