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A semiclassical density functional evaluation of the smoothly varying part of the Hartree–Fock binding energy in atoms
Author(s) -
Delchev Ya. I.,
Pavlov R. L.,
Pavlova A.,
Marinova L. P.,
Maruani Jean
Publication year - 1994
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.560520610
Subject(s) - semiclassical physics , binding energy , hartree–fock method , kinetic energy , density functional theory , chemistry , atomic physics , energy functional , xenon , shell (structure) , helium , energy (signal processing) , physics , molecular physics , computational chemistry , quantum mechanics , materials science , quantum , composite material
A semiclassical density functional approach is used to evaluate the smooth part of the variation of the Hartree–Fock ( HF ) binding energy in atoms, from helium through xenon. The energy density functional is chosen with an improved form for the kinetic energy functional ( KEF ). The variation of the HF binding energy is split into smooth and oscillating (shell‐structure) parts, in accordance with Strutinskyøs self‐consistent averaging procedure, which is equivalent to a semiclassical ħ‐expansion of the KEF . This enables a well‐grounded evaluation of the oscillating part of the HF binding energy, which displays a quasi‐periodic behavior expressing clearly the shell structure of atoms. © 1994 John Wiley & Sons, Inc.