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Density-Functional exchange-correlation potential and orbital eigenvalues for the Ne-atom

Svendsen, Per-Sverre LU (1997) In Physica Scripta 55(4). p.459-463
Abstract
Using a numerical fitting scheme we construct the exact Density-Functional (DF) effective potential, corresponding wave-functions and orbital eigenvalues from an accurate correlated reference density for the neon atom. Our results compare well with those obtained later using a number of different methods, thus demonstrating the utility of the original and relatively simple fitting scheme. The exact DF quantities are then used to test the quality of different improvements (Langreth, Perdew, Mehl, Wang) of the local density approximation (LDA) to DF theory. The tested schemes are seen to considerably reduce the error in the LDA exchange-correlation energy. The density profile is also somewhat improved (particularly close to the core), while... (More)
Using a numerical fitting scheme we construct the exact Density-Functional (DF) effective potential, corresponding wave-functions and orbital eigenvalues from an accurate correlated reference density for the neon atom. Our results compare well with those obtained later using a number of different methods, thus demonstrating the utility of the original and relatively simple fitting scheme. The exact DF quantities are then used to test the quality of different improvements (Langreth, Perdew, Mehl, Wang) of the local density approximation (LDA) to DF theory. The tested schemes are seen to considerably reduce the error in the LDA exchange-correlation energy. The density profile is also somewhat improved (particularly close to the core), while the effective potential is only marginally closer to its true DF counterpart. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physica Scripta
volume
55
issue
4
pages
459 - 463
publisher
Institute of Physics Publishing Ltd.
external identifiers
  • scopus:6944250278
ISSN
0031-8949
DOI
10.1088/0031-8949/55/4/014
language
English
LU publication?
yes
id
9a14b2b4-d001-4562-8e73-6837c4f2e266 (old id 31364)
date added to LUP
2007-06-19 14:34:59
date last changed
2017-01-01 05:09:52
@article{9a14b2b4-d001-4562-8e73-6837c4f2e266,
  abstract     = {Using a numerical fitting scheme we construct the exact Density-Functional (DF) effective potential, corresponding wave-functions and orbital eigenvalues from an accurate correlated reference density for the neon atom. Our results compare well with those obtained later using a number of different methods, thus demonstrating the utility of the original and relatively simple fitting scheme. The exact DF quantities are then used to test the quality of different improvements (Langreth, Perdew, Mehl, Wang) of the local density approximation (LDA) to DF theory. The tested schemes are seen to considerably reduce the error in the LDA exchange-correlation energy. The density profile is also somewhat improved (particularly close to the core), while the effective potential is only marginally closer to its true DF counterpart.},
  author       = {Svendsen, Per-Sverre},
  issn         = {0031-8949},
  language     = {eng},
  number       = {4},
  pages        = {459--463},
  publisher    = {Institute of Physics Publishing Ltd.},
  series       = {Physica Scripta},
  title        = {Density-Functional exchange-correlation potential and orbital eigenvalues for the Ne-atom},
  url          = {http://dx.doi.org/10.1088/0031-8949/55/4/014},
  volume       = {55},
  year         = {1997},
}