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Analysis of correlation and ionization from pair distributions in many-electron systems

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Item Type:Article
Title:Analysis of correlation and ionization from pair distributions in many-electron systems
Creators Name:López-Rosa, S. and Angulo, J. C. and Martín, A. L. and Antolín, J.
Abstract: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.
Source:European Physical Journal Plus
Page Range:763
Date:22 July 2021
Official Publication:https://doi.org/10.1140/epjp/s13360-021-01747-8

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