Igor Reshetnyak¹, Arnaud Lorin¹, Alfredo Pasquarello^1*

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), doi: 10.24435/materialscloud:9e-mm.

Description

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

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File name	Size	Description
data_main_figures.zip MD5md5:371ebd3b8d229dc94e6c97860b7f3e33	42.2 KiB	Raw data for figures in the main text
data_supp_figures.zip MD5md5:6869980ee0e1bceba07db7fdb337f341	33.3 KiB	Raw data for figures in the Supplementary Information

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External references

Keywords

SNSF EPFL water DFT MBPT