Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/8772866
- author
- Almbladh, Carl-Olof LU and von Barth, Ulf
- organization
- publishing date
- 1985
- 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
- 2016-04-04 14:19:47
- date last changed
- 2021-09-26 03:11:31
@article{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 = {{American Physical Society}}, series = {{Physical Review B}}, title = {{Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues}}, volume = {{31}}, year = {{1985}}, }