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

Y. M. Niquet, X. Gonze

Research output: Contribution to journalArticlepeer-review

51 Citations (Scopus)

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 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 "G0W 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 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.

Original languageEnglish
Article number245115
Pages (from-to)1-12
Number of pages12
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number24
DOIs
Publication statusPublished - Dec 2004
Externally publishedYes

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