Yihan Shao

New implementation of mixed-reference spin-flip time-dependent density functional theory and application to molecules with variable diradical character and conical intersections

Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) improves upon the original spin-flip TDDFT (SF-TDDFT) approach by expanding the configurational space of the response states via a mixed-reference reduced density matrix, specifically, an equal mixtur...