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

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dc.creatorVan Siclen, Clinton DeW.
dc.date2008-02-11
dc.date.accessioned2026-07-07T09:19:50Z
dc.date.available2026-07-07T09:19:50Z
dc.descriptionA 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.
dc.description4 pages, 1 figure
dc.identifierhttps://arxiv.org/abs/0802.1365
dc.identifierhttp://arxiv.org/abs/0802.1365
dc.identifierJ. Phys.: Condens. Matter 19, 072201 (2007)
dc.identifierdoi:10.1088/0953-8984/19/7/072201
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/154541
dc.subjectStatistical Mechanics
dc.subjectMaterials Science
dc.titleStochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations
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