More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Yang, Zeng-hui; Peng, Haowei; Sun, Jianwei; Perdew, John P.

doi:10.1103/PhysRevB.93.205205

More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme

Journal Article · Tue May 24 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.205205· OSTI ID:1387972

Yang, Zeng-hui ^[1]; Peng, Haowei ^[1]; Sun, Jianwei ^[1]; Perdew, John P. ^[1]

Temple Univ., Philadelphia, PA (United States)

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 nonmultiplicative, which prevents systematic comparison of meta-GGA band structures 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)]. Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)

Grant/Contract Number:: SC0012575

OSTI ID:: 1387972

Alternate ID(s):: OSTI ID: 1254354

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 20 Vol. 93; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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