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

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 de...

Ausführliche Beschreibung