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dc.contributor.author | Gómez Pueyo, Adrián | es_ES |
dc.contributor.author | Blanes Zamora, Sergio | es_ES |
dc.contributor.author | Castro, Alberto | es_ES |
dc.date.accessioned | 2022-01-30T19:06:22Z | |
dc.date.available | 2022-01-30T19:06:22Z | |
dc.date.issued | 2021 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/180363 | |
dc.description | This is the peer reviewed version of the following article: Gómez Pueyo, A, Blanes, S, Castro, A. Performance of fourth and sixth-order commutator-free Magnus expansion integrators for Ehrenfest dynamics. Comp and Math Methods. 2021; 3:e1100, which has been published in final form at https://doi.org/10.1002/cmm4.1100. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. | es_ES |
dc.description.abstract | [EN] Hybrid quantum-classical systems combine both classical and quantum degrees of freedom. Typically, in Chemistry, Molecular Physics, or Materials Science, the classical degrees of freedom describe atomic nuclei (or cations with frozen core electrons), whereas the quantum particles are the electrons. Although many possible hybrid dynamical models exist, the basic one is the so-called Ehrenfest dynamics that results from the straightforward partial classical limit applied to the full quantum Schrödinger equation. Few numerical methods have been developed specifically for the integration of this type of systems. Here we present a preliminary study of the performance of a family of recently developed propagators: the (quasi) commutator-free Magnus expansions. These methods, however, were initially designed for nonautonomous linear equations. We employ them for the nonlinear Ehrenfest system, by approximating the state value at each time step in the propagation, using an extrapolation from previous time steps. | es_ES |
dc.description.sponsorship | A.C. acknowledges support from the MINECO FIS2017-82426-P grant. S.B. acknowledges MTM2016-77660-P grant (AEI/FEDER, UE). | es_ES |
dc.language | Inglés | es_ES |
dc.publisher | John Wiley & Sons | es_ES |
dc.relation.ispartof | Computational and Mathematical Methods | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | Magnus expansion | es_ES |
dc.subject | Molecular dynamics | es_ES |
dc.subject | Propagators | es_ES |
dc.subject | Quantum-classical systems | es_ES |
dc.subject.classification | MATEMATICA APLICADA | es_ES |
dc.title | Performance of fourth and sixth-order commutator-free Magnus expansion integrators for Ehrenfest dynamics | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1002/cmm4.1100 | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-82426-P/ES/OPTIMIZACION Y MODELOS MICROSCOPICOS DESDE PRIMEROS PRINCIPIOS/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MINECO//MTM2016-77660-P//NUEVOS RETOS EN INTEGRACION NUMERICA: FUNDAMENTOS ALGEBRAICOS, METODOS DE ESCISION, METODOS DE MONTECARLO Y OTRAS APLICACIONES/ | es_ES |
dc.rights.accessRights | Abierto | es_ES |
dc.contributor.affiliation | Universitat Politècnica de València. Departamento de Matemática Aplicada - Departament de Matemàtica Aplicada | es_ES |
dc.description.bibliographicCitation | Gómez Pueyo, A.; Blanes Zamora, S.; Castro, A. (2021). Performance of fourth and sixth-order commutator-free Magnus expansion integrators for Ehrenfest dynamics. Computational and Mathematical Methods. 3:1-12. https://doi.org/10.1002/cmm4.1100 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1002/cmm4.1100 | es_ES |
dc.description.upvformatpinicio | 1 | es_ES |
dc.description.upvformatpfin | 12 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 3 | es_ES |
dc.identifier.eissn | 2577-7408 | es_ES |
dc.relation.pasarela | S\428758 | es_ES |
dc.contributor.funder | Agencia Estatal de Investigación | es_ES |
dc.contributor.funder | European Regional Development Fund | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad | es_ES |