Non-perturbative self-consistent electron-phonon spectral functions and transport

JSON Export

{
  "created": "2024-12-27T13:20:27.365247+00:00", 
  "revision": 6, 
  "updated": "2025-03-19T16:05:45.598788+00:00", 
  "id": "2515", 
  "metadata": {
    "is_last": true, 
    "doi": "10.24435/materialscloud:k1-rt", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "J. Lihm and S. Ponce, arXiv:2501.00468 (2025)", 
        "url": "https://arxiv.org/abs/2501.00468", 
        "doi": "10.48550/arXiv.2501.00468", 
        "type": "Preprint", 
        "comment": "Preprint in which the method is described"
      }
    ], 
    "description": "This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, \"Non-perturbative self-consistent electron-phonon spectral functions and transport.\" Electron-phonon coupling often dominates the electron spectral functions and transport properties. However, studies of this effect in real materials have largely relied on perturbative one-shot methods due to the lack of a first-principles theoretical and computational framework. Here, we present a self-consistent theory and implementation for the non-perturbative calculations of spectral functions and conductivity due to electron-phonon coupling. Applying this method to monolayer InSe, we demonstrate that self-consistency qualitatively affects the spectral function and transport properties compared to state-of-the-art one-shot calculations and allow one to reconcile experimental angle-resolved photoemission experiments. The developed method can be widely applied to materials with dominant electron-phonon coupling at moderate computational cost.", 
    "mcid": "2025.45", 
    "status": "published", 
    "contributors": [
      {
        "email": "jaemo.lihm@gmail.com", 
        "affiliations": [
          "European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des Etoiles 8, B-1348 Louvain-la-Neuve, Belgium"
        ], 
        "givennames": "Jae-Mo", 
        "familyname": "Lihm"
      }, 
      {
        "email": "samuel.ponce@uclouvain.be", 
        "affiliations": [
          "European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des Etoiles 8, B-1348 Louvain-la-Neuve, Belgium"
        ], 
        "givennames": "Samuel", 
        "familyname": "Ponc\u00e9"
      }
    ], 
    "edited_by": 576, 
    "_files": [
      {
        "description": "Input and output files, source code, and run scripts for the calculations.", 
        "key": "files.tar", 
        "checksum": "md5:3cd27ff331cd856e33b0867937365219", 
        "size": 69007360
      }, 
      {
        "description": "Raw output of the calculation. Can be used to regenerate the plots.", 
        "key": "data.tar", 
        "checksum": "md5:717bc78f5892c5ab2ef32d9cfdf9484c", 
        "size": 1424834560
      }, 
      {
        "description": "Details of the files.", 
        "key": "README.txt", 
        "checksum": "md5:1fa7affaa08fe6204d9e585a53b43759", 
        "size": 1604
      }
    ], 
    "owner": 1610, 
    "conceptrecid": "2514", 
    "version": 1, 
    "_oai": {
      "id": "oai:materialscloud.org:2515"
    }, 
    "keywords": [
      "electron-phonon coupling", 
      "Wannier functions", 
      "transport", 
      "electronic structure"
    ], 
    "id": "2515", 
    "publication_date": "Mar 19, 2025, 17:05:45", 
    "title": "Non-perturbative self-consistent electron-phonon spectral functions and transport"
  }
}