Mathematical analysis of temperature accelerated dynamics

David Aristoff; Tony Lelièvre

doi:10.1137/130923063

Mathematical analysis of temperature accelerated dynamics

David Aristoff, Tony Lelièvre

University of Minnesota

Research output: Contribution to journal › Article › peer-review

Abstract

We give a mathematical framework for temperature accelerated dynamics (TAD), an algorithm proposed by Sørensen and Voter in [J. Chem. Phys., 112 (2000), pp. 9599-9606] to efficiently generate metastable stochastic dynamics. Using the notion of quasi-stationary 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.

Original language	English
Pages (from-to)	290-317
Number of pages	28
Journal	Multiscale Modeling and Simulation
Volume	12
Issue number	1
DOIs	https://doi.org/10.1137/130923063
Publication status	Published - 1 Jan 2014

Keywords

Accelerated molecular dynamics
Kinetic Monte Carlo
Langevin dynamics
Metastability
Quasi-stationary distributions
Stochastic dynamics
Temperature accelerated dynamics

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10.1137/130923063

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KW - Kinetic Monte Carlo

KW - Langevin dynamics

KW - Metastability

KW - Quasi-stationary distributions

KW - Stochastic dynamics

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Mathematical analysis of temperature accelerated dynamics

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Keywords

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