Electronic correlations and dynamical screening with ab initio quantum embedding
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866908882256789504 |
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| author | Yeh, Chia-Nan Petocchi, Francesco Hampel, Alexander Werner, Philipp Parcollet, Olivier Georges, Antoine Morales, Miguel |
| author_facet | Yeh, Chia-Nan Petocchi, Francesco Hampel, Alexander Werner, Philipp Parcollet, Olivier Georges, Antoine Morales, Miguel |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2603_12336 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Electronic correlations and dynamical screening with ab initio quantum embedding Yeh, Chia-Nan Petocchi, Francesco Hampel, Alexander Werner, Philipp Parcollet, Olivier Georges, Antoine Morales, Miguel Strongly Correlated Electrons Materials Science 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. |
| title | Electronic correlations and dynamical screening with ab initio quantum embedding |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2603.12336 |