Electronic correlations and dynamical screening with ab initio quantum embedding

Chia-Nan Yeh; Francesco Petocchi; Alexander Hampel; Philipp Werner; Olivier Parcollet; Antoine Georges; Miguel Morales

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arXiv · 2603.12336

Electronic correlations and dynamical screening with ab initio quantum embedding

Chia-Nan Yeh·Francesco Petocchi·Alexander Hampel·Philipp Werner·Olivier Parcollet·Antoine Georges·Miguel Morales

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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 $GW$+EDMFT that combines nonlocal effects at the $GW$ 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$_3$ and the correlated metal LaNiO$_3$, 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$_3$. These results establish fully self-consistent $GW$+EDMFT as a predictive ab initio framework for strongly correlated quantum materials.

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Chia-Nan Yeh, Francesco Petocchi, Alexander Hampel, Philipp Werner, Olivier Parcollet, Antoine Georges, Miguel Morales. 2026-03-12. Electronic correlations and dynamical screening with ab initio quantum embedding. https://arxiv.org/abs/2603.12336

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