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Band-gap energy in the random-phase approximation to density-functional theory

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 E g = E RPA ( N + 1 ) + E RPA ( N − 1 ) − 2 E RPA ( N ) , where E RPA ( 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 “ G 0 W 0 ” self-energy correction (i.e., a G W self-energy correction computed using Kohn-Sham orbitals and energies as input). This provides a well-defined and meaningful interpretation to G 0 W 0 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

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