  Density functional theory offers accurate structure prediction at acceptable
computational cost, but commonly used approximations suffer from delocalization
error; this results in inaccurate predictions of quantities such as energy band
gaps of finite and bulk systems, energy level alignments, and electron
distributions at interfaces. The localized orbital scaling correction (LOSC)
was developed to correct delocalization error by using orbitals localized in
space and energy. These localized orbitals span both the occupied and
unoccupied spaces and can have fractional occupations in order to correct both
the total energy and the one-electron energy eigenvalues. We extend the LOSC
method to periodic systems, in which the localized orbitals employed are dually
localized Wannier functions. In light of the effect of the bulk environment on
the electrostatic interaction between localized orbitals, we modify the LOSC
energy correction to include a screened Coulomb kernel. For a test set of
semiconductors and large-gap insulators, we show that the screened LOSC (sLOSC)
method consistently improves the band gap compared to the parent density
functional approximation.

Materials Science;Chemical Physics