dc.creator | Bulin, Johannes | es |
dc.creator | Hamaekers, Jan | es |
dc.creator | Ariza Moreno, María del Pilar | es |
dc.creator | Ortiz, Michael | es |
dc.date.accessioned | 2023-09-05T09:49:36Z | |
dc.date.available | 2023-09-05T09:49:36Z | |
dc.date.issued | 2023-10 | |
dc.identifier.citation | 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. | |
dc.identifier.issn | 0045-7825 | es |
dc.identifier.issn | 1879-2138 | es |
dc.identifier.uri | https://hdl.handle.net/11441/148630 | |
dc.description.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. | es |
dc.format | application/pdf | es |
dc.format.extent | 22 p. | es |
dc.language.iso | eng | es |
dc.publisher | Elsevier | es |
dc.relation.ispartof | Computer Methods in Applied Mechanics and Engineering, 415 (116224). | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Data-Driven computing | es |
dc.subject | Molecular dynamics | es |
dc.subject | Optimal control | es |
dc.subject | Game theory | es |
dc.subject | Wasserstein metric | es |
dc.title | Interatomic-Potential-Free, Data-Driven Molecular Dynamics | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/submittedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Mecánica de Medios Continuos y Teoría de Estructuras | es |
dc.relation.projectID | P18-RT-1485 | es |
dc.relation.projectID | RTI2018-094325-B-I00 | es |
dc.relation.publisherversion | https://www.sciencedirect.com/science/article/pii/S0045782523003481 | es |
dc.identifier.doi | 10.1016/j.cma.2023.116224 | es |
dc.contributor.group | Universidad de Sevilla. TEP972: Mecánica de Materiales y Estructuras | es |
idus.validador.nota | Preprint. Submitted version | es |
dc.journaltitle | Computer Methods in Applied Mechanics and Engineering | es |
dc.publication.volumen | 415 | es |
dc.publication.issue | 116224 | es |
dc.contributor.funder | Consejería de Economía y Conocimiento of the Junta de Andalucía, Spain, under grant number P18-RT-1485 | es |
dc.contributor.funder | Ministerio de Ciencia, Innovación y Universidades under grant number RTI2018-094325-B-I00 | es |