Time-dependent density functional theory with the generalized restricted-unrestricted approach.
Oprea CI, Telyatnyk L, Rinkevicius Z, Vahtras O, Agren H.
Oprea CI, et al. Among authors: rinkevicius z.
J Chem Phys. 2006 May 7;124(17):174103. doi: 10.1063/1.2191501.
J Chem Phys. 2006.
PMID: 16689563
The formulation is a generalization of our previous implementation of the restricted-unrestricted method [Z. Rinkevicius et al., J. Chem. Phys. 121, 7614 (2004)], as it accounts for the full unrestricted response instead of describing the spin polarization in terms …
The formulation is a generalization of our previous implementation of the restricted-unrestricted method [Z. Rinkevicius et al …