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Linear density response function within the time-dependent exact-exchange approximation

Hellgren, Maria LU and von Barth, Ulf LU (2008) In Physical Review B (Condensed Matter and Materials Physics) 78(11).
Abstract
We have calculated the frequency-dependent exact-exchange (EXX) kernel of time-dependent (TD) density-functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the linear density response function and obtained static polarizabilites, van der Waals coefficients, and correlation energies for all spherical spin-compensated atoms up to argon. Some discrete excitation energies have also been calculated for Be and Ne. As might be expected, the results of the TDEXX approximation are close to those of TD Hartree-Fock theory. In addition, correlation energies obtained by integrating over the strength of the Coulomb interaction turn out to be highly accurate.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
78
issue
11
publisher
American Physical Society
external identifiers
  • wos:000259690800034
  • scopus:51649221491
ISSN
1098-0121
DOI
10.1103/PhysRevB.78.115107
language
English
LU publication?
yes
id
6ef5479d-17af-4abe-aad8-bf63a34608c2 (old id 1285987)
date added to LUP
2009-02-04 10:23:39
date last changed
2017-08-13 04:10:03
@article{6ef5479d-17af-4abe-aad8-bf63a34608c2,
  abstract     = {We have calculated the frequency-dependent exact-exchange (EXX) kernel of time-dependent (TD) density-functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the linear density response function and obtained static polarizabilites, van der Waals coefficients, and correlation energies for all spherical spin-compensated atoms up to argon. Some discrete excitation energies have also been calculated for Be and Ne. As might be expected, the results of the TDEXX approximation are close to those of TD Hartree-Fock theory. In addition, correlation energies obtained by integrating over the strength of the Coulomb interaction turn out to be highly accurate.},
  author       = {Hellgren, Maria and von Barth, Ulf},
  issn         = {1098-0121},
  language     = {eng},
  number       = {11},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Linear density response function within the time-dependent exact-exchange approximation},
  url          = {http://dx.doi.org/10.1103/PhysRevB.78.115107},
  volume       = {78},
  year         = {2008},
}