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Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues

Almbladh, Carl-Olof LU and von Barth, Ulf (1985) In Physical Review B 31(6). p.3231-3244
Abstract
We derive asymptotically exact results for the charge and spin densities far away from finite systems (atoms and molecules) and far outside solid surfaces. These results are then used to obtain the correct asymptotic form of the exchange-correlation potential of density-functional (DF) theory and to prove that, for all systems, the eigenvalue of the uppermost occupied DF orbital equals the exact ionization potential. For spin-polarized finite systems we show that the uppermost DF eigenvalue in each spin channel is also given by exact excitation energies.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B
volume
31
issue
6
pages
3231 - 3244
publisher
American Physical Society
external identifiers
  • Scopus:0000724274
ISSN
1550-235X
language
English
LU publication?
yes
id
85fe1575-264c-425b-9120-edf2b9c8b76b (old id 8772866)
date added to LUP
2016-02-27 01:07:43
date last changed
2016-04-16 12:23:57
@misc{85fe1575-264c-425b-9120-edf2b9c8b76b,
  abstract     = {We derive asymptotically exact results for the charge and spin densities far away from finite systems (atoms and molecules) and far outside solid surfaces. These results are then used to obtain the correct asymptotic form of the exchange-correlation potential of density-functional (DF) theory and to prove that, for all systems, the eigenvalue of the uppermost occupied DF orbital equals the exact ionization potential. For spin-polarized finite systems we show that the uppermost DF eigenvalue in each spin channel is also given by exact excitation energies.},
  author       = {Almbladh, Carl-Olof and von Barth, Ulf},
  issn         = {1550-235X},
  language     = {eng},
  number       = {6},
  pages        = {3231--3244},
  publisher    = {ARRAY(0x8f9cc60)},
  series       = {Physical Review B},
  title        = {Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues},
  volume       = {31},
  year         = {1985},
}