Explicit local exchangecorrelation potentials
(1971) In Journal of Physics C: Solid State Physics 4(14). p.20642083 Abstract
 The possibilities of the HohenbergKohnSham 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 exchangecorrelation 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 KohnShamGaspar 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 HohenbergKohnSham 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 exchangecorrelation 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 KohnShamGaspar 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:
http://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
 Institute of Physics
 external identifiers

 Scopus:0348120415
 ISSN
 00223719
 language
 English
 LU publication?
 yes
 id
 5372dec70d6c403fb07fa5b041605a3d (old id 8777271)
 date added to LUP
 20160304 09:10:37
 date last changed
 20170226 04:35:09
@article{5372dec70d6c403fb07fa5b041605a3d, abstract = {The possibilities of the HohenbergKohnSham 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 exchangecorrelation 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 KohnShamGaspar 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 = {00223719}, language = {eng}, number = {14}, pages = {20642083}, publisher = {Institute of Physics}, series = {Journal of Physics C: Solid State Physics}, title = {Explicit local exchangecorrelation potentials}, volume = {4}, year = {1971}, }