The Activation-Relaxation Technique : ART Nouveau and Kinetic ART

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...

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Bibliographic Details
Published in:Journal of atomic, molecular, and optical physics molecular, and optical physics, 2012-01, Vol.2012 (2012), p.1-14
Main Authors: Mousseau, Normand, Béland, Laurent Karim, Brommer, Peter, Joly, Jean-François, El-Mellouhi, Fedwa, Machado-Charry, Eduardo, Marinica, Mihai-Cosmin, Pochet, Pascal
Format: Article
Language:English
Subjects:
Activation
Computer simulation
Evolution
Monte Carlo methods
Nanocomposites
Nanomaterials
Nanostructure
Saddle points
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Summary: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.
ISSN:1687-9228
1687-9236
DOI:10.1155/2012/925278