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

## Abstract

A computationally simple way to accommodate "basins" of trapping states 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.

- Authors:

- Publication Date:

- Research Org.:
- Idaho National Laboratory (INL)

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 912482

- Report Number(s):
- INL/JOU-06-12029

TRN: US200801%%1043

- DOE Contract Number:
- DE-AC07-99ID-13727

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Journal of Physics: Condensed Matter; Journal Volume: 19; Journal Issue: 7

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 - MATERIALS SCIENCE, 75 - CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DIFFUSION; KINETICS; POINT DEFECTS; TRAPPING; diffusion; kinetic Monte Carlo; residence time

### Citation Formats

```
Van Siclen, Clinton D.
```*Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations*. United States: N. p., 2007.
Web. doi:10.1088/0953-8984/19/7/072201.

```
Van Siclen, Clinton D.
```*Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations*. United States. doi:10.1088/0953-8984/19/7/072201.

```
Van Siclen, Clinton D. Thu .
"Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations". United States.
doi:10.1088/0953-8984/19/7/072201.
```

```
@article{osti_912482,
```

title = {Stochastic method for accommodation of equilibrating basins in kinetic Monte Carlo simulations},

author = {Van Siclen, Clinton D},

abstractNote = {A computationally simple way to accommodate "basins" of trapping states 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.},

doi = {10.1088/0953-8984/19/7/072201},

journal = {Journal of Physics: Condensed Matter},

number = 7,

volume = 19,

place = {United States},

year = {Thu Feb 01 00:00:00 EST 2007},

month = {Thu Feb 01 00:00:00 EST 2007}

}

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