A Practical Guide to Surface Kinetic Monte Carlo Simulations

  title={A Practical Guide to Surface Kinetic Monte Carlo Simulations},
  author={Mie Andersen and Chiara Panosetti and Karsten Reuter},
  journal={Frontiers in Chemistry},
This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will provide worked out examples using the kmos code, where we highlight the central approximations made in implementing a KMC model as well as possible pitfalls. This includes the mapping of the problem onto a lattice and the derivation of rate constant expressions for… 
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