English

Internal consistency of multi-tier $GW$+EDMFT

Strongly Correlated Electrons 2024-08-15 v1

Abstract

The multi-tier GWGW+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for describing low-energy and strongly correlated physics. In this study, we test the consistency of the multi-tier description by considering different low-energy windows for a series of cubic SrXO3_3 (X=V,Cr,Mn) perovskites. Specifically, we compare the 3-orbital t2gt_{2g} model, the 5-orbital t2g+egt_{2g}+e_g model, the 12-orbital t2g+Opt_{2g}+O_p model, and (in the case of SrVO3_3) the 14-orbital t2g+eg+Opt_{2g}+e_g+O_p model and compare the results to available photoemission and X-ray absorption measurements. The multi-tier method yields consistent results for the t2gt_{2g} and t2g+egt_{2g}+e_g low-energy windows, while the models with OpO_p states produce stronger correlation effects and mostly agree well with experiment, especially in the unoccupied part of the spectrum. We also discuss the consistency between the fermionic and bosonic spectral functions and the physical origin of satellite features, and present momentum-resolved charge susceptibilities.

Keywords

Cite

@article{arxiv.2403.03044,
  title  = {Internal consistency of multi-tier $GW$+EDMFT},
  author = {Ruslan Mushkaev and Francesco Petocchi and Viktor Christiansson and Philipp Werner},
  journal= {arXiv preprint arXiv:2403.03044},
  year   = {2024}
}
R2 v1 2026-06-28T15:09:54.886Z