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An ergodic theorem for the weighted ensemble method

Published online by Cambridge University Press:  18 January 2022

David Aristoff*
Affiliation:
Colorado State University
*
*Postal address: 841 Oval Drive, Fort Collins, CO 80523, USA. Email address: aristoff@math.colostate.edu
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Abstract

We study weighted ensemble, an interacting particle method for sampling distributions of Markov chains that has been used in computational chemistry since the 1990s. Many important applications of weighted ensemble require the computation of long time averages. We establish the consistency of weighted ensemble in this setting by proving an ergodic theorem for time averages. As part of the proof, we derive explicit variance formulas that could be useful for optimizing the method.

Information

Type
Original Article
Copyright
© The Author(s), 2022. Published by Cambridge University Press on behalf of Applied Probability Trust
Figure 0

Figure 1. Comparison of weighted ensemble with direct Monte Carlo when $\delta = 0.001$ and $T = 500$. (a) Average values of $ ({{1}/{T}})\sum_{t=0}^{T-1}\sum_{i=1}^N \omega_t^i f(\xi_t^i) $ versus N, computed from $10^4$ independent trials, for weighted ensemble and direct Monte Carlo. Error bars widths are $\sigma_T/10^2$, where $\sigma_T^2$ are the empirical variances. (b) Weighted ensemble empirical standard deviation compared with (15). (c) Direct Monte Carlo empirical standard deviation compared with (16).