Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional.

For strongly localized orbitals, self-interaction may be significant and spuriously destabilize electron energies. 26 The situation can be improved, if one uses “hybrid” DFT, i.e., functionals that contain exact exchange based expressions employed using a nonlocal Fock operator. 26 We emphasize that while such functionals do not fall within the KS scheme, they are still very much within the DFT framework 3 , 26 , 47 through the generalized Kohn–Sham (GKS) scheme. 48 In the KS scheme, many-body effects are incorporated entirely in a multiplicative potential (which is the sum of the Hartree and exchange-correlation potentials).

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