Electronic correlations and dynamical screening with ab initio quantum embedding
Abstract
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of +EDMFT that combines nonlocal effects at the level with a non-perturbative treatment of local correlations within extended dynamical mean-field theory (EDMFT), while providing a controlled double-counting prescription. Crucially, self-consistency in both the Green's function and the dynamically screened interaction is essential to achieve a consistent description of screening processes across energy scales. The efficient computation of this self-consistent solution is enabled here by compressing two-particle correlation functions using interpolative separable density fitting (ISDF). Applying the scheme to the Mott insulator SrMnO and the correlated metal LaNiO, we show that full self-consistency resolves the overscreening inherent to constrained-RPA approaches. By suppressing spurious low-energy screening channels, a Mott-insulating state in quantitative agreement with experiment is obtained for SrMnO. These results establish fully self-consistent +EDMFT as a predictive ab initio framework for strongly correlated quantum materials.
Keywords
Cite
@article{arxiv.2603.12336,
title = {Electronic correlations and dynamical screening with ab initio quantum embedding},
author = {Chia-Nan Yeh and Francesco Petocchi and Alexander Hampel and Philipp Werner and Olivier Parcollet and Antoine Georges and Miguel Morales},
journal= {arXiv preprint arXiv:2603.12336},
year = {2026}
}
Comments
6 pages, 4 figures