A mathematical formalization of the parallel replica dynamics

DOI10.1515/MCMA-2012-0003MaRDI QIDQ2895876zbMATH OpenOpenAlexFDO

Authors Tony Lelièvre, Danny Perez, Claude Le Bris, Mitchell Luskin

Publication date 13 July 2012

Published in Monte Carlo Methods and Applications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1105.4636

zbMATH Keywords

molecular dynamicsquasi-stationary distributionparallel replica dynamics

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

Abstract: The purpose of this article is to lay the mathematical foundations of a well known numerical approach in computational statistical physics and molecular dynamics, namely the parallel replica dynamics introduced by A.F. Voter. The aim of the approach is to efficiently generate a coarse-grained evolution (in terms of state-to-state dynamics) of a given stochastic process. The approach formally consists in concurrently considering several realizations of the stochastic process, and tracking among the realizations that which, the soonest, undergoes an important transition. Using specific properties of the dynamics generated, a computational speed-up is obtained. In the best cases, this speed-up approaches the number of realizations considered. By drawing connections with the theory of Markov processes and, in particular, exploiting the notion of quasi-stationary distribution, we provide a mathematical setting appropriate for assessing theoretically the performance of the approach, and possibly improving it.

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