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Correlation energy functional and potential from time-dependent exact-exchange theory.

Hellgren, Maria LU and von Barth, Ulf LU (2010) In Journal of Chemical Physics 132(4).
Abstract
In this work we studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory. Correlation energies have been calculated for a number of different atoms showing excellent agreement with results from more sophisticated methods. These results lose little accuracy by approximating the EXX kernel by its static value, a procedure which enormously simplifies the calculations. The correlation potential, obtained by taking the functional derivative with respect to the density, turns out to be remarkably accurate for all atoms studied. This potential has been used to calculate ionization potentials, static polarizabilities, and van der Waals coefficients with... (More)
In this work we studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory. Correlation energies have been calculated for a number of different atoms showing excellent agreement with results from more sophisticated methods. These results lose little accuracy by approximating the EXX kernel by its static value, a procedure which enormously simplifies the calculations. The correlation potential, obtained by taking the functional derivative with respect to the density, turns out to be remarkably accurate for all atoms studied. This potential has been used to calculate ionization potentials, static polarizabilities, and van der Waals coefficients with results in close agreement with experiment. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
132
issue
4
publisher
American Institute of Physics
external identifiers
  • wos:000274180400005
  • pmid:20113013
  • scopus:75749150177
ISSN
0021-9606
DOI
10.1063/1.3290947
language
English
LU publication?
yes
id
ef7fdd46-5d44-40e8-bc1c-22d52218a002 (old id 1553158)
date added to LUP
2010-03-08 13:24:49
date last changed
2018-07-15 03:24:00
@article{ef7fdd46-5d44-40e8-bc1c-22d52218a002,
  abstract     = {In this work we studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory. Correlation energies have been calculated for a number of different atoms showing excellent agreement with results from more sophisticated methods. These results lose little accuracy by approximating the EXX kernel by its static value, a procedure which enormously simplifies the calculations. The correlation potential, obtained by taking the functional derivative with respect to the density, turns out to be remarkably accurate for all atoms studied. This potential has been used to calculate ionization potentials, static polarizabilities, and van der Waals coefficients with results in close agreement with experiment.},
  articleno    = {044101},
  author       = {Hellgren, Maria and von Barth, Ulf},
  issn         = {0021-9606},
  language     = {eng},
  number       = {4},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Correlation energy functional and potential from time-dependent exact-exchange theory.},
  url          = {http://dx.doi.org/10.1063/1.3290947},
  volume       = {132},
  year         = {2010},
}