Band-gap energy in the random-phase approximation to density-functional theory
(2004) Physical review. B, Condensed matter and materials physics — Vol. 70, n° 24, p. 245115:1-24511512 (2004)
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- Abstract
- 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)-2E(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 GW 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.
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Niquet, Y., & Gonze, X. (2004). Band-gap energy in the random-phase approximation to density-functional theory. Physical review. B, Condensed matter and materials physics, 70(24), 245115:1-24511512. https://doi.org/10.1103/PhysRevB.70.245115 (Original work published 2004)