Interatomic-Potential-Free, Data-Driven Molecular Dynamics

Autor:	Bulin, J., Hamaekers, J., Ariza, M. P., Ortiz, M.
Rok vydání:	2022
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
Popis:	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. Comment: 22 pages, 10 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2208.04937 Zobrazit plný text záznamu View this record from Arxiv