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- W4288051306 abstract "In this work, we report results of the quasiparticle self-consistent GW method within the framework of the linearized augmented plane-wave method. The impact of self-consistency on the electronic structure is investigated with the examples of nine semiconductors and insulators, namely, Ar, Si, SiC, C, BN, LiF, MgO, CaO, and GaAs. Possible reasons for discrepancies between different studies and implementations are discussed. For LiF, MgO, and CaO, we assess the charge-density redistribution upon self-consistency. For a representative set of materials, we investigate and confirm the absence of (any) starting-point dependence. The off-diagonal terms in the self-energy matrix are found to considerably impact the electronic structure. For better reproducibility and quality assessment, we describe the implementation of QSGW in the all-electron full-potential code exciting." @default.
- W4288051306 created "2022-07-28" @default.
- W4288051306 creator A5019133961 @default.
- W4288051306 creator A5031176407 @default.
- W4288051306 creator A5053264793 @default.
- W4288051306 date "2022-07-27" @default.
- W4288051306 modified "2023-09-24" @default.
- W4288051306 title "Electronic structure of representative band-gap materials by all-electron quasiparticle self-consistent <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> calculations" @default.
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- W4288051306 doi "https://doi.org/10.1103/physrevb.106.045143" @default.
- W4288051306 hasPublicationYear "2022" @default.
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