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A new algorithm for Reverse Monte Carlo simulations

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dc.contributor.authorda Silva, FLB
dc.contributor.authorSvensson, B.
dc.contributor.authorAkesson, T.
dc.contributor.authorJonsson, B.
dc.contributor.institutionUniv Lund
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-20T13:26:48Z
dc.date.available2014-05-20T13:26:48Z
dc.date.issued1998-08-15
dc.description.abstractWe present a new algorithm for Reverse Monte Carlo (RMC) simulations of liquids. During the simulations, we calculate energy, excess chemical potentials, bond-angle distributions and three-body correlations. This allows us to test the quality and physical meaning of RMC-generated results and its limitations. It also indicates the possibility to explore orientational correlations from simple scattering experiments. The new technique has been applied to bulk hard-sphere and Lennard-Jones systems and compared to standard Metropolis Monte Carlo results. (C) 1998 American Institute of Physics.en
dc.description.affiliationUniv Lund, Ctr Chem, S-22100 Lund, Sweden
dc.description.affiliationUNESP, Fac Ciências, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUNESP, Fac Ciências, Dept Quim, BR-17033360 Bauru, SP, Brazil
dc.format.extent2624-2629
dc.identifierhttp://dx.doi.org/10.1063/1.476861
dc.identifier.citationJournal of Chemical Physics. Woodbury: Amer Inst Physics, v. 109, n. 7, p. 2624-2629, 1998.
dc.identifier.dimensionspub.1058064129
dc.identifier.doi10.1063/1.476861
dc.identifier.fileWOS000075271100007.pdf
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.orcid0000-0002-8767-0589
dc.identifier.orcid0000-0003-2526-2085
dc.identifier.urihttp://hdl.handle.net/11449/8700
dc.identifier.wosWOS:000075271100007
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP)
dc.publisherAIP Publishing
dc.relation.ispartofJournal of Chemical Physics
dc.relation.ispartofjcr2.843
dc.relation.ispartofsjr1,252
dc.rights.accessRightsAcesso abertopt
dc.sourceWeb of Science
dc.sourceDimensions
dc.titleA new algorithm for Reverse Monte Carlo simulationsen
dc.typeArtigopt
dcterms.licensehttp://publishing.aip.org/authors/web-posting-guidelines
dcterms.rightsHolderAmer Inst Physics
dspace.entity.typePublication
relation.isDepartmentOfPublication07a200d2-8576-430b-966f-858ac732e282
relation.isDepartmentOfPublication.latestForDiscovery07a200d2-8576-430b-966f-858ac732e282
relation.isOrgUnitOfPublicationaef1f5df-a00f-45f4-b366-6926b097829b
relation.isOrgUnitOfPublication.latestForDiscoveryaef1f5df-a00f-45f4-b366-6926b097829b
unesp.author.orcid0000-0003-2526-2085[1]
unesp.campusUniversidade Estadual Paulista (UNESP), Faculdade de Ciências, Baurupt
unesp.departmentQuímica - FCpt

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