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

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

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 trans...

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Veröffentlicht in:Journal of Physics: Condensed Matter 2007-02, Vol.19 (7), p.072201-072201
1. Verfasser: Siclen, Clinton DeW Van
Format: Artikel
Sprache:eng
Schlagworte:
Computational techniques
DIFFUSION
Exact sciences and technology
kinetic Monte Carlo
KINETICS
MATERIALS SCIENCE, 75 - CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Mathematical methods in physics
Physics
POINT DEFECTS
residence time
TRAPPING
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description 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.
doi_str_mv 10.1088/0953-8984/19/7/072201
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subjects Computational techniques
DIFFUSION
Exact sciences and technology
kinetic Monte Carlo
KINETICS
MATERIALS SCIENCE, 75 - CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Mathematical methods in physics
Physics
POINT DEFECTS
residence time
TRAPPING
title Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations
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