106690 20230519145447.0 doi 10.1088/1367-2630/abf9b3 sideral 124621 ART-2021-124621 eng Alonso, J. L. Universidad de Zaragoza (orcid)0000-0003-0694-155X About the computation of finite temperature ensemble averages of hybrid quantum-classical systems with molecular dynamics 2021 Access copy available to the general public Unrestricted Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative approaches for the computation of equilibrium (canonical) ensemble averages for observables of these hybrid quantum-classical systems through the use of molecular dynamics (MD)-i.e. by performing dynamics in the presence of a thermostat and computing time-averages over the trajectories. Often, in classical or ab initio MD, the temperature of the electrons is ignored and they are assumed to remain at the instantaneous ground state given by each ionic configuration during the evolution. Here, however, we discuss the general case that considers both classical and quantum subsystems at finite temperature canonical equilibrium. Inspired by a recent formal derivation for the canonical ensemble for quantum classical hybrids, we discuss previous approaches found in the literature, and provide some new formulas. info:eu-repo/grantAgreement/ES/DGA-IIU/1408-2018 info:eu-repo/grantAgreement/ES/MINECO/FIS2017-82426-P info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 3.716 2021 PHYSICS, MULTIDISCIPLINARY 33 / 86 = 0.384 2021 Q2 T2 1.371 2021 Physics and Astronomy (miscellaneous) 2021 Q1 6.7 2021 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Bouthelier, C. Universidad de Zaragoza (orcid)0000-0003-1697-5710 Castro, A. Universidad de Zaragoza (orcid)0000-0002-9253-7926 Clemente-Gallardo, J. Universidad de Zaragoza (orcid)0000-0003-4721-7381 Jover-Galtier, J. A. Universidad de Zaragoza (orcid)0000-0001-9868-9368 2005 595 Universidad de Zaragoza Dpto. Matemática Aplicada Área Matemática Aplicada 2004 405 Universidad de Zaragoza Dpto. Física Teórica Área Física Teórica 23 (2021), 063011 [17 pp.] New j. phys. New Journal of Physics 1367-2630 2188513 http://zaguan.unizar.es/record/106690/files/texto_completo.pdf Versión publicada 523847 http://zaguan.unizar.es/record/106690/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:106690 articulos driver 2023-05-18-14:39:41 ARTICLE