Importance sampling large deviations in nonequilibrium steady states. I

Ray, Ushnish; Chan, Garnet Kin-Lic; Limmer, David T.

doi:10.1063/1.5003151

Title: Importance sampling large deviations in nonequilibrium steady states. I

Journal Article · Thu Mar 29 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5003151· OSTI ID:1543844

Ray, Ushnish ^[1]; Chan, Garnet Kin-Lic ^[1]; Limmer, David T. ^[2]

California Inst. of Technology (CalTech), Pasadena, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Large deviation functions hold information on the stability and response of systems driven into nonequilibrium steady states and in such a way are similar to free energies for systems at equilibrium. As with equilibrium free energies, evaluating large deviation functions numerically for all but the simplest systems is difficult because by construction they depend on exponentially rare events. In this first paper of a series, we assess different trajectory-based sampling methods capable of computing large deviation functions of time integrated observables within nonequilibrium steady states. We highlight some convergence criteria and best practices using a number of different models, including a biased Brownian walker, a driven lattice gas, and a model of self-assembly. We show how two popular methods for sampling trajectory ensembles, transition path sampling and diffusion Monte Carlo, suffer from exponentially diverging correlations in trajectory space as a function of the bias parameter when estimating large deviation functions. Improving the efficiencies of these algorithms requires introducing guiding functions for the trajectories.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

OSTI ID:: 1543844

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 12; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 37 works

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