Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias

Virginie Ehrlacher; Tony Lelièvre; Pierre Monmarché

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arXiv · 2007.09941

Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias

Virginie Ehrlacher·Tony Lelièvre·Pierre Monmarché

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Abstract

A modification of the Adaptive Biasing Force method is introduced, in which the free energy is approximated by a sum of tensor products of one-dimensional functions. This enables to handle a larger number of reaction coordinates than the classical algorithm. We prove the algorithm is well-defined and prove the long-time convergence toward a regularized version of the free energy for an idealized version of the algorithm. Numerical experiments demonstrate that the method is able to capture correlations between reaction coordinates.

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Virginie Ehrlacher, Tony Lelièvre, Pierre Monmarché. 2020-07-20. Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias. https://arxiv.org/abs/2007.09941

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