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

TL;DR

This paper introduces a simple stochastic approach to efficiently simulate trapping basins in kinetic Monte Carlo methods by assuming local equilibrium, enabling accurate residence time and transition probability calculations.

Contribution

It presents a novel, computationally simple method to incorporate trapping basins in kinetic Monte Carlo simulations assuming local equilibrium.

Findings

Accurately calculates residence times in trapping basins.

Demonstrates method effectiveness on defect diffusion models.

Reduces computational complexity in simulations.

Abstract

A computationally simple way to accommodate 'basins' of trapping sites in standard kinetic Monte Carlo simulations is presented. By assuming the system is effectively equilibrated in the basin, the residence time (time spent in the basin before escape) and the probabilities for transition 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.