Physical time scale in kinetic Monte Carlo simulations of continuous-time Markov chains
Abstract
We rigorously establish a physical time scale for a general class of kinetic Monte Carlo algorithms for the simulation of continuous-time Markov chains. This class of algorithms encompasses rejection-free (or BKL) and rejection (or “standard”) algorithms. For rejection algorithms, it was formerly considered that the availability of a physical time scale (instead of Monte Carlo steps) was empirical, at best. Use of Monte Carlo steps as a time unit now becomes completely unnecessary.
- Publication:
-
Physical Review E
- Pub Date:
- March 2011
- DOI:
- Bibcode:
- 2011PhRvE..83c7701S
- Keywords:
-
- 02.70.Tt;
- 02.50.Ga;
- 66.30.-h;
- 68.43.Mn;
- Justifications or modifications of Monte Carlo methods;
- Markov processes;
- Diffusion in solids;
- Adsorption/desorption kinetics