Mean-Field Ring Polymer Rates Using a Population Dividing Surface.

Mean-field ring polymer molecular dynamics offers a computationally efficient method for the simulation of reaction rates in multilevel systems. Previous work has established that, to model a nonadiabatic state-to-state reaction accurately, it is necessary to ensure reactive trajectories form kinked ring polymer configurations at the dividing surface. Building on this idea, we introduce a population difference coordinate and a reactive flux expression modified to only include contributions from kinked configurations.