期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3573374
关键词
-
资金
- National Natural Science Foundation of China [20625311, 20773003, 21033001]
The 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]
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