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We have proposed a method for correcting the Kohn-Sham eigen energies in thedensity functional theory (DFT) based on the Koopmans theorem using Wannierfunctions. The method provides a general approach applicable for molecules andsolids for electronic structure calculations. It does not have any adjustableparameters and the computational cost is at the DFT level. For solids, thecalculated eigen energies agree well with the experiments for not only the bandgaps, but also the energies of other valence and conduction bands. Formolecules, the calculated eigen energies agree well with the experimentalionization potentials and electron affinities, and show better trends than thetraditional Delta-self-consistent-field (?SCF) results.

Band gap corrections for molecules and solids using Koopmans theorem and Wannier functions