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

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{
  "revision": 3, 
  "id": "2081", 
  "created": "2024-02-13T09:45:57.946170+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:n5-7n", 
    "status": "published", 
    "title": "Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections", 
    "mcid": "2024.28", 
    "license_addendum": null, 
    "_files": [
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        "description": "Water structures", 
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    ], 
    "owner": 141, 
    "_oai": {
      "id": "oai:materialscloud.org:2081"
    }, 
    "keywords": [
      "water", 
      "GW", 
      "Vertex", 
      "many-body perturbation theory", 
      "electronic structure", 
      "ionization potential"
    ], 
    "conceptrecid": "2080", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "comment": "Paper where the data is discussed", 
        "citation": "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)."
      }
    ], 
    "publication_date": "Feb 14, 2024, 10:41:17", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2081", 
    "description": "We demonstrate the importance of addressing the \ud835\udeaa 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\u2013Salpeter equation. In particular, the experimental peak position of the exciton is accurately reproduced.", 
    "version": 1, 
    "contributors": [
      {
        "email": "alexey.tal@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Tal", 
        "givennames": "Alexey"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Bischoff", 
        "givennames": "Thomas"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l\u2019Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-02-14T09:41:17.692551+00:00"
}