Functional extrapolations to tame unbound anions in density-functional theory calculations.

  title={Functional extrapolations to tame unbound anions in density-functional theory calculations.},
  author={Francesco Nattino and C{\'e}line Dupont and Nicola Marzari and Oliviero Andreussi},
  journal={Journal of chemical theory and computation},
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no variational flexibility for the extra electron to delocalize. Alternatively, a recent approach exploiting DFT evaluations of total energies on electronic densities optimized at the Hartree-Fock (HF) level has been reported, showing that the self-interaction-free HF… 
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