POP-ART: The Properly-Obeying Probability Activation-Relaxation Technique

Normand Mousseau
Université de Montréal
Département de physique

We have recently introduced an activated algorithm that respects detailed balance and provides thermodynamically-correct sampling of
> the phase space. This method, the Properly-Obeying Probability Activation-Relaxation Technique (POP-ART), divides the configuration space into basins and activated regions. Basins are sampled using MD and jumps between basins are performed over barriers, using constant-energy ART-like approach. Tests on a vacancy and an interstitial in Si show that the algorithm is
> correct and can be as much as 10 000 times faster than MD (in terms of computer costs) for simulating the diffusion of a vacancy at room temperature. In this talk, I will present the algorithm as well as some applications to more complex systems.

Back to Workshop II: Multiscale Modeling in Condensed Matter and Materials Sciences, including Mini-Workshop: Time Acceleration Methods in Atomistic Simulations