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dc.contributor.authorAlmarza, Noé G.-
dc.contributor.authorLomba, Enrique-
dc.contributor.authorMolina, Daniel-
dc.date.accessioned2010-08-03T10:42:42Z-
dc.date.available2010-08-03T10:42:42Z-
dc.date.issued2004-08-13-
dc.identifier.citationPhys. Rev. E 70, 021203 (2004)en_US
dc.identifier.urihttp://hdl.handle.net/10261/26773-
dc.description.abstractIn this work we present an efficient procedure to evaluate effective pair potentials, compatible with “experimental” structure factors, using a Monte Carlo simulation scheme. The procedure does not require the use of inverse Fourier transforms and is robust and rapidly convergent. As a test case the structure factor of liquid Selenium obtained from a Tight-Binding Molecular Dynamics simulation is inverted to obtain an effective pair potential and, as a by-product, the pair distribution function. The inversion procedure yields a pair structure in perfect agreement with the original molecular dynamics calculations and the analysis of the triplet structure and the dynamics also illustrates the limitations of the use of pair potentials in the description of liquids with strongly directional bonding, such as the covalent liquid Selenium. © 2004 The American Physical Societyen_US
dc.description.sponsorshipDirección General de Investigación Científica under Grants No. MAT2002-04540-C05-C03/05 (N.G.A.) and No. BFM2001- 1017-C03-01 (E.L.).en_US
dc.format.extent58244 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoengen_US
dc.publisherAmerican Physical Societyen_US
dc.rightsopenAccessen_US
dc.subjectmonte carloen_US
dc.subjectinverse problemsen_US
dc.subjectsimulationen_US
dc.titleDetermination of effective pair interactions from the structure factoren_US
dc.typeartículoen_US
dc.identifier.doi10.1103/PhysRevE.70.021203-
dc.description.peerreviewedPeer revieweden_US
dc.relation.publisherversionhttp://link.aps.org/doi/10.1103/PhysRevE.70.021203en_US
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