Open AccessThe Activation-Relaxation Technique: ART Nouveau and Kinetic ART
Author(s) -
Normand Mousseau,
Laurent Karim Béland,
P.E. Brommer,
J.P. Joly,
Fedwa ElMellouhi,
E. Machado,
Mihai-Cosmin Marinica,
Pascal Pochet
Publication year - 2012
Publication title -
journal of atomic molecular and optical physics
Language(s) - English
Resource type - Journals
eISSN - 1687-9236
pISSN - 1687-9228
DOI - 10.1155/2012/925278
Subject(s) - kinetic monte carlo , kinetic energy , surface hopping , relaxation (psychology) , saddle point , saddle , chemistry , statistical physics , monte carlo method , physics , molecular dynamics , computational chemistry , classical mechanics , geometry , psychology , social psychology , mathematical optimization , statistics , mathematics
The evolution of many systems is dominated by rare activated events that occur on timescaleranging from nanoseconds to the hour or more. For such systems, simulations must leave aside thefull 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 searchalgorithm, and a series of recent improvements to ART nouveau and kinetic ART, an ART-basedon-the-fly off-lattice self-learning kinetic Monte Carlo method.
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