Interatomic-potential-free, data-driven molecular dynamics

DOI10.1016/J.CMA.2023.116224MaRDI QIDQ6096466zbMATH OpenFDO

Authors Jakub Bulín, Jan Hamaekers, M. P. Ariza, M. Ortiz

Publication date 12 September 2023

Published in Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2208.04937

zbMATH Keywords

data-driven computinggame theorymolecular dynamicsoptimal controlWasserstein metric

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Biology and other natural sciences (92-XX)

Abstract: We present a Data-Driven (DD) paradigm that enables molecular dynamics calculations to be performed directly from sampled force-field data such as obtained, e.g., from ab initio calculations, thereby eschewing the conventional step of modeling the data by empirical interatomic potentials entirely. The data required by the DD solvers consists of local atomic configurations and corresponding atomic forces and is, therefore, fundamental, i.e., it is not beholden to any particular model. The resulting DD solvers, including a fully explicit DD-Verlet algorithm, are provably convergent and exhibit robust convergence with respect to the data in selected test cases. We present an example of application to C60 buckminsterfullerenes that showcases the feasibility, range and scope of the DD molecular dynamics paradigm.

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Cited in

(3)

• Data-driven molecular modeling with the generalized Langevin equation
• GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates
• Data-driven micromorphic mechanics for materials with strain localization

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