On the Hill relation and the mean reaction time for metastable processes

DOI10.1016/J.SPA.2022.10.014zbMATH Open1503.60103arXiv2008.09790OpenAlexW3080392862MaRDI QIDQ2105078FDOQ2105078

Authors: Manon Baudel, Arnaud Guyader, Tony Lelièvre 

Publication date: 8 December 2022

Published in: Stochastic Processes and their Applications (Search for Journal in Brave)

Abstract: We illustrate how the Hill relation and the notion of quasi-stationary distribution can be used to analyse the biasing error introduced by many numerical procedures that have been proposed in the literature, in particular in molecular dynamics, to compute mean reaction times between metastable states for Markov processes. The theoretical findings are illustrated on various examples demonstrating the sharpness of the biasing error analysis as well as the applicability of our study to elliptic diffusions.

Full work available at URL: https://arxiv.org/abs/2008.09790

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zbMATH Keywords

quasi-stationary distributionHill relationreactive trajectorysource-sink processtransition path process

Mathematics Subject Classification ID

Computational methods in Markov chains (60J22) Numerical analysis or methods applied to Markov chains (65C40) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

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Cited In (3)

• On the stability of positive semigroups
• Estimation of statistics of transitions and Hill relation for Langevin dynamics
• Optimal control for sampling the transition path process and estimating rates

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