Analysis of correlation and ionization from pair distributions in many-electron systems
López Rosa, Sheila
Angulo Ibáñez, Juan Carlos
Martín, A. L.
Antolín Coma, Juan Antonio
This 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.
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.
2021-09-23T07:17:19Z
2021-09-23T07:17:19Z
2021-07-22
info:eu-repo/semantics/article
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]
http://hdl.handle.net/10481/70384
10.1140/epjp/s13360-021-01747-8
eng
http://creativecommons.org/licenses/by/3.0/es/
info:eu-repo/semantics/openAccess
Atribución 3.0 España
Springer