DOI: 10.1063/1.2137693. Activated sampling in complex materials at finite temperature: The properly obeying probability activation-relaxation technique

Activated sampling in complex materials at finite temperature: The properly obeying probability activation-relaxation technique

10.1063/1.2137693

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

While the dynamics of many complex systems is dominated by activated events, there are very few simulation methods that take advantage of this fact. Most of these procedures are restricted to relatively simple systems or, as with the activation-relaxation technique (ART), sample the conformation space efficiently at the cost of a correct thermodynamical description. We present here an extension of ART, the properly obeying probability ART (POP-ART), that obeys detailed balance and samples correctly the thermodynamic ensemble. Testing POP-ART on two model systems, a vacancy and an interstitial in crystalline silicon, we show that this method recovers the proper thermodynamical weights associated with the various accessible states and is significantly faster than molecular dynamics in the simulations of a vacancy below 700 K.

Bibliography

Vocks, H., Chubynsky, M. V., Barkema, G. T., & Mousseau, N. (2005). Activated sampling in complex materials at finite temperature: The properly obeying probability activation-relaxation technique. The Journal of Chemical Physics, 123(24).

Authors 4

Henk Vocks (first)
M. V. Chubynsky (additional)
G. T. Barkema (additional)
Normand Mousseau (additional)

References 34 Referenced 4

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Dates

Type	When
Created	19 years, 8 months ago (Dec. 27, 2005, 6:17 p.m.)
Deposited	2 years, 2 months ago (July 3, 2023, 10:41 p.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:45 a.m.)
Issued	19 years, 8 months ago (Dec. 22, 2005)
Published	19 years, 8 months ago (Dec. 22, 2005)
Published Online	19 years, 8 months ago (Dec. 29, 2005)
Published Print	19 years, 8 months ago (Dec. 22, 2005)

Funders 0

None

BibTeX

@article{Vocks_2005, title={Activated sampling in complex materials at finite temperature: The properly obeying probability activation-relaxation technique}, volume={123}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2137693}, DOI={10.1063/1.2137693}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Vocks, Henk and Chubynsky, M. V. and Barkema, G. T. and Mousseau, Normand}, year={2005}, month=dec }

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