Zero-point renormalization of the bandgap, mass enhancement, and spectral functions: Validation of methods and verification of first-principles codes

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{
  "revision": 6, 
  "id": "2417", 
  "created": "2024-10-17T15:52:54.913583+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:xr-ce", 
    "status": "published", 
    "title": "Zero-point renormalization of the bandgap, mass enhancement, and spectral functions: Validation of methods and verification of first-principles codes", 
    "mcid": "2024.169", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "README file with the data", 
        "key": "README.txt", 
        "size": 4821, 
        "checksum": "md5:2223221646ea852cf7ed7d63c934ea7e"
      }, 
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    "owner": 115, 
    "_oai": {
      "id": "oai:materialscloud.org:2417"
    }, 
    "keywords": [
      "electron-phonon coupling", 
      "verification and validation", 
      "ab initio", 
      "first principles", 
      "zero-point renormalization"
    ], 
    "conceptrecid": "2416", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "comment": "Paper in which the data is described", 
        "citation": "S. Ponc\u00e9, J.-M. Lihm, and C.-H. Park, Zero-point renormalization of the bandgap, mass enhancement, and spectral functions: Validation of methods and Verification of first-principles codes, submitted (2024)"
      }, 
      {
        "type": "Journal reference", 
        "doi": "10.48550/arXiv.2410.14319", 
        "url": "https://arxiv.org/abs/2410.14319", 
        "comment": "Preprint in which the data is described", 
        "citation": "S. Ponc\u00e9, J.-M. Lihm, and C.-H. Park, Zero-point renormalization of the bandgap, mass enhancement, and spectral functions: Validation of methods and Verification of first-principles codes, arXiv (2024)"
      }
    ], 
    "publication_date": "Oct 21, 2024, 09:59:46", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2417", 
    "description": "Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four first-principles codes: Abinit, Quantum ESPRESSO, EPW, ZG, and three methods: (i) the Allen-Heine-Cardona theory using density functional perturbation theory (DFPT), (ii)  the Allen-Heine-Cardona theory using Wannier function perturbation theory (WFPT), and (iii) an adiabatic non-perturbative frozen-phonon method. For these cases, we compute the real and imaginary parts of the electron-phonon self-energy in diamond and BAs, including dipoles and quadrupoles when interpolating. We find excellent agreement between software that implements the same formalism as well as good agreement between the DFPT and WFPT methods. Importantly, we find that the Deybe-Waller term is momentum dependent which impacts the mass enhancement, yielding approximate results when using the Luttinger approximations. Finally, we compare the electron-phonon spectral functions between Abinit and EPW and find excellent agreement even away from the band edges.", 
    "version": 1, 
    "contributors": [
      {
        "email": "samuel.ponce@uclouvain.be", 
        "affiliations": [
          "European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00c9toiles 8, B-1348 Louvain-la-Neuve, Belgium.", 
          "WEL Research Institute, avenue Pasteur, 6, 1300 Wavre, Belgium."
        ], 
        "familyname": "Ponc\u00e9", 
        "givennames": "Samuel"
      }, 
      {
        "email": "jaemo.lim@uclouvain.be", 
        "affiliations": [
          "European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00c9toiles 8, B-1348 Louvain-la-Neuve, Belgium.", 
          "Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea; Center for Correlated Electron Systems, Institute for Basic Science, Seoul 08826, Korea; and Center for Theoretical Physics, Seoul National University, Seoul 08826, Korea"
        ], 
        "familyname": "Lihm", 
        "givennames": "Jae-Mo"
      }, 
      {
        "email": "cheolhwan@snu.ac.kr", 
        "affiliations": [
          "Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea; Center for Correlated Electron Systems, Institute for Basic Science, Seoul 08826, Korea; and Center for Theoretical Physics, Seoul National University, Seoul 08826, Korea"
        ], 
        "familyname": "Park", 
        "givennames": "Cheol-Hwan"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-10-21T07:59:46.575081+00:00"
}