Metadynamics for Transition Paths in Irreversible Dynamics

DOI10.1137/23M1563025MaRDI QIDQ6150466zbMATH OpenWikidataFDO

Authors Tobias Grafke, Alessandro Laio

Publication date 6 March 2024

Published in Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2211.09476

zbMATH Keywords

irreversible dynamicsmetadynamicstransition path sampling

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Large deviations (60F10) Irreversible thermodynamics, including Onsager-Machlup theory (82C35) Computational molecular dynamics in statistical mechanics (82M37)

Abstract: Stochastic systems often exhibit multiple viable metastable states that are long-lived. Over very long timescales, fluctuations may push the system to transition between them, drastically changing its macroscopic configuration. In realistic systems, these transitions can happen via multiple physical mechanisms, corresponding to multiple distinct transition channels for a pair of states. In this paper, we use the fact that the transition path ensemble is equivalent to the invariant measure of a gradient flow in pathspace, which can be efficiently sampled via metadynamics. We demonstrate how this pathspace metadynamics, previously restricted to reversible molecular dynamics, is in fact very generally applicable to metastable stochastic systems, including irreversible and time-dependent ones, and allows to estimate rigorously the relative probability of competing transition paths. We showcase this approach on the study of a stochastic partial differential equation describing magnetic field reversal in the presence of advection.

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