Article
Analysis of correlation and ionization from pair distributions in many-electron systems
Author/s | López Rosa, Sheila
Angulo Ibáñez, Juan Carlos Martín, A. L. Antolín Coma, Juan |
Department | Universidad de Sevilla. Departamento de Física Aplicada II |
Publication Date | 2021-07-22 |
Deposit Date | 2022-07-19 |
Published in |
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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 ... 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. |
Funding agencies | Ministerio de Economia, Industria y Competitividad (MINECO). España European Commission (EC). Fondo Europeo de Desarrollo Regional (FEDER) Junta de Andalucía |
Project ID. | FIS2014-59311-P
FQM-020 FQM-239 |
Citation | López Rosa, S., Angulo Ibáñez, J.C., Martín, A.L. y Antolín Coma, J. (2021). Analysis of correlation and ionization from pair distributions in many-electron systems. The European Physical Journal Plus, 136 (7(763)) |
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