In this work, we compute Shannon entropy, defined in terms of electron density, for three series of atomic ions including the region of nuclear charges close to the limit at which the ionization potential goes to zero.We use both Hartree-Fock (HF) and quantum Monte Carlo (QMC) densities and we observe a sharp positive deviation ofQMCentropy with respect to theHF corresponding value in approaching the limit.We discuss this behaviour taking into account Coulomb correlation, which plays an important role in the weak binding regime.
Shannon entropy and correlation energy for electrons in atoms
Amovilli, C.
;Floris, F. M.
2018-01-01
Abstract
In this work, we compute Shannon entropy, defined in terms of electron density, for three series of atomic ions including the region of nuclear charges close to the limit at which the ionization potential goes to zero.We use both Hartree-Fock (HF) and quantum Monte Carlo (QMC) densities and we observe a sharp positive deviation ofQMCentropy with respect to theHF corresponding value in approaching the limit.We discuss this behaviour taking into account Coulomb correlation, which plays an important role in the weak binding regime.File in questo prodotto:
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