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We calculate the interacting bandgap energy of a solid within the random-phase approximation (RPA) to density functional theory (DFT). The interacting bandgap energy is defined as Eg=ERPA(N+1)+ERPA(N-1)-2ERPA(N), where ERPA(N) is the total DFT-RPA energy of the N-electron system. We compare the interacting bandgap energy with the Kohn-Sham bandgap energy, which is the difference between the conduction and valence band edges in the Kohn-Sham band structure. We show that they differ by an unrenormalized ``G₀W₀'' self-energy correction (i.e., a $GW$ self-energy correction computed using Kohn-Sham orbitals and energies as input). This provides a well-defined and meaningful interpretation to G₀W₀ quasiparticle bandgap calculations, but questions the physics behind the renormalization factors in the expression of the bandgap energy. We also separate the kinetic from the Coulomb contributions to the DFT-RPA bandgap energy, and discuss the related problem of the derivative discontinuity in the DFT-RPA functional. Last we discuss the applicability of our results to other functionals based on many-body perturbation theory.
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Niquet et al. (2004) studied this question.
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