Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

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{
  "revision": 8, 
  "id": "450", 
  "created": "2020-07-06T11:21:15.621478+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:w0-sz", 
    "status": "published", 
    "title": "Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method", 
    "mcid": "2020.71", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Collection of all files which were used to produce the data of the paper: input files, output files, figures, references to codes which were used, etc.", 
        "key": "Files.tar", 
        "size": 13360138, 
        "checksum": "md5:ef1baae0ad94c58c452391e197f67b67"
      }, 
      {
        "description": "The README.txt file describes the content of \"Files.tar\"", 
        "key": "README.txt", 
        "size": 4282, 
        "checksum": "md5:45cf1d144548227da301434ad719d813"
      }
    ], 
    "owner": 5, 
    "_oai": {
      "id": "oai:materialscloud.org:450"
    }, 
    "keywords": [
      "DFT", 
      "TDDFT", 
      "Liouville-Lanczos method", 
      "Sternheimer equations", 
      "plasmons", 
      "loss function", 
      "EELS", 
      "Quantum ESPRESSO", 
      "GENCI", 
      "EU-MaX", 
      "MARVEL/OSP", 
      "gold", 
      "mixed excitations", 
      "interband transitions", 
      "intraband transitions"
    ], 
    "conceptrecid": "449", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevB.102.035156", 
        "url": "https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.035156", 
        "comment": "Paper in which the method is described", 
        "citation": "Oleksandr Motornyi, Nathalie Vast, Iurii Timrov, Oscar Baseggio, Stefano Baroni, and Andrea Dal Corso, Phys. Rev. B 102, 035156 (2020)"
      }
    ], 
    "publication_date": "Jul 07, 2020, 13:27:03", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "450", 
    "description": "The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approximation for periodic solids with finite momentum transfer q. The LL method is applied to calculations of the electron energy loss (EEL) spectrum of face-centered cubic bulk Au both at vanishing and finite q. Our study reveals the richness of the physics underlying the various contributions to the density fluctuation in gold. In particular, our calculations suggest the existence in gold of two quasiseparate 5d and 6s electron gasses, each one oscillating with its own frequency at, respectively, 5.1 eV and 10.2 eV. We find that the contribution near 2.2 eV comes from 5d to 6s interband transitions modified by the intraband contribution to the real part of the dielectric function, which we call a mixed excitation.", 
    "version": 1, 
    "contributors": [
      {
        "email": "motorny.sasha@gmail.com", 
        "affiliations": [
          "Laboratoire des Solides Irradi\u00e9s, CEA/DRF/IRAMIS, \u00c9cole Polytechnique, CNRS, Institut Polytechnique de Paris, 91128 Palaiseau c\u00e9dex, France"
        ], 
        "familyname": "Motornyi", 
        "givennames": "Oleksandr"
      }, 
      {
        "email": "nathalie.vast@polytechnique.edu", 
        "affiliations": [
          "Laboratoire des Solides Irradi\u00e9s, CEA/DRF/IRAMIS, \u00c9cole Polytechnique, CNRS, Institut Polytechnique de Paris, 91128 Palaiseau c\u00e9dex, France"
        ], 
        "familyname": "Vast", 
        "givennames": "Nathalie"
      }, 
      {
        "email": "iurii.timrov@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Timrov", 
        "givennames": "Iurii"
      }, 
      {
        "email": "obaseggi@sissa.it", 
        "affiliations": [
          "Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, IT-34136 Trieste, Italy"
        ], 
        "familyname": "Baseggio", 
        "givennames": "Oscar"
      }, 
      {
        "email": "baroni@sissa.it", 
        "affiliations": [
          "Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, IT-34136 Trieste, Italy", 
          "CNR-IOM DEMOCRITOS, Via Bonomea 265, IT-34136 Trieste, Italy"
        ], 
        "familyname": "Baroni", 
        "givennames": "Stefano"
      }, 
      {
        "email": "dalcorso@sissa.it", 
        "affiliations": [
          "Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, IT-34136 Trieste, Italy", 
          "CNR-IOM DEMOCRITOS, Via Bonomea 265, IT-34136 Trieste, Italy"
        ], 
        "familyname": "Dal Corso", 
        "givennames": "Andrea"
      }
    ], 
    "edited_by": 5
  }, 
  "updated": "2020-07-28T18:04:14.820665+00:00"
}