Analysis of correlation and ionization from pair distributions in many-electron systems
Departamento de Física Aplicada II, Universidad de Sevilla, 41012, Sevilla, Spain
2 Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, 18071, Granada, Spain
3 Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, 18071, Granada, Spain
4 Berlin Institute for Medical Systems Biology, Max Delbrück Center for Molecular Medicine in the Helmholtz Association, 10115, Berlin, Germany
Accepted: 10 July 2021
Published online: 22 July 2021
Jensen–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 ) and singly-charged ions (). 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 . 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.
© The Author(s) 2021
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