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Accuracy of the Hartree-Fock and Local Density Approximations for Electron Densities: A study for Light Atoms

Almbladh, Carl-Olof LU ; Ekenberg, Ulf and Perdoza, Antonio Carlos (1983) In Physica Scripta 28(3). p.193-389
Abstract
We compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state... (More)
We compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physica Scripta
volume
28
issue
3
pages
193 - 389
publisher
Institute of Physics Publishing Ltd.
external identifiers
  • Scopus:0009160872
ISSN
0031-8949
language
English
LU publication?
yes
id
a5ae1e6d-a8c6-4b59-a75e-e4831dd6f2d0 (old id 8772580)
date added to LUP
2016-02-27 01:12:54
date last changed
2016-10-13 04:54:42
@misc{a5ae1e6d-a8c6-4b59-a75e-e4831dd6f2d0,
  abstract     = {We compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential.},
  author       = {Almbladh, Carl-Olof and Ekenberg, Ulf and Perdoza, Antonio Carlos},
  issn         = {0031-8949},
  language     = {eng},
  number       = {3},
  pages        = {193--389},
  publisher    = {ARRAY(0x8c42380)},
  series       = {Physica Scripta},
  title        = {Accuracy of the Hartree-Fock and Local Density Approximations for Electron Densities: A study for Light Atoms},
  volume       = {28},
  year         = {1983},
}