Some remarks on free energy and coarse-graining

DOI10.1007/978-3-642-21943-6_13MaRDI QIDQ2897268zbMATH OpenOpenAlexFDO

Authors F. Legoll, Tony Lelièvre

Publication date 10 July 2012

Published in Numerical Analysis of Multiscale Computations (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1008.3792

zbMATH Keywords

coarse-grainingLangevin equationsstress-strain relation

Mathematics Subject Classification ID

Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

Abstract: We present recent results on coarse-graining techniques for thermodynamic quantities (canonical averages) and dynamical quantities (averages of path functionals over solutions of overdamped Langevin equations). The question is how to obtain reduced models to compute such quantities, in the specific case when the functional to be averaged only depends on a few degrees of freedom. We mainly review, numerically illustrate and extend results from [3,18], concerning the computation of the stress-strain relation for one-dimensional chains of atoms, and the construction of an effective dynamics for a scalar coarse-grained variable when the complete system evolves according to the overdamped Langevin equation.

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Cited in

(15)

• The free energy in the Derrida-Retaux recursive model
• Distribution of cracks in a chain of atoms at low temperature
• Coarse-grained modelling out of equilibrium
• Pathwise estimates for an effective dynamics
• Effective dynamics for a kinetic Monte-Carlo model with slow and fast time scales
• FLOW OF THE COARSE GRAINED FREE ENERGY FOR CROSSOVER PHENOMENA
• Quantification of coarse-graining error in Langevin and overdamped Langevin dynamics
• Effective dynamics using conditional expectations
• Coarse-graining of overdamped Langevin dynamics via the Mori-Zwanzig formalism
• Effective dynamics for non-reversible stochastic differential equations: a quantitative study
• Finite-temperature coarse-graining of one-dimensional models: mathematical analysis and computational approaches
• Nonlinear model reduction for slow-fast stochastic systems near unknown invariant manifolds
• Dynamical Properties of Coarse-Grained Linear SDEs
• Computational efficiency study of a micro-macro Markov chain Monte Carlo method for molecular dynamics
• Stochastic gradient descent in continuous time for drift identification in multiscale diffusions

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