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) method to infinite solids, the Δ-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. © 2010 The American Physical Society.
CITATION STYLE
Chan, M. K. Y., & Ceder, G. (2010). Efficient band gap prediction for solids. Physical Review Letters, 105(19). https://doi.org/10.1103/PhysRevLett.105.196403
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