Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations via tau leaping.
A coarse-time-step method is presented that enables the execution of multiple events at each time increment of microscopic-lattice kinetic Monte Carlo simulations. The method employs the n-fold method to create groups of reactions in which the tau-leap algorithm of Gillespie, originally proposed for well-mixed systems, is applied. Creation of groups of reactions is an essential step to avoid violation of the leap condition that arises when the tau-leap algorithm is applied to a single site. The method is general, very easy to implement, and can result in substantial computational savings when global updating is employed. An illustrative example from crystal growth of a simple cubic lattice with the solid-on-solid approximation is presented.
Vlachos
D G
DG
Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA. vlachos@udel.edu