The LDA-1/2 method implemented in the exciting code

Abstract

Within the framework of density functional theory, the LDA-1/2 method is an alternative to hybrid functionals, capable of reaching similar accuracy in electronic-structure calculations, but at the computational cost of semilocal functionals. In this manuscript, we report the implementation of the LDA-1/2 method in the all-electron full-potential code exciting. We exemplify the performance of our implementation by calculating band gaps of semiconductors and highest occupied energy levels of atoms.