Koopmans Spectral Functionals in Periodic Boundary Conditions.

  title={Koopmans Spectral Functionals in Periodic Boundary Conditions.},
  author={Nicola Colonna and Riccardo De Gennaro and Edward B. Linscott and Nicola Marzari},
  journal={Journal of chemical theory and computation},
Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically motivated orbital-density-dependent corrections. These corrections act on a set of localized orbitals that, in periodic systems, resemble maximally localized Wannier functions. At variance with the original, direct supercell implementation… 

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