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Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms

Almbladh, Carl-Olof LU and Pedroza, Antonio Carlos (1984) In Physical Review A 29(5). p.2322-2330
Abstract
Using accurate correlated wave functions calculated earlier by Bunge and by Larsson, we have constructed the Hohenberg-Kohn-Sham density functionals and exchange-correlation (ground-state) potentials and have obtained orbital energy eigenvalues for a number of light atoms by in principle exact numerical algorithms. While the uppermost occupied density-functional eigenvalue always gives an exact excitation energy as has been shown earlier, we find that eigenvalues for deeper shells lie above the corresponding excitation energy. We have compared our essentially exact density-functional (DF) results with those obtained in the local-density (LD) approximation. We find that the LD theory approximates the exchange-correlation energy rather well,... (More)
Using accurate correlated wave functions calculated earlier by Bunge and by Larsson, we have constructed the Hohenberg-Kohn-Sham density functionals and exchange-correlation (ground-state) potentials and have obtained orbital energy eigenvalues for a number of light atoms by in principle exact numerical algorithms. While the uppermost occupied density-functional eigenvalue always gives an exact excitation energy as has been shown earlier, we find that eigenvalues for deeper shells lie above the corresponding excitation energy. We have compared our essentially exact density-functional (DF) results with those obtained in the local-density (LD) approximation. We find that the LD theory approximates the exchange-correlation energy rather well, but that it gives larger errors in the exchange-correlation potential and in the DF orbital eigenvalues. In all cases we have found that the LD error in the orbital eigenvalue is larger than the difference between the true DF eigenvalue and the corresponding exact excitation energy. Possible implications of these results for solid-state work are briefly discussed. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review A
volume
29
issue
5
pages
2322 - 2330
publisher
American Physical Society
external identifiers
  • Scopus:0001754877
language
English
LU publication?
yes
id
4c9e51b1-336a-41ae-bd3d-ae4f71d07c2e (old id 8772667)
date added to LUP
2016-02-27 01:10:28
date last changed
2016-11-15 15:09:45
@misc{4c9e51b1-336a-41ae-bd3d-ae4f71d07c2e,
  abstract     = {Using accurate correlated wave functions calculated earlier by Bunge and by Larsson, we have constructed the Hohenberg-Kohn-Sham density functionals and exchange-correlation (ground-state) potentials and have obtained orbital energy eigenvalues for a number of light atoms by in principle exact numerical algorithms. While the uppermost occupied density-functional eigenvalue always gives an exact excitation energy as has been shown earlier, we find that eigenvalues for deeper shells lie above the corresponding excitation energy. We have compared our essentially exact density-functional (DF) results with those obtained in the local-density (LD) approximation. We find that the LD theory approximates the exchange-correlation energy rather well, but that it gives larger errors in the exchange-correlation potential and in the DF orbital eigenvalues. In all cases we have found that the LD error in the orbital eigenvalue is larger than the difference between the true DF eigenvalue and the corresponding exact excitation energy. Possible implications of these results for solid-state work are briefly discussed.},
  author       = {Almbladh, Carl-Olof and Pedroza, Antonio Carlos},
  language     = {eng},
  number       = {5},
  pages        = {2322--2330},
  publisher    = {ARRAY(0x8f04ad8)},
  series       = {Physical Review A},
  title        = {Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms},
  volume       = {29},
  year         = {1984},
}