Abstract
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 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 and report a significant improvement as compared to previous calculations. In particular, the position of the oxygen bands is reproduced correctly, which has been a persistent hassle in before, and has unwelcomed consequences for the 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 and yields very similar quasiparticle renormalized bands on the “DFT” and “DMFT” side.
- Received 15 May 2020
- Revised 18 September 2020
- Accepted 26 May 2021
DOI:https://doi.org/10.1103/PhysRevB.103.245116
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