A weight-dependent local correlation density-functional approximation for ensembles.

@article{Loos2020AWL,
  title={A weight-dependent local correlation density-functional approximation for ensembles.},
  author={P. Loos and Emmanuel Fromager},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 21},
  pages={
          214101
        }
}
  • P. Loos, Emmanuel Fromager
  • Published 2020
  • Chemistry, Physics, Medicine
  • The Journal of chemical physics
  • We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density functional theory for ensembles (eDFT). This density-functional approximation for ensembles is specially designed for the computation of single and double excitations within Gross-Oliveira-Kohn DFT (i.e., eDFT for neutral excitations) and can be seen as a natural extension of the ubiquitous local-density approximation in… CONTINUE READING

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