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Title: 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:
 [1]
  1. 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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Works referenced in this record:

Effective interactions and large deviations in stochastic processes
journal, June 2015


Dynamical Ensembles in Nonequilibrium Statistical Mechanics
journal, April 1995


Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
journal, February 1977


Phase separation and large deviations of lattice active matter
journal, April 2018

  • Whitelam, Stephen; Klymko, Katherine; Mandal, Dibyendu
  • The Journal of Chemical Physics, Vol. 148, Issue 15
  • DOI: 10.1063/1.5023403

Fluctuation theorem for stochastic dynamics
journal, April 1998


Proof of the finite-time thermodynamic uncertainty relation for steady-state currents
journal, August 2017


Entropy Production along a Stochastic Trajectory and an Integral Fluctuation Theorem
journal, July 2005


Bell inequalities violated using detectors of low efficiency
journal, November 2015


Computation of Large Deviation Statistics via Iterative Measurement-and-Feedback Procedure
journal, March 2014


The large deviation function for entropy production: the optimal trajectory and the role of fluctuations
journal, December 2012

  • Speck, Thomas; Engel, Andreas; Seifert, Udo
  • Journal of Statistical Mechanics: Theory and Experiment, Vol. 2012, Issue 12
  • DOI: 10.1088/1742-5468/2012/12/P12001

Universal bounds on current fluctuations
journal, May 2016


Dissipation Bounds All Steady-State Current Fluctuations
journal, March 2016


Multipartite nonlocality and random measurements
journal, July 2017


Tightening the entropic uncertainty bound in the presence of quantum memory
journal, June 2016


Exact Fluctuations of Nonequilibrium Steady States from Approximate Auxiliary Dynamics
journal, May 2018


Canonical structure of dynamical fluctuations in mesoscopic nonequilibrium steady states
journal, April 2008


Path-ensemble averages in systems driven far from equilibrium
journal, March 2000


The large deviation approach to statistical mechanics
journal, July 2009


Simulating Rare Events in Dynamical Processes
journal, September 2011

  • Giardina, Cristian; Kurchan, Jorge; Lecomte, Vivien
  • Journal of Statistical Physics, Vol. 145, Issue 4
  • DOI: 10.1007/s10955-011-0350-4

Direct Evaluation of Large-Deviation Functions
journal, March 2006


Nonequilibrium Microcanonical and Canonical Ensembles and Their Equivalence
journal, September 2013


Dynamical evolutions in non-Hermitian triple-well systems with a complex potential
journal, March 2018


First-order dynamical phase transition in models of glasses: an approach based on ensembles of histories
journal, January 2009

  • Garrahan, Juan P.; Jack, Robert L.; Lecomte, Vivien
  • Journal of Physics A: Mathematical and Theoretical, Vol. 42, Issue 7
  • DOI: 10.1088/1751-8113/42/7/075007

Discrete-time thermodynamic uncertainty relation
journal, July 2017


A general method for numerically simulating the stochastic time evolution of coupled chemical reactions
journal, December 1976


A numerical approach to large deviations in continuous time
journal, March 2007


Variational and optimal control representations of conditioned and driven processes
journal, December 2015


Weak measurements and quantum weak values for NOON states
journal, March 2018


Scattering of accelerated wave packets
journal, March 2018


Fluctuating observation time ensembles in the thermodynamics of trajectories
journal, March 2014

  • Budini, Adrián A.; Turner, Robert M.; Garrahan, Juan P.
  • Journal of Statistical Mechanics: Theory and Experiment, Vol. 2014, Issue 3
  • DOI: 10.1088/1742-5468/2014/03/P03012