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Use of noncollinear exchange‐correlation potentials in multiplet resolutions by time‐dependent density functional theory
Author(s) -
Wang Fan,
Ziegler Tom
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21050
Subject(s) - time dependent density functional theory , physics , spin (aerodynamics) , multiplet , degenerate energy levels , density functional theory , generalization , superposition principle , statistical physics , quantum mechanics , mathematics , spectral line , thermodynamics , mathematical analysis
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. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006