Efficient Band Gap Prediction for Solids

Abstract

An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (ΔSCF [delta SCF]) method to infinite solids, the Δ-sol [delta-sol] method is based on total-energy differences and derived from dielectric screening properties of electrons. Using local and semilocal exchange-correlation functionals (local density and generalized gradient approximations), we demonstrate a 70% reduction of mean absolute errors compared to Kohn-Sham gaps on over 100 compounds with experimental gaps of 0.5–4 eV, at computational costs similar to typical DFT calculations.