Mathematical analysis of temperature accelerated dynamics

DOI10.1137/130923063MaRDI QIDQ5250333zbMATH OpenOpenAlexFDO

Authors David Aristoff, Tony Lelièvre

Publication date 19 May 2015

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

Full work available at URL https://arxiv.org/abs/1305.6569

zbMATH Keywords

Arrhenius lawBrownian dynamicskinetic Monte Carlo methodLangevin dynamicslocal equilibriumlow temperature extrapolationmetastable statesmodified temperature accelerated dynamics algorithmmolecular dynamicspotential energy landscapequasi-stationary distributionstochastic dynamicstemperature accelerated dynamics

Mathematics Subject Classification ID

Fokker-Planck equations (35Q84) PDEs with randomness, stochastic partial differential equations (35R60) Ergodic theorems, spectral theory, Markov operators (37A30) Brownian motion (60J65) Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

Abstract: We give a mathematical framework for temperature accelerated dynamics (TAD), an algorithm proposed by M.R. S{o}rensen and A.F. Voter to efficiently generate metastable stochastic dynamics. Using the notion of quasistationary distributions, we propose some modifications to TAD. Then considering the modified algorithm in an idealized setting, we show how TAD can be made mathematically rigorous.

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Cited in

(10)

• Spectral gap of replica exchange Langevin diffusion on mixture distributions
• Quasi-stationary distribution for Hamiltonian dynamics with singular potentials
• Longtime convergence of the temperature-accelerated molecular dynamics method
• scientific article; zbMATH DE number 5637991 (Why is no real title available?)
• Repartition of the quasi-stationary distribution and first exit point density for a double-well potential
• Partial differential equations and stochastic methods in molecular dynamics
• Quasi-stationary distribution for strongly Feller Markov processes by Lyapunov functions and applications to hypoelliptic Hamiltonian systems
• Metastability in the stochastic nearest-neighbour Kuramoto model of coupled phase oscillators
• Eyring-Kramers exit rates for the overdamped Langevin dynamics: the case with saddle points on the boundary
• A generalized parallel replica dynamics

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