In this study we have introduced a formulation of time-dependent density functional theory (TDDFT) based on a noncollinear exchange-correlation potential. This formulation is a generalization of conventional TDDFT. The form of this formulation is exactly the same as that of the conventional TDDFT for the excitation energies of transitions that do not involve spin flips. In addition, this noncollinear TDDFT formulation allows for spin-flip transitions. This feature makes it possible to resolve more fully excited state spin multiplets, while for closed-shell systems, the spin-flip transitions will result in singlet-triplet excitations and this excitation energy calculated from this formulation of TDDFT is exactly the same as that from ordinary TDDFT. This formulation is applied to the dissociation of in its ground state and and excited states with as the reference state and the multiplets splitting of some atoms.
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22 December 2004
Research Article|
December 22 2004
Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential
Fan Wang;
Fan Wang
Department of Chemistry, University of Calgary, Calgary, Alberta T3A1N4, Canada
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Tom Ziegler
Tom Ziegler
Department of Chemistry, University of Calgary, Calgary, Alberta T3A1N4, Canada
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J. Chem. Phys. 121, 12191–12196 (2004)
Article history
Received:
August 20 2004
Accepted:
September 29 2004
Citation
Fan Wang, Tom Ziegler; Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential. J. Chem. Phys. 22 December 2004; 121 (24): 12191–12196. https://doi.org/10.1063/1.1821494
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