Self-learning kinetic Monte Carlo method: Application to Cu(111)

@article{Trushin2005SelflearningKM,
  title={Self-learning kinetic Monte Carlo method: Application to Cu(111)},
  author={Oleg Trushin and Altaf Karim and Abdelkader Kara and Talat S. Rahman},
  journal={Physical Review B},
  year={2005},
  volume={72},
  pages={115401}
}
We present a method of performing kinetic Monte Carlo simulations that 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 multiatom 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-learning… 
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