000106690 001__ 106690
000106690 005__ 20230519145447.0
000106690 0247_ $$2doi$$a10.1088/1367-2630/abf9b3
000106690 0248_ $$2sideral$$a124621
000106690 037__ $$aART-2021-124621
000106690 041__ $$aeng
000106690 100__ $$0(orcid)0000-0003-0694-155X$$aAlonso, J. L.$$uUniversidad de Zaragoza
000106690 245__ $$aAbout the computation of finite temperature ensemble averages of hybrid quantum-classical systems with molecular dynamics
000106690 260__ $$c2021
000106690 5060_ $$aAccess copy available to the general public$$fUnrestricted
000106690 5203_ $$aMolecular 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.
000106690 536__ $$9info:eu-repo/grantAgreement/ES/DGA-IIU/1408-2018$$9info:eu-repo/grantAgreement/ES/MINECO/FIS2017-82426-P
000106690 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/
000106690 590__ $$a3.716$$b2021
000106690 592__ $$a1.371$$b2021
000106690 594__ $$a6.7$$b2021
000106690 591__ $$aPHYSICS, MULTIDISCIPLINARY$$b33 / 86 = 0.384$$c2021$$dQ2$$eT2
000106690 593__ $$aPhysics and Astronomy (miscellaneous)$$c2021$$dQ1
000106690 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000106690 700__ $$0(orcid)0000-0003-1697-5710$$aBouthelier, C.$$uUniversidad de Zaragoza
000106690 700__ $$0(orcid)0000-0002-9253-7926$$aCastro, A.$$uUniversidad de Zaragoza
000106690 700__ $$0(orcid)0000-0003-4721-7381$$aClemente-Gallardo, J.$$uUniversidad de Zaragoza
000106690 700__ $$0(orcid)0000-0001-9868-9368$$aJover-Galtier, J. A.$$uUniversidad de Zaragoza
000106690 7102_ $$12005$$2595$$aUniversidad de Zaragoza$$bDpto. Matemática Aplicada$$cÁrea Matemática Aplicada
000106690 7102_ $$12004$$2405$$aUniversidad de Zaragoza$$bDpto. Física Teórica$$cÁrea Física Teórica
000106690 773__ $$g23 (2021), 063011 [17 pp.]$$pNew j. phys.$$tNew Journal of Physics$$x1367-2630
000106690 8564_ $$s2188513$$uhttps://zaguan.unizar.es/record/106690/files/texto_completo.pdf$$yVersión publicada
000106690 8564_ $$s523847$$uhttps://zaguan.unizar.es/record/106690/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000106690 909CO $$ooai:zaguan.unizar.es:106690$$particulos$$pdriver
000106690 951__ $$a2023-05-18-14:39:41
000106690 980__ $$aARTICLE