71197 20200217133051.0 doi 10.1021/acs.jctc.8b00511 sideral 106773 ART-2018-106773 eng (orcid)0000-0003-0694-155X Alonso, J.L. Universidad de Zaragoza Ehrenfest Statistical Dynamics in Chemistry: Study of Decoherence Effects 2018 Access copy available to the general public Unrestricted In 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. info:eu-repo/grantAgreement/ES/DGA/B100-13 info:eu-repo/grantAgreement/ES/DGA/E24-3 info:eu-repo/grantAgreement/ES/MEC/FPU13-01587 info:eu-repo/grantAgreement/ES/MINECO/FIS2013-46159-C3-2-P info:eu-repo/grantAgreement/ES/MINECO/FIS2014-55867-P info:eu-repo/grantAgreement/ES/MINECO/MTM2015-64166-C2-1-P info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 5.313 2018 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 6 / 36 = 0.167 2018 Q1 T1 CHEMISTRY, PHYSICAL 33 / 148 = 0.223 2018 Q1 T1 2.236 2018 Physical and Theoretical Chemistry 2018 Q1 Computer Science Applications 2018 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion (orcid)0000-0002-5833-8798 Bruscolini, P Universidad de Zaragoza (orcid)0000-0002-9253-7926 Castro, A Universidad de Zaragoza (orcid)0000-0003-4721-7381 Clemente-Gallardo, J. Universidad de Zaragoza Cuchí, J. C. (orcid)0000-0001-9868-9368 Jover-Galtier, J.A. Universidad de Zaragoza 2004 405 Universidad de Zaragoza Dpto. Física Teórica Área Física Teórica 14, 8 (2018), 3975–3985 J. Chem. Theory Comput. Journal of Chemical Theory and Computation 1549-9618 1315704 http://zaguan.unizar.es/record/71197/files/texto_completo.pdf Postprint 74059 http://zaguan.unizar.es/record/71197/files/texto_completo.jpg?subformat=icon icon Postprint oai:zaguan.unizar.es:71197 articulos driver 2020-02-17-12:42:49 ARTICLE