condensed phase. For the systems studied, a restricted Kohn–Sham orbital formulation of
the delta self-consistent field (ΔSCF) method was used for efficient calculation of excited
electronic states. Time-dependent density functional theory (DFT) is applied to aid excited-
state SCF convergence and provide guess electronic state densities. Aside from that the
Landau–Zener procedure simplifies the surface hopping between electronic states. By …