Multi-point nonequilibrium umbrella sampling and associated fluctuation relations
Abstract
We describe a simple method of umbrella trajectory sampling for Markov chains. The method allows the estimation of large-deviation rate functions, for path-extensive dynamic observables, for an arbitrary number of models within a certain family. The general relationship between probability distributions of dynamic observables of members of this family is an extended fluctuation relation. When the dynamic observable is chosen to be entropy production, members of this family include the forward Markov chain and its time reverse, whose probability distributions are related by the expected simple fluctuation relation.
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- OSTI Identifier:
- 1601181
- Grant/Contract Number:
- [AC02-05CH11231]
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Statistical Mechanics
- Additional Journal Information:
- [ Journal Volume: 2018; Journal Issue: 6]; Journal ID: ISSN 1742-5468
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING
Citation Formats
Whitelam, Stephen. Multi-point nonequilibrium umbrella sampling and associated fluctuation relations. United States: N. p., 2018.
Web. doi:10.1088/1742-5468/aac915.
Whitelam, Stephen. Multi-point nonequilibrium umbrella sampling and associated fluctuation relations. United States. doi:10.1088/1742-5468/aac915.
Whitelam, Stephen. Tue .
"Multi-point nonequilibrium umbrella sampling and associated fluctuation relations". United States. doi:10.1088/1742-5468/aac915. https://www.osti.gov/servlets/purl/1601181.
@article{osti_1601181,
title = {Multi-point nonequilibrium umbrella sampling and associated fluctuation relations},
author = {Whitelam, Stephen},
abstractNote = {We describe a simple method of umbrella trajectory sampling for Markov chains. The method allows the estimation of large-deviation rate functions, for path-extensive dynamic observables, for an arbitrary number of models within a certain family. The general relationship between probability distributions of dynamic observables of members of this family is an extended fluctuation relation. When the dynamic observable is chosen to be entropy production, members of this family include the forward Markov chain and its time reverse, whose probability distributions are related by the expected simple fluctuation relation.},
doi = {10.1088/1742-5468/aac915},
journal = {Journal of Statistical Mechanics},
number = [6],
volume = [2018],
place = {United States},
year = {2018},
month = {6}
}
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