The reliable {\it ab-initio} description of strongly correlated materials is a long-sought capability in condensed matter physics. The GW+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and screening, and does not require user-provided parameters. In order to test the reliability of this approach we apply it to the experimentally well characterized perovskite compound Ca2RuO4, in which a temperature-dependent structural deformation drives a paramagnetic metal-insulator transition. Our results demonstrate that the nonlocal polarization and self-energy components introduced by GW are essential for setting the correct balance between interactions and bandwidths, and that the GW+EDMFT scheme produces remarkably accurate predictions of the electronic properties of this strongly correlated material.
@article{arxiv.2106.03689,
title = {Fully {\it ab-initio} electronic structure of Ca$_{2}$RuO$_{4}$},
author = {Francesco Petocchi and Viktor Christiansson and Philipp Werner},
journal= {arXiv preprint arXiv:2106.03689},
year = {2021}
}