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Performance of fourth and sixth-order commutator-free Magnus expansion integrators for Ehrenfest dynamics

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Performance of fourth and sixth-order commutator-free Magnus expansion integrators for Ehrenfest dynamics

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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


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