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Path integral Monte Carlo simulations for rigid rotors and their application to water

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dc.contributor.authorNoya, Eva G.
dc.contributor.authorSesé, Luis M.
dc.contributor.authorRamírez, Rafael
dc.contributor.authorMcBride, Carl
dc.contributor.authorConde, M. M.
dc.contributor.authorVega, Carlos
dc.date.accessioned2024-05-21T12:52:47Z
dc.date.available2024-05-21T12:52:47Z
dc.date.issued2010-09-23
dc.description.abstractIn this work the path integral formulation for rigid rotors, proposed by M¨user and Berne [Phys. Rev. Lett. 77, 2638 (1996)], is described in detail. It is shown how this formulation can be used to perform Monte Carlo simulations of water. Our numerical results show that whereas some properties of water can be accurately reproduced using classical simulations with an empirical potential which, implicitly, includes quantum effects, other properties can only be described quantitatively when quantum effects are explicitly incorporated. In particular, quantum effects are extremely relevant when it comes to describing the equation of state of the ice phases at low temperatures, the structure of the ices at low temperatures, and the heat capacity of both liquid water and the ice phases. They also play a minor role in the relative stability of the ice phases.es
dc.description.versionversión publicada
dc.identifier.urihttps://hdl.handle.net/20.500.14468/19322
dc.language.isoen
dc.publisherTaylor and Francis
dc.relation.centerFacultad de Ciencias
dc.relation.departmentCiencias y Técnicas Fisicoquímicas
dc.rightsAtribución-NoComercial-SinDerivadas 4.0 Internacional
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0
dc.titlePath integral Monte Carlo simulations for rigid rotors and their application to wateres
dc.typeartículoes
dc.typejournal articleen
dspace.entity.typePublication
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