Explicit local exchange-correlation potentials
(1971) In Journal of Physics C: Solid State Physics 4(14). p.2064-2083- Abstract
- The possibilities of the Hohenberg-Kohn-Sham local density theory are explored in view of recent advances in the theory of the interacting electron gas. The authors discuss and provide numerical data for the effective exchange-correlation potentials μxc for ground state problems and Vxc for excitation spectra. The potential μxc(r) is written as a factor β(ρ(r)), which depends on the local density ρ(r), times the Kohn-Sham-Gaspar potential μx=-e2kF/π. The factor β, which is represented by a simple analytical formula, varies between 1 for very high densities and about 1.5 for very low densities, where μxc thus approaches the Slater approximation. The potential Vxc is given in the form of a table. The explicit predictions of the approximate... (More)
- The possibilities of the Hohenberg-Kohn-Sham local density theory are explored in view of recent advances in the theory of the interacting electron gas. The authors discuss and provide numerical data for the effective exchange-correlation potentials μxc for ground state problems and Vxc for excitation spectra. The potential μxc(r) is written as a factor β(ρ(r)), which depends on the local density ρ(r), times the Kohn-Sham-Gaspar potential μx=-e2kF/π. The factor β, which is represented by a simple analytical formula, varies between 1 for very high densities and about 1.5 for very low densities, where μxc thus approaches the Slater approximation. The potential Vxc is given in the form of a table. The explicit predictions of the approximate theories are mapped in their linearized versions. The theory is also developed for the case when the ion cores are treated separately, and the local density approximation is applied only to the valence electrons. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/8777271
- author
- Hedin, Lars LU and Lundqvist, Bengt I.
- organization
- publishing date
- 1971
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Physics C: Solid State Physics
- volume
- 4
- issue
- 14
- pages
- 2064 - 2083
- publisher
- IOP Publishing
- external identifiers
-
- scopus:0348120415
- ISSN
- 0022-3719
- language
- English
- LU publication?
- yes
- id
- 5372dec7-0d6c-403f-b07f-a5b041605a3d (old id 8777271)
- date added to LUP
- 2016-04-04 13:50:11
- date last changed
- 2021-10-10 03:01:21
@article{5372dec7-0d6c-403f-b07f-a5b041605a3d,
abstract = {{The possibilities of the Hohenberg-Kohn-Sham local density theory are explored in view of recent advances in the theory of the interacting electron gas. The authors discuss and provide numerical data for the effective exchange-correlation potentials μxc for ground state problems and Vxc for excitation spectra. The potential μxc(r) is written as a factor β(ρ(r)), which depends on the local density ρ(r), times the Kohn-Sham-Gaspar potential μx=-e2kF/π. The factor β, which is represented by a simple analytical formula, varies between 1 for very high densities and about 1.5 for very low densities, where μxc thus approaches the Slater approximation. The potential Vxc is given in the form of a table. The explicit predictions of the approximate theories are mapped in their linearized versions. The theory is also developed for the case when the ion cores are treated separately, and the local density approximation is applied only to the valence electrons.}},
author = {{Hedin, Lars and Lundqvist, Bengt I.}},
issn = {{0022-3719}},
language = {{eng}},
number = {{14}},
pages = {{2064--2083}},
publisher = {{IOP Publishing}},
series = {{Journal of Physics C: Solid State Physics}},
title = {{Explicit local exchange-correlation potentials}},
volume = {{4}},
year = {{1971}},
}