The "weighted ensemble" path sampling method is statistically exact for a broad class of stochastic processes and binning procedures

Bin W. Zhang, David Jasnow, Daniel M. Zuckerman

Research output: Contribution to journalArticle

85 Scopus citations

Abstract

The "weighted ensemble" method, introduced by Huber and Kim [Biophys. J. 70, 97 (1996)], is one of a handful of rigorous approaches to path sampling of rare events. Expanding earlier discussions, we show that the technique is statistically exact for a wide class of Markovian and non-Markovian dynamics. The derivation is based on standard path-integral (path probability) ideas, but recasts the weighted-ensemble approach as simple " resampling" in path space. Similar reasoning indicates that arbitrary nonstatic binning procedures, which merely guide the resampling process, are also valid. Numerical examples confirm the claims, including the use of bins which can adaptively find the target state in a simple model.

Original languageEnglish (US)
Article number054107
JournalJournal of Chemical Physics
Volume132
Issue number5
DOIs
StatePublished - Feb 16 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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