@misc{10481/70384,
year = {2021},
month = {7},
url = {http://hdl.handle.net/10481/70384},
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.},
organization = {Spanish MINECO (FEDER) FIS2014-59311-P},
publisher = {Springer},
title = {Analysis of correlation and ionization from pair distributions in many-electron systems},
doi = {10.1140/epjp/s13360-021-01747-8},
author = {López Rosa, Sheila and Angulo Ibáñez, Juan Carlos and Martín, A. L. and Antolín Coma, Juan Antonio},
}