Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems

JSON Export

{
  "revision": 4, 
  "id": "970", 
  "created": "2021-07-29T13:30:28.502869+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:js-me", 
    "status": "published", 
    "title": "Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems", 
    "mcid": "2021.125", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "README file", 
        "key": "README.txt", 
        "size": 686, 
        "checksum": "md5:cd269c6e20f3d91e37736d0bdef9993e"
      }, 
      {
        "description": "Contains all the data necessary to reproduce the figures and tables of the paper.", 
        "key": "TDDFT_XAS_data.zip", 
        "size": 91683327, 
        "checksum": "md5:33073f49a1c5c2723d63b87689f38ad0"
      }
    ], 
    "owner": 409, 
    "_oai": {
      "id": "oai:materialscloud.org:970"
    }, 
    "keywords": [
      "MARVEL/DD4", 
      "TDDFT", 
      "XAS", 
      "Method development", 
      "Low-scaling algorithm"
    ], 
    "conceptrecid": "969", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1039/D0CP06164F", 
        "citation": "A. Bussy, J. Hutter, Phys. Chem. Chem. Phys. 23, 4736-4746 (2021)"
      }
    ], 
    "publication_date": "Jul 29, 2021, 16:29:08", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "970", 
    "description": "A new implementation of linear-response time-dependent density functional theory (LR-TDDFT) for core level near-edge absorption spectroscopy is discussed. The method is based on established LR-TDDFT approaches to X-ray absorption spectroscopy (XAS) with additional accurate approximations for increased efficiency. We validate our implementation by reproducing benchmark results at the K-edge and showing that spin\u2013orbit coupling effects at the L2,3-edge are well described. We also demonstrate that the method is suitable for extended systems in periodic boundary conditions and measure a favorable sub-cubic scaling of the calculation cost with system size. We finally show that GPUs can be efficiently exploited and report speedups of up to a factor 2.", 
    "version": 1, 
    "contributors": [
      {
        "email": "augustin.bussy@chem.uzh.ch", 
        "affiliations": [
          "Department of Chemistry, University of Zurich, CH-8057 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Bussy", 
        "givennames": "Augustin"
      }, 
      {
        "email": "hutter@chem.uzh.ch", 
        "affiliations": [
          "Department of Chemistry, University of Zurich, CH-8057 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Hutter", 
        "givennames": "J\u00fcrg"
      }
    ], 
    "edited_by": 100
  }, 
  "updated": "2021-07-29T14:29:08.989180+00:00"
}