Self-energy self-consistent density functional theory plus dynamical mean field theory

We propose a hybrid approach which employs the dynamical mean field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the less correlated, less localized orbitals. We implement this self-energy (plus charge density) self-consistent DFT+DMFT scheme in a basis of maximally localized Wannier orbitals using WIEN2K, WIEN2WANNIER, and the DMFT impurity solver W2DYNAMICS. As a test-bed material we apply the method to SrVO3 and report a significant improvement as compared to previous d-kp calculations. In particular, the position of the oxygen p bands is reproduced correctly, which has been a persistent hassle in DFT+DMFT before, and has unwelcomed consequences for the d-p hybridization as well as for the correlation strength. Taking the (linearized) DMFT self-energy also in the Kohn-Sham equation bypasses the uncertainty of the "double-counting" problem of DFT+DMFT and yields very similar quasiparticle renormalized bands on the "DFT" and "DMFT" side.