Recommended by

Indexed by

Many-body screening effects in liquid water

Igor Reshetnyak1, Arnaud Lorin1, Alfredo Pasquarello1*

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

* Corresponding authors emails: alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:9e-mm [version v1]

Publication date: Mar 29, 2023

How to cite this record

Igor Reshetnyak, Arnaud Lorin, Alfredo Pasquarello, Many-body screening effects in liquid water, Materials Cloud Archive 2023.52 (2023), https://doi.org/10.24435/materialscloud:9e-mm


The screening arising from many-body excitations is a crucial quantity for describing ab-sorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the fundamental band gap. However, ab initio studies of the screening in liquid water have remained limited. Here, we use a combined analysis based on the Bethe-Salpeter equation and time-dependent density functional theory. We first show that absorption spectra at near-edge energies are insufficient to assess the accuracy by which the screening is described. Next, when the energy range under scrutiny is extended, we instead find that the IXS spectra are highly sensitive and allow for the selection of the optimal theoretical scheme. This leads to good agreement with experiment over a large range of transferred energies and momenta, and enables establishing the elusive fundamental band gap of liquid water at 9.3 eV.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.


File name Size Description
42.2 KiB Raw data for figures in the main text
33.3 KiB Raw data for figures in the Supplementary Information


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.



Version history:

2023.52 (version v1) [This version] Mar 29, 2023 DOI10.24435/materialscloud:9e-mm