All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method

Abstract

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.