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J Chem Phys. 2010 Dec 28;133(24):244101. doi: 10.1063/1.3525099.

Sampling rare events in nonequilibrium and nonstationary systems.

Author information

1
Johannes Gutenberg Universit├Ąt, Mainz, Germany. josh.berryman@uni.lu

Abstract

Although many computational methods for rare event sampling exist, this type of calculation is not usually practical for general nonequilibrium conditions, with macroscopically irreversible dynamics and away from both stationary and metastable states. A novel method for calculating the time-series of the probability of a rare event is presented which is designed for these conditions. The method is validated for the cases of the Glauber-Ising model under time-varying shear flow, the Kawasaki-Ising model after a quench into the region between nucleation dominated and spinodal decomposition dominated phase change dynamics, and the parallel open asymmetric exclusion process. The method requires a subdivision of the phase space of the system: it is benchmarked and found to scale well for increasingly fine subdivisions, meaning that it can be applied without detailed foreknowledge of the physically important reaction pathways.

PMID:
21197970
DOI:
10.1063/1.3525099

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