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Physical Review B
We present a novel way of performing kinetic Monte Carlo simulations which does not require an a priori list of diffusion processes and their associated energetics and reaction rates. Rather, at any time during the simulation, energetics for all possible (single or multi-atom) processes, within a specific interaction range, are either computed accurately using a saddle point search procedure, or retrieved from a database in which previously encountered processes are stored. This self-learningdoi:10.1103/physrevb.72.115401 fatcat:ovxbmhxvjvh5vfa6yj7mluzlmq