Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

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{
  "created": "2020-07-01T13:05:55.530096+00:00", 
  "metadata": {
    "references": [
      {
        "citation": "A. Tal, P. Liu, G. Kresse, A. Pasquarello, \"Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals\", Phys. Rev. Research 2, 032019(R) (2020)", 
        "url": "https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.2.032019", 
        "comment": "Paper where the method is used and discussed in detail.", 
        "doi": "10.1103/PhysRevResearch.2.032019", 
        "type": "Journal reference"
      }, 
      {
        "citation": "A. Tal, P. Liu, G. Kresse, A. Pasquarello. \"Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals\", arXiv preprint arXiv:2002.02222 (2020).", 
        "url": "https://arxiv.org/abs/2002.02222", 
        "comment": "Preprint where the method is used and discussed in detail.", 
        "doi": "", 
        "type": "Preprint"
      }
    ], 
    "mcid": "2020.108", 
    "id": "444", 
    "is_last": true, 
    "title": "Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals", 
    "publication_date": "Sep 11, 2020, 13:48:53", 
    "edited_by": 100, 
    "_oai": {
      "id": "oai:materialscloud.org:444"
    }, 
    "version": 1, 
    "description": "We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art GW calculations followed by the solution of the Bethe-Salpeter equation (BSE-GW) shows close agreement for both the transition energies and the main features of the spectra. We confront TD-DFT with BSE-GW by focusing on the model dielectric function and the local exchange-correlation kernel. The present TD-DFT approach achieves the accuracy of BSE-GW at a fraction of the computational cost.", 
    "status": "published", 
    "license_addendum": "", 
    "keywords": [
      "Optical absorption spectroscopy", 
      "Bethe-Salpeter equation", 
      "Hybrid-functionals", 
      "GW", 
      "Many-body techniques", 
      "SNSF", 
      "EPFL"
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 141, 
    "contributors": [
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Tal", 
        "email": "alexey.tal@epfl.ch", 
        "givennames": "Alexey"
      }, 
      {
        "affiliations": [
          "University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8, A-1090 Vienna, Austria"
        ], 
        "familyname": "Liu", 
        "givennames": "Peitao"
      }, 
      {
        "affiliations": [
          "University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8, A-1090 Vienna, Austria"
        ], 
        "familyname": "Kresse", 
        "givennames": "Georg"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "email": "alfredo.pasquarello@epfl.ch", 
        "givennames": "Alfredo"
      }
    ], 
    "conceptrecid": "443", 
    "doi": "10.24435/materialscloud:gn-2p", 
    "_files": [
      {
        "size": 724, 
        "key": "structures.tar.gz", 
        "description": "POSCAR files", 
        "checksum": "md5:af26dfcce2bf329178282228469d5ea0"
      }, 
      {
        "size": 4019, 
        "key": "run_TD_DDH.sh", 
        "description": "bash script for performing TD-DDH calculations", 
        "checksum": "md5:dd02becff337784d253381849d021a6a"
      }, 
      {
        "size": 5177, 
        "key": "run_BSE_GW.sh", 
        "description": "bash script for performing BSE-GW calculations", 
        "checksum": "md5:a6e825074d1a17e55c8240aa35b10abd"
      }, 
      {
        "size": 581, 
        "key": "README.txt", 
        "description": "detailed description", 
        "checksum": "md5:1d6e657663bce670849340a0352f5734"
      }
    ]
  }, 
  "id": "444", 
  "updated": "2020-09-11T11:48:53.373640+00:00", 
  "revision": 15
}