Artículo
Interatomic-Potential-Free, Data-Driven Molecular Dynamics
Autor/es | Bulin, Johannes
Hamaekers, Jan Ariza Moreno, María del Pilar Ortiz, Michael |
Departamento | Universidad de Sevilla. Departamento de Mecánica de Medios Continuos y Teoría de Estructuras |
Fecha de publicación | 2023-10 |
Fecha de depósito | 2023-09-05 |
Publicado en |
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Resumen | 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 ... 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. |
Agencias financiadoras | Consejería de Economía y Conocimiento of the Junta de Andalucía, Spain, under grant number P18-RT-1485 Ministerio de Ciencia, Innovación y Universidades under grant number RTI2018-094325-B-I00 |
Identificador del proyecto | P18-RT-1485
RTI2018-094325-B-I00 |
Cita | Bulin, J., Hamaekers, J., Ariza Moreno, M.d.P. y Ortiz, M. (2023). Interatomic-Potential-Free, Data-Driven Molecular Dynamics. Computer Methods in Applied Mechanics and Engineering, 415 (116224). https://doi.org/10.1016/j.cma.2023.116224. |
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