Physics – Condensed Matter – Materials Science
Scientific paper
2005-08-05
Physics
Condensed Matter
Materials Science
10 pages, 3 figures
Scientific paper
10.1063/1.2137693
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 MD in the diffusion of a vacancy below 700 K.
Barkema Gerard T.
Chubynsky Mykyta V.
Mousseau Normand
Vocks Henk
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