Clinton DeW Van Siclen 2007 J. Phys.: Condens. Matter 19 072201 doi:10.1088/0953-8984/19/7/072201
Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations
FREE ARTICLEClinton DeW Van Siclen
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A computationally simple way to accommodate 'basins' of trapping states in standard kinetic Monte Carlo simulations is presented. By assuming that the system is effectively equilibrated in the basin, the residence time (time spent in the basin before escape) and the probabilities for transitions 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.
- PACS
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66.30.Lw Diffusion of other defects
- Subjects
- Dates
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Issue 7 (21 February 2007)
Received 19 October 2006, in final form 27 November 2006
Published 2 February 2007
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Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations
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