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Quasiparticle calculations were carried out using 32, 64, and 72 Brillouin zone sampling points, and we estimate the band-energy difference convergence to be 0.2 eV. 88 bands were used to compute screening effects in the random-phase approximation and self-energies. 10 and 5 (Formula presented) cutoffs were used for the bare and screened Coulomb potentials. LDA wave functions for the quasiparticle calculations were expanded using a 49 Ry cutoff.
-
Quasiparticle calculations were carried out using 32, 64, and 72 Brillouin zone sampling points, and we estimate the band-energy difference convergence to be 0.2 eV. 88 bands were used to compute screening effects in the random-phase approximation and self-energies. 10 and 5 (Formula presented) cutoffs were used for the bare and screened Coulomb potentials. LDA wave functions for the quasiparticle calculations were expanded using a 49 Ry cutoff.
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33
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85038316607
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Pseudopotential calculations often overestimate the graphite band width. A -0.3 eV correction to the band width was included in our calculations, based on differences between our LDA band width and that of Ref. 16
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Pseudopotential calculations often overestimate the graphite band width. A -0.3 eV correction to the band width was included in our calculations, based on differences between our LDA band width and that of Ref. 16.
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34
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