A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach

dc.creatorLain, Luis
dc.creatorTorre, Alicia
dc.creatorAlcoba, Diego Ricardo
dc.creatorOña, Ofelia Beatriz
dc.creatorMassaccesi, Gustavo Ernesto
dc.date.accessioned2018-05-29T18:15:39Z
dc.date.accessioned2018-11-06T11:49:19Z
dc.date.available2018-05-29T18:15:39Z
dc.date.available2018-11-06T11:49:19Z
dc.date.created2018-05-29T18:15:39Z
dc.date.issued2015-07
dc.identifierLain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto; A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach; Springer; Theoretical Chemistry Accounts; 134; 7; 7-2015; 85-85
dc.identifier1432-881X
dc.identifierhttp://hdl.handle.net/11336/46475
dc.identifier1432-2234
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1859862
dc.description.abstractThis work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactnesses of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character.
dc.languageeng
dc.publisherSpringer
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-015-1688-5
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00214-015-1688-5
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectCompactness of wave functions
dc.subjectSeniority number
dc.subjectShannon entropy indices
dc.subjectOptimization of molecular orbital basis sets
dc.titleA study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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