{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Tal A"],"funding":["SNF | Swiss National Centre of Competence in Research Kidney Control of Homeostasis (NCCR Kidney.CH)","SNF | Swiss National Centre of Competence in Research Kidney Control of Homeostasis"],"pagination":["e2311472121"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10927489"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["121(10)"],"pubmed_abstract":["We demonstrate the importance of addressing the Γ vertex and thus going beyond the <i>GW</i> approximation for achieving the energy levels of liquid water in many-body perturbation theory. In particular, we consider an effective vertex function in both the polarizability and the self-energy, which does not produce any computational overhead compared with the <i>GW</i> approximation. We yield the band gap, the ionization potential, and the electron affinity in good agreement with experiment and with a hybrid functional description. The achieved electronic structure and dielectric screening further lead to a good description of the optical absorption spectrum, as obtained through the solution of the Bethe-Salpeter equation. In particular, the experimental peak position of the exciton is accurately reproduced."],"journal":["Proceedings of the National Academy of Sciences of the United States of America"],"pubmed_title":["Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections."],"pmcid":["PMC10927489"],"funding_grant_id":["200020-172524"],"pubmed_authors":["Pasquarello A","Bischoff T","Tal A"],"additional_accession":[]},"is_claimable":false,"name":"Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections.","description":"We demonstrate the importance of addressing the Γ vertex and thus going beyond the <i>GW</i> approximation for achieving the energy levels of liquid water in many-body perturbation theory. In particular, we consider an effective vertex function in both the polarizability and the self-energy, which does not produce any computational overhead compared with the <i>GW</i> approximation. We yield the band gap, the ionization potential, and the electron affinity in good agreement with experiment and with a hybrid functional description. The achieved electronic structure and dielectric screening further lead to a good description of the optical absorption spectrum, as obtained through the solution of the Bethe-Salpeter equation. In particular, the experimental peak position of the exciton is accurately reproduced.","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Mar","modification":"2025-04-26T21:21:05.861Z","creation":"2025-04-06T16:45:16.216Z"},"accession":"S-EPMC10927489","cross_references":{"pubmed":["38427604"],"doi":["10.1073/pnas.2311472121"]}}