Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials
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arXiv
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| Auteurs principaux: | , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866918471777910784 |
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| author | Wang, Munkhorgil Wen, Ming Pokhilko, Pavel Yeh, Chia-Nan Morales, Miguel A. Zgid, Dominika |
| author_facet | Wang, Munkhorgil Wen, Ming Pokhilko, Pavel Yeh, Chia-Nan Morales, Miguel A. Zgid, Dominika |
| contents | In this work, we benchmark tensor hypercontraction (THC)-accelerated fully self-consistent $GW$ (sc$GW$) and vertex-corrected self-consistent $GW$ (sc$GWΓ$) methods for predicting molecular first ionization potentials (IPs). The vertex function, $Γ$, is inserted into the self-energy in a fully self-consistent manner, and representative sc$GW$ and sc$GWΓ$ variants are assessed across the $G_0W_0\Gamma29$ and $GW100$ data sets. We find that the THC decomposition introduces negligible errors into self-consistent $GW$ ionization potentials, indicating that the acceleration preserves the underlying fully self-consistent results. Across both benchmark sets, vertex-corrected sc$GWΓ$ methods primarily produce systematic shifts in the IPs relative to sc$GW$ rather than consistent accuracy improvements. These results identify THC as a reliable route to lower-cost sc$GW$ and sc$GWΓ$ calculations |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_25581 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials Wang, Munkhorgil Wen, Ming Pokhilko, Pavel Yeh, Chia-Nan Morales, Miguel A. Zgid, Dominika Strongly Correlated Electrons Chemical Physics In this work, we benchmark tensor hypercontraction (THC)-accelerated fully self-consistent $GW$ (sc$GW$) and vertex-corrected self-consistent $GW$ (sc$GWΓ$) methods for predicting molecular first ionization potentials (IPs). The vertex function, $Γ$, is inserted into the self-energy in a fully self-consistent manner, and representative sc$GW$ and sc$GWΓ$ variants are assessed across the $G_0W_0\Gamma29$ and $GW100$ data sets. We find that the THC decomposition introduces negligible errors into self-consistent $GW$ ionization potentials, indicating that the acceleration preserves the underlying fully self-consistent results. Across both benchmark sets, vertex-corrected sc$GWΓ$ methods primarily produce systematic shifts in the IPs relative to sc$GW$ rather than consistent accuracy improvements. These results identify THC as a reliable route to lower-cost sc$GW$ and sc$GWΓ$ calculations |
| title | Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials |
| topic | Strongly Correlated Electrons Chemical Physics |
| url | https://arxiv.org/abs/2604.25581 |