Repository: Freie Universität Berlin, Math Department

Efficient rare event simulation by optimal nonequilibrium forcing

Hartmann, C. and Schütte, Ch. (2012) Efficient rare event simulation by optimal nonequilibrium forcing. J. Stat. Mech. Theor. Exp., 2012 . P11004.

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Official URL: http://dx.doi.org/10.1088/1742-5468/2012/11/P11004

Abstract

Rare event simulation and estimation for systems in equilibrium are among the most challenging topics in molecular dynamics. As was shown by Jarzynski and others, nonequilibrium forcing can theoretically be used to obtain equilibrium rare event statistics. The advantage seems to be that the external force can speed up the sampling of the rare events by biasing the equilibrium distribution towards a distribution under which the rare events is no longer rare. Yet algorithmic methods based on Jarzynski's and related results often fail to be efficient because they are based on sampling in path space. We present a new method that replaces the path sampling problem by minimization of a cross-entropy-like functional which boils down to finding the optimal nonequilibrium forcing. We show how to solve the related optimization problem in an efficient way by using an iterative strategy based on milestoning.

Item Type:Article
Subjects:Mathematical and Computer Sciences > Mathematics > Numerical Analysis
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics
Other Institutes > Matheon > A - Life Sciences
Department of Mathematics and Computer Science > Institute of Mathematics > Cellular Mechanics Group
Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:1153
Deposited By: Carsten Hartmann
Deposited On:20 Aug 2012 07:34
Last Modified:03 Mar 2017 14:41

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