期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 106, 期 12, 页码 2545-2550出版社
WILEY
DOI: 10.1002/qua.21050
关键词
spin-multiplets; time-dependent density functional theory; noncolinear
The resolution of spin-multiplets in an electronic system with a spin-degenerate ground state requires a method that can deal with spin-flip excitations. We recently showed that time-dependent density functional theory (TDDFT) can treat such excitations provided that use is made of a noncollinear exchange-correlation (XC) potential. The new formulation is a generalization of conventional TDDFT. The form of the new formulation is exactly the same as that of the conventional TDDFT for transitions that do not involve spin-flips. However, the noncollinear TDDFT formulation allows in addition for spin-flip transitions. In the present account, we explain in more detail why a noncollinear formulation of the XC potential is required. (C) 2006 Wiley Periodicals, Inc.
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