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Exponential propagators for the Schrödinger equation with a time-dependent potential

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Exponential propagators for the Schrödinger equation with a time-dependent potential

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dc.contributor.author Bader, Philipp es_ES
dc.contributor.author Kopylov, Nikita es_ES
dc.contributor.author Blanes Zamora, Sergio es_ES
dc.date.accessioned 2019-05-11T20:04:07Z
dc.date.available 2019-05-11T20:04:07Z
dc.date.issued 2018 es_ES
dc.identifier.issn 0021-9606 es_ES
dc.identifier.uri http://hdl.handle.net/10251/120355
dc.description.abstract [EN] We consider the numerical integration of the Schrodinger equation with a time-dependent Hamiltonian given as the sum of the kinetic energy and a time-dependent potential. Commutator-free (CF) propagators are exponential propagators that have shown to be highly efficient for general time-dependent Hamiltonians. We propose new CF propagators that are tailored for Hamiltonians of the said structure, showing a considerably improved performance. We obtain new fourth-and sixth-order CF propagators as well as a novel sixth-order propagator that incorporates a double commutator that only depends on coordinates, so this term can be considered as cost-free. The algorithms require the computation of the action of exponentials on a vector similar to the well-known exponential midpoint propagator, and this is carried out using the Lanczos method. We illustrate the performance of the new methods on several numerical examples. Published by AIP Publishing. es_ES
dc.description.sponsorship We wish to acknowledge Fernando Casas for his help in the construction of the methods Upsilon<INF>3</INF><SUP>[6]</SUP>. The authors acknowledge Ministerio de Economia y Competitividad (Spain) for financial support through Project No. MTM2016-77660-P (AEI/FEDER, UE). Additionally, Kopylov has been partly supported by Grant No. GRISOLIA/2015/A/137 from the Generalitat Valenciana. es_ES
dc.language Inglés es_ES
dc.publisher American Institute of Physics es_ES
dc.relation MINECO/MTM2016-77660-P
dc.relation GV/GRISOLIA/2015/A/137
dc.relation.ispartof The Journal of Chemical Physics es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject.classification MATEMATICA APLICADA es_ES
dc.title Exponential propagators for the Schrödinger equation with a time-dependent potential es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1063/1.5036838 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 Bader, P.; Kopylov, N.; Blanes Zamora, S. (2018). Exponential propagators for the Schrödinger equation with a time-dependent potential. The Journal of Chemical Physics. 149(24):1-7. https://doi.org/10.1063/1.5036838 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://doi.org/10.1063/1.5036838 es_ES
dc.description.upvformatpinicio 1 es_ES
dc.description.upvformatpfin 7 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 149 es_ES
dc.description.issue 24 es_ES
dc.identifier.pmid 29960306
dc.relation.pasarela S\363735 es_ES
dc.contributor.funder Ministerio de Economía y Competitividad
dc.contributor.funder Generalitat Valenciana


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