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Total atomic binding energy via the density functional theory
Author(s) -
Csavinszky P.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280850
Subject(s) - binding energy , wave function , physics , atom (system on chip) , atomic physics , hydrogen atom , density functional theory , hartree–fock method , electron , dirac (video compression format) , electron density , thomas–fermi model , fermi–dirac statistics , quantum mechanics , quantum electrodynamics , computer science , group (periodic table) , embedded system , neutrino
Following a suggestion by Lieb, the (original) Weizsäcker inhomogeneity term is introduced into the Thomas‐Fermi‐Dirac energy‐density functional by a correction factor of 1/5.376. Choosing the Ne atom as an example, and constructing the electron (number) density of this atom from hydrogen‐like one‐electron wavefunctions containing three variational parameters, the energy‐density functional has been minimized. The resulting total binding energy (−128.463 a.u.) is in very good agreement with the near Hartree‐Fock value (−128.574 a.u.). For comparison, calculations have also been carried out with the Thomas‐Fermi‐Dirac energy‐density functional augmented by the (original) Weizsäcker term multiplied by a correction factor of 1/9 that has been argued for by Kirzhnits and Kompaneets and Pavlovskil. The resulting total binding energy (−137.375 a.u.) is not in good agreement with the near HF value (−128.547 a.u.) though it still represents an agreement over the value (−153.225 a.u.) obtained without the inhomogeneity correction. It has been found that the radial electron (number) density computed with the factor advanced by Lieb (1/5.376) is in better agreement with the Hartree‐Fock (double zeta) radial electron (number) density than the one computed with the factor advanced by Kirzhnits and Kompaneets and Pavlovskil (1/9).