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Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections

Alexey Tal1*, Thomas Bischoff1, Alfredo Pasquarello1*

1 Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: alexey.tal@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:n5-7n [version v1]

Publication date: Feb 14, 2024

How to cite this record

Alexey Tal, Thomas Bischoff, Alfredo Pasquarello, Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections, Materials Cloud Archive 2024.28 (2024), https://doi.org/10.24435/materialscloud:n5-7n

Description

We demonstrate the importance of addressing the 𝚪 vertex and thus going beyond the GW 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 GW 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.

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Files

File name Size Description
POSCARs.tar.gz
MD5md5:a17901875bfd1cea0eefbe606a8ee818
25.6 KiB Water structures
run.sh
MD5md5:bf6d800a01e2dce786a11cf3ecc25fe2
1.6 KiB shell script for performing QSGWhat calculations
INCAR.BSE
MD5md5:567495e1455999ba71e032abc645db0c
305 Bytes Input file for performing BSE calculations

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper where the data is discussed)
A. Tal, T, Bischoff, A. Pasquarello, Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections. Proc. Natl. Acad. Sci. U.S.A. XXXX (2024).

Keywords

water GW Vertex many-body perturbation theory electronic structure ionization potential

Version history:

2024.28 (version v1) [This version] Feb 14, 2024 DOI10.24435/materialscloud:n5-7n