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The activation-relaxation technique: ART nouveau and kinetic ART

Normand Mousseau, Laurent Karim Béland, Peter Brommer, Jean-François Joly, Fedwa El-Mellouhi, Eduardo Machado-Charry, Mihai-Cosmin Marinica and Pascal Pochet

Article (2012)

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Abstract

The evolution of many systems is dominated by rare activated events that occur on timescale ranging from nanoseconds to the hour or more. For such systems, simulations must leave aside the full thermal description to focus specifically on mechanisms that generate a configurational change. We present here the activation relaxation technique (ART), an open-ended saddle point search algorithm, and a series of recent improvements to ART nouveau and kinetic ART, an ART-based on-the-fly off-lattice self-learning kinetic Monte Carlo method.

Subjects: 2950 Applied mathematics > 2956 Optimization and optimal control theory
2950 Applied mathematics > 2960 Mathematical modelling
Department: Department of Engineering Physics
Department of Mathematics and Industrial Engineering
Research Center: RQMP - Regroupement québécois sur les matériaux de pointe
Funders: Nanosciences Fondation in the frame of MUSCADE Project, Natural Science and Engineering Research Council of Canada, Canada Research Chair Foundation, HPC resources from GENCI-CINES, Calcul Québec
Grant number: 2010-c2010096323
PolyPublie URL: https://publications.polymtl.ca/5039/
Journal Title: Journal of Atomic, Molecular, and Optical Physics (vol. 2012)
Publisher: Hindawi
DOI: 10.1155/2012/925278
Official URL: https://doi.org/10.1155/2012/925278
Date Deposited: 23 Nov 2022 13:54
Last Modified: 09 Apr 2024 07:58
Cite in APA 7: Mousseau, N., Béland, L. K., Brommer, P., Joly, J.-F., El-Mellouhi, F., Machado-Charry, E., Marinica, M.-C., & Pochet, P. (2012). The activation-relaxation technique: ART nouveau and kinetic ART. Journal of Atomic, Molecular, and Optical Physics, 2012, 1-14. https://doi.org/10.1155/2012/925278

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