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Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application
Li, Zhendong; Liu, Wenjian1; Zhang, Yong; Suo, Bingbing
2011-04-07
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume134Issue:13
AbstractThe excited states of open-shell systems calculated by unrestricted Kohn-Sham-based time-dependent density functional theory (U-TD-DFT) are often heavily spin-contaminated and hence meaningless. This is solved ultimately by the recently proposed spin-adapted time-dependent density functional theory (TD-DFT) (S-TD-DFT) [J. Chem. Phys. 133, 064106 (2010)]. Unlike the standard restricted open-shell Kohn-Sham-based TD-DFT (R-TD-DFT) which can only access the singlet-coupled single excitations, the S-TD-DFT can capture both the singlet-and triplet-coupled single excitations with the same computational effort as the U-TD-DFT. The performances of the three approaches (U-TD-DFT, R-TD-DFT, and S-TD-DFT) are compared for both the spin-conserving and spin-flip excitations of prototypical open-shell systems, the nitrogen (N-2(+)) and naphthalene (C10H8+) cations. The results show that the S-TD-DFT gives rise to balanced descriptions of excited states of open-shell systems. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3573374]
DOI10.1063/1.3573374
Indexed BySCI
Language英语
WOS IDWOS:000289256100001
PublisherAMER INST PHYSICS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/72774
Collection中国科学院化学研究所
Corresponding AuthorLiu, Wenjian
Affiliation1.Peking Univ, State Key Lab Rare Earth Mat Chem & Applicat, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci,Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Li, Zhendong,Liu, Wenjian,Zhang, Yong,et al. Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(13).
APA Li, Zhendong,Liu, Wenjian,Zhang, Yong,&Suo, Bingbing.(2011).Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.JOURNAL OF CHEMICAL PHYSICS,134(13).
MLA Li, Zhendong,et al."Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application".JOURNAL OF CHEMICAL PHYSICS 134.13(2011).
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