Correlation energy functional and potential from time-dependent exact-exchange theory.
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1553158
- author
- Hellgren, Maria LU and von Barth, Ulf LU
- organization
- publishing date
- 2010
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 132
- issue
- 4
- article number
- 044101
- publisher
- American Institute of Physics (AIP)
- 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
- 2016-04-01 11:14:30
- date last changed
- 2022-04-20 18:02:07
@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.}},
author = {{Hellgren, Maria and von Barth, Ulf}},
issn = {{0021-9606}},
language = {{eng}},
number = {{4}},
publisher = {{American Institute of Physics (AIP)}},
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}},
doi = {{10.1063/1.3290947}},
volume = {{132}},
year = {{2010}},
}