A Micro-Macro Markov Chain Monte Carlo Method for Molecular Dynamics using Reaction Coordinate Proposals

DOI10.1137/20M1322443MaRDI QIDQ5889341FDOQ5889341

Authors: Hannes Vandecasteele, Giovanni Samaey 

Publication date: 20 April 2023

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2002.09324

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zbMATH Keywords

Markov chain Monte Carlomultiscale modelingmolecular dynamics

Mathematics Subject Classification ID

Computational methods in Markov chains (60J22) Monte Carlo methods (65C05) Numerical analysis or methods applied to Markov chains (65C40) Stochastic particle methods (65C35)

Cites Work

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• Effective dynamics using conditional expectations
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• Fast Langevin based algorithm for MCMC in high dimensions
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• From molecular dynamics to Brownian dynamics
• Spatial two-level interacting particle simulations and information theory-based error quantification
• Multilevel Markov Chain Monte Carlo
• Accelerated convergence to equilibrium and reduced asymptotic variance for Langevin dynamics using Stratonovich perturbations

Cited In (3)

• Computational efficiency study of a micro-macro Markov chain Monte Carlo method for molecular dynamics
• A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics
• Rejection-free microcanonical Monte Carlo method

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