Time-dependent density functional theory within the Tamm-Dancoff approximation

被引：1825

作者：

Hirata, S ^{[1
]}

Head-Gordon, M

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 314卷 / 3-4期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/S0009-2614(99)01149-5

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 computationally simple method for molecular excited states, namely, the Tamm-Dancoff approximation to time-dependent density functional theory, is proposed and implemented. This method yields excitation energies for several closed-and open-shell molecules that are essentially of the same quality as those obtained from time-dependent density functional theory itself, when the same exchange-correlation functional is used. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：291 / 299

页数：9

共 31 条

[21] Excitation energies from time-dependent density-functional theory
Petersilka, M
Gossmann, UJ
Gross, EKU
[J]. PHYSICAL REVIEW LETTERS, 1996, 76 (08) : 1212 - 1215
[22] DENSITY-FUNCTIONAL THEORY FOR TIME-DEPENDENT SYSTEMS
RUNGE, E
GROSS, EKU
[J]. PHYSICAL REVIEW LETTERS, 1984, 52 (12) : 997 - 1000
[23] Relationship of Kohn-Sham eigenvalues to excitation energies
Savin, A
Umrigar, CJ
Gonze, X
[J]. CHEMICAL PHYSICS LETTERS, 1998, 288 (2-4) : 391 - 395
[24] Slater J.C., 1974, QUANTUM THEORY MOL S, V4
[25] An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
Stratmann, RE
Scuseria, GE
Frisch, MJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (19) : 8218 - 8224
[26] Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
Tozer, DJ
Handy, NC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (23) : 10180 - 10189
[27] EXCHANGE-CORRELATION POTENTIAL WITH CORRECT ASYMPTOTIC-BEHAVIOR
VANLEEUWEN, R
BAERENDS, EJ
[J]. PHYSICAL REVIEW A, 1994, 49 (04): : 2421 - 2431
[28] ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS
VOSKO, SH
WILK, L
NUSAIR, M
[J]. CANADIAN JOURNAL OF PHYSICS, 1980, 58 (08) : 1200 - 1211
[29] WHITE CA, 1998, Q CHEM VERSION 1 2
[30] A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone
Wiberg, KB
Stratmann, RE
Frisch, MJ
[J]. CHEMICAL PHYSICS LETTERS, 1998, 297 (1-2) : 60 - 64

← 1 2 3 4 →