A Rejection Scheme for Off-Lattice Kinetic Monte Carlo Simulation.

We introduce a new kinetic Monte Carlo (KMC) algorithm for off-lattice simulation. In off-lattice KMC, one needs to calculate the rates for all possible moves from the current state by searching the energy landscape for index 1 saddle points surrounding the current basin of attraction. We introduce a rejection scheme in which the true rates are replaced by rate estimates.