Modeling Spin-Crossover Dynamics

In this article, we review nonadiabatic molecular dynamics (NAMD) methods for modeling spin-crossover transitions. First, discuss different representations of electronic states employed in the grid-based and direct NAMD simulations. The nature interstate couplings is highlighted, with main focus on spin-orbit couplings. Second, describe three that have been used to simulate dynamics, including trajectory surface hopping, ab initio multiple spawning, multiconfiguration time-dependent Hartree. Some aspects employing structure obtain information about potential energy surfaces simulations are also discussed. Third, representative applications spin crossovers systems sizes complexities highlighted. Finally, pose several fundamental questions related spin-dependent processes. These should be possible address future methodological developments NAMD.