The following resources can be very helpful in understanding kinetic Monte Carlo simulations:
- An Introduction to Kinetic Monte Carlo Simulations of Surface Reactions by A. P. J. Jansen.
Acceleration of kinetic Monte Carlo simulations is a topic of its own, which is discussed in the book by A. P. J. Jansen, and the articles below:
- Dybeck et al., Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions, J. Chem. Theory Comput. (2017), 13, 1525.
The PhD thesis of Mikkel Jørgensen discusses kMC simulations on nanoparticles, and some considerations about how MonteCoffee was designed:
- Kinetics of Nanoparticle Catalysis from First Principles by M. Jørgensen.