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- W2213661808 abstract "We present a plane-wave implementation of the G${}_{0}$W${}_{0}$ approximation within the projector augmented wave method code gpaw. The computed band gaps of ten bulk semiconductors and insulators deviate on average by $0.2phantom{rule{0.16em}{0ex}}mathrm{eV}$ ($ensuremath{sim}5%$) from the experimental values, the only exception being ZnO where the calculated band gap is around $1phantom{rule{0.16em}{0ex}}mathrm{eV}$ too low. Similar relative deviations are found for the ionization potentials of a test set of 32 small molecules. The importance of substrate screening for a correct description of quasiparticle energies and Fermi velocities in supported two-dimensional (2D) materials is illustrated by the case of graphene/$h$-BN interfaces. Due to the long-range Coulomb interaction between periodically repeated images, the use of a truncated interaction is found to be essential for obtaining converged results for 2D materials. For all systems studied, a plasmon-pole approximation is found to reproduce the full frequency results to within $0.2phantom{rule{0.16em}{0ex}}mathrm{eV}$ with a significant gain in computational speed. Throughout, we compare the G${}_{0}$W${}_{0}$ results with different exact exchange-based approximations. For completeness, we provide a mathematically rigorous and physically transparent introduction to the notion of quasiparticle states." @default.
- W2213661808 created "2016-06-24" @default.
- W2213661808 creator A5025812655 @default.
- W2213661808 creator A5067980873 @default.
- W2213661808 creator A5003595871 @default.
- W2213661808 date "2013-06-24" @default.
- W2213661808 modified "2023-10-01" @default.
- W2213661808 title "Quasiparticle GW calculations for solids, molecules, and two-dimensional materials" @default.
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- W2213661808 doi "https://doi.org/10.1103/physrevb.87.235132" @default.
- W2213661808 hasPublicationYear "2013" @default.
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