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dc.contributor.authorAlonso, J. L.
dc.contributor.authorBruscolini, P.
dc.contributor.authorCastro, Alberto
dc.contributor.authorClemente-Gallardo, Jesús
dc.contributor.authorCuchí Oterino, J. C.
dc.contributor.authorJover-Galtier, J. A.
dc.date.accessioned2020-11-12T07:38:05Z
dc.date.available2020-11-12T07:38:05Z
dc.date.issued2018-06-26
dc.identifier.issn1549-9618
dc.identifier.urihttp://hdl.handle.net/10459.1/69844
dc.description.abstractIn previous works, we introduced a geometric route to define our Ehrenfest statistical dynamics (ESD) and we proved that, for a simple toy model, the resulting ESD does not preserve purity. We now take a step further: we investigate decoherence and pointer basis in the ESD model by considering some uncertainty in the degrees of freedom of a simple but realistic molecular model, consisting of two classical cores and one quantum electron. The Ehrenfest model is sometimes discarded as a valid approximation to nonadiabatic coupled quantum-classical dynamics because it does not describe the decoherence in the quantum subsystem. However, any rigorous statistical analysis of the Ehrenfest dynamics, such as the described ESD formalism, proves that decoherence exists. In this article, decoherence in ESD is studied by measuring the change in the quantum subsystem purity and by analyzing the appearance of the pointer basis to which the system decoheres, which for our example is composed of the eigenstates of the electronic Hamiltonian.ca_ES
dc.description.sponsorshipWe have received support by Research Grants E24/1 and E24/3 (DGA, Spain), MINECO MTM2015-64166-C2-1-P and FIS2017-82426-P, and MICINN FIS2013-46159-C3-2-P and FIS2014-55867-P. Support from Scholarships B100/13 (DGA) and FPU13/01587 (MECD) for J.A.J.-G. is also acknowledged.ca_ES
dc.language.isoengca_ES
dc.publisherAmerican Chemical Societyca_ES
dc.relationMINECO/PN2013-2016/MTM2015-64166-C2-1-Pca_ES
dc.relationMINECO/PN2017-2020/FIS2017-82426-Pca_ES
dc.relationMINECO/PN2013-2016/FIS2013-46159-C3-2-Pca_ES
dc.relationMINECO/PN2013-2016/FIS2014-55867-Pca_ES
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1021/acs.jctc.8b00511ca_ES
dc.relation.ispartofJournal of Chemical Theory and Computation, 2018, vol. 14, núm. 8, p. 3975-3985ca_ES
dc.rights(c) American Chemical Society, 2018ca_ES
dc.subjectMolecular modelingca_ES
dc.subjectMathematical methodsca_ES
dc.subjectHamiltoniansca_ES
dc.subjectOligomersca_ES
dc.subjectMoleculesca_ES
dc.titleEhrenfest Statistical Dynamics in Chemistry: Study of Decoherence Effectsca_ES
dc.typeinfo:eu-repo/semantics/articleca_ES
dc.identifier.idgrec027412
dc.type.versioninfo:eu-repo/semantics/acceptedVersionca_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessca_ES
dc.identifier.doihttps://doi.org/10.1021/acs.jctc.8b00511


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