Electronic structure of representative band-gap materials by all-electron quasiparticle self-consistent GW calculations
PHYSICAL REVIEW B(2022)
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 investiand 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.
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