Efficient band gap prediction for solids |
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Authors: | Chan M K Y Ceder G |
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Institution: | Physics/Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA. |
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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) 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. |
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