2001/11/01 by Takao Kotani, Mark van Schilfgaarde · 5 citations
Physics and Astronomy · #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/s0038-1098(02)00028-5
arxiv created 2001/11/01 · openalex publication_date 2002/03/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed basis set which consists of two contributions, local atom-centered functions confined to muffin-tin spheres, and plane waves with the overlap to the local functions projected out. The former can include any of the core states; thus the core and valence states can be treated on an equal footing. Systematic studies of semiconductors and insulators show that the GW fundamental bandgaps consistently fall low in comparison to experiment, and also the quasiparticle levels differ significantly from other, approximate methods, in particular those that approximate the core with a pseudopotential.