Comparing quasiparticleGW+DMFT and LDA+DMFT for the test bed material SrVO3

Abstract

We have implemented the quasiparticle $GW$+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. To this end, a quasiparticle Hermitization of the ${G}_{0}{W}_{0}$ self-energy a l\'a Kotani-Schilfgaarde is employed, and the interaction values are obtained from the locally unscreened random phase approximation (RPA) using a projection onto Wannier orbitals. We compare quasiparticle $GW$+DMFT and local density approximation (LDA)+DMFT against each other and against experiment for SrVO${}_{3}$. We observe a partial compensation of stronger electronic correlations due to the reduced $GW$ bandwidth and weaker correlations due to a larger screening of the RPA interaction, so that the obtained spectra are quite similar and agree well with experiment. Noteworthy, the quasiparticle $GW$+DMFT better reproduces the position of the lower Hubbard side band.