Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations - Condensed Matter > Statistical MechanicsReport as inadecuate




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Abstract: A computationally simple way to accommodate -basins- of trapping sites instandard kinetic Monte Carlo simulations is presented. By assuming the systemis effectively equilibrated in the basin, the residence time time spent in thebasin before escape and the probabilities for transition to states outside thebasin may be calculated. This is demonstrated for point defect diffusion over aperiodic grid of sites containing a complex basin.



Author: Clinton DeW. Van Siclen

Source: https://arxiv.org/



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