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The accurate prediction of band gaps and structural properties in periodicsystems continues to be one of the central goals of electronic structuretheory. However, band gaps obtained from popular exchange-correlationfunctionals (such as LDA and PBE) are severely underestimated partly due to thespurious self-interaction error (SIE) inherent to these functionals. In thiswork, we present a new formulation and implementation of Wannierfunction-derived Fermi-L\"{o}wdin (WFL) orbitals for correcting the SIE inperiodic systems. Since our approach utilizes a variational minimization of theself-interaction energy with respect to the Wannier charge centers, it iscomputationally more efficient than the HSE hybrid functional and otherself-interaction corrections that require a large number of transformationmatrix elements. Calculations on several (17 in total) prototypical molecularsolids, semiconductors, and wide-bandgap materials show that our WFLself-interaction correction approach gives better band gaps and bulk modulicompared to semilocal functionals, largely due to the partial removal ofself-interaction errors.

Improved Band Gaps and Structural Properties from Wannier-Fermi-L\"{o}wdin Self-Interaction Corrections for Periodic Systems