Variance reduction result for a projected adaptive biasing force method

DOI10.1007/978-3-319-49631-3_10MaRDI QIDQ4637203zbMATH OpenOpenAlexFDO

Authors Houssam Alrachid, Tony Lelièvre

Publication date 18 April 2018

Published in Computational Mathematics, Numerical Analysis and Applications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1711.02363

zbMATH Keywords

Boltzmann-Gibbs measureHelmholtz-Hodge decompositionMonte Carlo methodnonlinear Fokker-Planck equation

Mathematics Subject Classification ID

Interacting particle systems in time-dependent statistical mechanics (82C22) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

Abstract: This paper is committed to investigate an extension of the classical adaptive biasing force method, which is used to compute the free energy related to the Boltzmann-Gibbs measure and a reaction coordinate function. The issue of this technique is that the approximated gradient of the free energy, called biasing force, is not a gradient. The commitment to this field is to project the estimated biasing force on a gradient using the Helmholtz decomposition. The variance of the biasing force is reduced using this technique, which makes the algorithm more efficient than the standard ABF method. We prove exponential convergence to equilibrium of the estimated free energy, with a precise rate of convergence in function of Logarithmic Sobolev inequality constants.

Recommendations

• Long-time convergence of an adaptive biasing force method: variance reduction by Helmholtz projection
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Cites work

• Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case
• Free energy computations. A mathematical perspective
• Long-time convergence of an adaptive biasing force method
• Long-time convergence of an adaptive biasing force method: variance reduction by Helmholtz projection

Cited in

(6)

• Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias
• Analysis of an adaptive biasing force method based on self-interacting dynamics
• Enhanced sampling of multidimensional free-energy landscapes using adaptive biasing forces
• Long-time convergence of an adaptive biasing force method: variance reduction by Helmholtz projection
• The adaptive biasing force algorithm with non-conservative forces and related topics
• Numerical Methods for Calculating the Potential of Mean Force

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