Total energies of atoms from integral-equation radial solver


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Feb 11, 2022, 15:02:23", 
    "edited_by": 576, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "_files": [
      {
        "checksum": "md5:015325f3562c8e6a3fd5852214475a1f", 
        "key": "atomic-data.tar.gz", 
        "size": 52204549, 
        "description": "There are 3 types of text files in the archive: Z.input, Z.out and Z.wave_fun.dat, where Z is the nuclear charge of an atom. Z.input contains the input data. Z.out contains the standard output including the total energies and orbital energies. Z.wave_fun.dat contains the radial parts of all calculated orbitals. The shell occupancies are defined in Z.input and also printed in Z.out."
      }
    ], 
    "mcid": "2022.25", 
    "keywords": [
      "density-functional theory", 
      "atoms", 
      "hybrids", 
      "high-precision", 
      "hartree-fock"
    ], 
    "contributors": [
      {
        "givennames": "J\u0101nis", 
        "email": "janis.uzulis@lu.lv", 
        "familyname": "U\u017eulis", 
        "affiliations": [
          "Department of Physics, University of Latvia, LV-1004 Riga, Latvia"
        ]
      }, 
      {
        "givennames": "Andris", 
        "email": "andris.gulans@lu.lv", 
        "familyname": "Gulans", 
        "affiliations": [
          "Department of Physics, University of Latvia, LV-1004 Riga, Latvia"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:2w-ev", 
    "title": "Total energies of atoms from integral-equation radial solver", 
    "id": "1242", 
    "description": "We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\u00f6dinger equation as an integral equation relying heavily on convolutions. The solver supports different types of exchange-correlation functionals including screened and long-range corrected hybrids. We implement a new method for treating range separation based on the complementary error function kernel. The present tool is applied in spin-restricted non-relativistic total energy calculations of atoms. A comparison with ultra-precise reference data[Cinal, JOMC 58, 1571 (2020)] shows a 14-digit agreement for Hartree-Fock results. We provide further benchmark data obtained with 5 different exchange-correlation functionals: VWN5 (the local-density approximation), PBE (the generalized gradient approximation), PBE0 and B3LYP (hybrids with a Fock exchange) and LC-BLYP (hybrid with a long-range corrected exchange).", 
    "owner": 663, 
    "_oai": {
      "id": "oai:materialscloud.org:1242"
    }, 
    "conceptrecid": "1241", 
    "references": [
      {
        "comment": "Paper in which the method is described", 
        "citation": "J. U\u017eulis, A. Gulans, Radial Kohn-Sham problem via integral-equation approach, (in preparation)", 
        "type": "Preprint"
      }, 
      {
        "url": "https://github.com/gulans/atom-HF", 
        "comment": "The software with which the data are obtained", 
        "citation": "J. U\u017eulis, A. Gulans, atom-HF", 
        "type": "Software"
      }
    ]
  }, 
  "updated": "2022-02-11T14:02:23.811659+00:00", 
  "revision": 5, 
  "id": "1242", 
  "created": "2022-02-01T14:51:28.233194+00:00"
}