Many-body screening effects in liquid water

JSON Export

{
  "revision": 3, 
  "id": "1715", 
  "created": "2023-03-29T09:01:15.882234+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:9e-mm", 
    "status": "published", 
    "title": "Many-body screening effects in liquid water", 
    "mcid": "2023.52", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Raw data for figures in the main text", 
        "key": "data_main_figures.zip", 
        "size": 43189, 
        "checksum": "md5:371ebd3b8d229dc94e6c97860b7f3e33"
      }, 
      {
        "description": "Raw data for figures in the Supplementary Information", 
        "key": "data_supp_figures.zip", 
        "size": 34086, 
        "checksum": "md5:6869980ee0e1bceba07db7fdb337f341"
      }
    ], 
    "owner": 974, 
    "_oai": {
      "id": "oai:materialscloud.org:1715"
    }, 
    "keywords": [
      "SNSF", 
      "EPFL", 
      "water", 
      "DFT", 
      "MBPT"
    ], 
    "conceptrecid": "1714", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1038/s41467-023-38420-w", 
        "url": "https://www.nature.com/articles/s41467-023-38420-w", 
        "citation": "I. Reshetnyak, A. Lorin, A. Pasquarello, Nat Commun 14, 2705 (2023)."
      }
    ], 
    "publication_date": "Mar 29, 2023, 12:15:47", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1715", 
    "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.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Reshetnyak", 
        "givennames": "Igor"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Lorin", 
        "givennames": "Arnaud"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 974
  }, 
  "updated": "2023-05-16T12:09:34.583887+00:00"
}