nonadiabatic molecular dynamics (Q6775632)

Used to describe the dynamics of a system comprising of light/fast and heavy/slow particles where the classical approximation can be only justified for the latter ones, as is usually the case in molecular dynamics. There, non-adiabatic transitions of the quantum subsystem (usually electrons) can be triggered by dynamics of the classical subsystem (usually nuclei) and vice versa. Note that the many different approaches to quantum-classical dynamics, most notably surface hopping trajectories simulations, differ in the way how the nonadiabatic transition probabilities are calculated.