Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations

A computationally simple way to accommodate 'basins' of trapping states in standard kinetic Monte Carlo simulations is presented. By assuming that the system is effectively equilibrated in the basin, the residence time (time spent in the basin before escape) and the probabilities for transitions to states outside the basin may be calculated. This is demonstrated for point defect diffusion over a periodic grid of sites containing a complex basin.