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- W2378570406 abstract "Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism. The exchange-correlation potential of the gKS equation is non-multiplicative, which prevents systematic comparison of meta-GGA bandstructures to those of the LDA and the GGA. We implement the optimized effective potential (OEP) of the meta-GGA for periodic systems, which allows us to carry out meta-GGA calculations in the same KS manner as for the LDA and the GGA. We apply the OEP to several meta-GGAs, including the new SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)]. We find that the KS gaps and KS band structures of meta-GGAs are close to those of GGAs. They are smaller than the more realistic gKS gaps of meta-GGAs, but probably close to the less-realistic gaps in the band structure of the exact KS potential, as can be seen by comparing with the gaps of the EXX+RPA OEP potential. The well-known grid sensitivity of meta-GGAs is much more severe in OEP calculations." @default.
- W2378570406 created "2016-06-24" @default.
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- W2378570406 date "2016-05-24" @default.
- W2378570406 modified "2023-10-18" @default.
- W2378570406 title "More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme" @default.
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- W2378570406 doi "https://doi.org/10.1103/physrevb.93.205205" @default.
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