Memory formulas for perturbations in time-dependent density functional theory

被引:6
作者
Maitra, NT [1 ]
机构
[1] CUNY Hunter Coll, Dept Phys & Astron, New York, NY 10021 USA
关键词
density functional theory; time-dependent; memory; exchange-correlation; linear response;
D O I
10.1002/qua.20465
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
Exact time-dependent density functionals depend on both the entire history of the density and the initial wave function. Recently we have shown that the two effects are entangled by an exact condition that should be useful as a test in building accurate memory-dependent functionals. Here we consider this condition for small perturbations and derive an exact relation connecting the exchange-correlation kernel with initial-state derivatives. We discuss other exact conditions on the initial-state derivatives which shed some light on the elusive memory-dependence in time-dependent density functional theory. (c) 2005 Wiley Periodicals, Inc.
引用
收藏
页码:573 / 581
页数:9
相关论文
共 12 条
[1]  
Casida M. E., 1996, RECENT DEV APPL DENS
[2]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[3]   Maitra-Burke example of initial-state dependence in time-dependent density-functional theory [J].
Holas, A ;
Balawender, R .
PHYSICAL REVIEW A, 2002, 65 (03) :4
[4]   Nobel Lecture: Electronic structure of matter-wave functions and density functionals [J].
Kohn, W .
REVIEWS OF MODERN PHYSICS, 1999, 71 (05) :1253-1266
[5]   Memory in time-dependent density functional theory [J].
Maitra, NT ;
Burke, K ;
Woodward, C .
PHYSICAL REVIEW LETTERS, 2002, 89 (02)
[6]   Demonstration of initial-state dependence in time-dependent density-functional theory [J].
Maitra, NT ;
Burke, K .
PHYSICAL REVIEW A, 2001, 63 (04) :1-7
[7]  
MAITRA NT, 2002, REV MODERN QUANTUM C
[8]   Time-dependent density functional theory [J].
Marques, MAL ;
Gross, EKU .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2004, 55 :427-455
[9]   Excitation energies from time-dependent density-functional theory [J].
Petersilka, M ;
Gossmann, UJ ;
Gross, EKU .
PHYSICAL REVIEW LETTERS, 1996, 76 (08) :1212-1215
[10]   Nobel Lecture: Quantum chemical models [J].
Pople, JA .
REVIEWS OF MODERN PHYSICS, 1999, 71 (05) :1267-1274