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dc.contributor.authorLópez Rosa, Sheila
dc.contributor.authorAngulo Ibáñez, Juan Carlos 
dc.contributor.authorMartín, A. L.
dc.contributor.authorAntolín Coma, Juan Antonio
dc.date.accessioned2021-09-23T07:17:19Z
dc.date.available2021-09-23T07:17:19Z
dc.date.issued2021-07-22
dc.identifier.citationLópez-Rosa, S... [et al.]. Analysis of correlation and ionization from pair distributions in many-electron systems. Eur. Phys. J. Plus 136, 763 (2021). [https://doi.org/10.1140/epjp/s13360-021-01747-8]es_ES
dc.identifier.urihttp://hdl.handle.net/10481/70384
dc.descriptionThis work was supported in part by the Spanish MINECO project FIS2014-59311-P (cofinanced by FEDER). A.L.M., J.C.A. and J.A. belong to the Andalusian research group FQM-020, and S.L.R. to FQM-239.es_ES
dc.description.abstractJensen–Shannon divergence is used to quantify the discrepancy between the Hartree–Fock pair density and the product of its marginals for different N-electron systems, enclosing neutral atoms (with nuclear charge Z = N) and singly-charged ions (N = Z ±1). This divergence measure is applied to determine the interelectronic correlation in atomic systems. A thorough study was carried out, by considering (i) both position and momentum conjugated spaces, and (ii) systems with a nuclear charge as far as Z = 103. The correlation among electrons was measured by comparing, for an arbitrary system, the double-variable electron-pair density with the product of the respective one-particle densities. A detailed analysis throughout the Periodic Table highlights the relevance not only of weightiness for the systems considered, but also of their shell structure. Besides, comparative computations between two-electron densities of different atomic systems (neutrals, cations, anions) quantify their dissimilarities, patently governed by shell-filling patterns throughout the Periodic Table.es_ES
dc.description.sponsorshipSpanish MINECO (FEDER) FIS2014-59311-Pes_ES
dc.language.isoenges_ES
dc.publisherSpringeres_ES
dc.rightsAtribución 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.titleAnalysis of correlation and ionization from pair distributions in many-electron systemses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses_ES
dc.identifier.doi10.1140/epjp/s13360-021-01747-8
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones_ES


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Atribución 3.0 España
Except where otherwise noted, this item's license is described as Atribución 3.0 España