A density difference based analysis of orbital-dependent exchange-correlation functionals

  title={A density difference based analysis of orbital-dependent exchange-correlation functionals},
  author={Ireneusz Grabowski and Andrew M. Teale and Eduardo Fabiano and Szymon Śmiga and Adam Buksztel and Fabio Della Sala},
  journal={Molecular Physics},
  pages={700 - 710}
We present a density difference based analysis for a range of orbital-dependent Kohn–Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree–Fock as well as the Krieger–Li–Iafrate methods. Analysis of density… 
22 Citations
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