Activated sampling in complex materials at finite temperature: the properly obeying probability activation-relaxation technique.
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.
Vocks
Henk
H
Institute for Theoretical Physics, Utrecht University, Leuvenaan 4, 3584 CE Utrecht, The Netherlands.
Chubynsky
M V
MV
Barkema
G T
GT
Mousseau
Normand
N