Analysis of correlation and ionization from pair distributions in many-electron systems
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López-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]
PatrocinadorSpanish MINECO (FEDER) FIS2014-59311-P
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 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.