Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations

Details Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations

2008-02-11

arxiv.org/abs/0802.1365v1

J. Phys.: Condens. Matter 19, 072201 (2007)

Physics

Condensed Matter

Statistical Mechanics

4 pages, 1 figure

Scientific paper

10.1088/0953-8984/19/7/072201

A computationally simple way to accommodate 'basins' of trapping sites in standard kinetic Monte Carlo simulations is presented. By assuming the system is effectively equilibrated in the basin, the residence time (time spent in the basin before escape) and the probabilities for transition to states outside the basin may be calculated. This is demonstrated for point defect diffusion over a periodic grid of sites containing a complex basin.

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