Total energies of atoms from integral-equation radial solver
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{
"metadata": {
"edited_by": 576,
"owner": 663,
"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).",
"keywords": [
"density-functional theory",
"atoms",
"hybrids",
"high-precision",
"hartree-fock"
],
"is_last": true,
"title": "Total energies of atoms from integral-equation radial solver",
"status": "published",
"license_addendum": null,
"doi": "10.24435/materialscloud:2w-ev",
"conceptrecid": "1241",
"_files": [
{
"checksum": "md5:015325f3562c8e6a3fd5852214475a1f",
"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.",
"key": "atomic-data.tar.gz",
"size": 52204549
}
],
"references": [
{
"citation": "J. U\u017eulis, A. Gulans, Radial Kohn-Sham problem via integral-equation approach, (in preparation)",
"comment": "Paper in which the method is described",
"type": "Preprint"
},
{
"citation": "J. U\u017eulis, A. Gulans, atom-HF",
"comment": "The software with which the data are obtained",
"url": "https://github.com/gulans/atom-HF",
"type": "Software"
}
],
"contributors": [
{
"givennames": "J\u0101nis",
"affiliations": [
"Department of Physics, University of Latvia, LV-1004 Riga, Latvia"
],
"familyname": "U\u017eulis",
"email": "janis.uzulis@lu.lv"
},
{
"givennames": "Andris",
"affiliations": [
"Department of Physics, University of Latvia, LV-1004 Riga, Latvia"
],
"familyname": "Gulans",
"email": "andris.gulans@lu.lv"
}
],
"_oai": {
"id": "oai:materialscloud.org:1242"
},
"publication_date": "Feb 11, 2022, 15:02:23",
"mcid": "2022.25",
"version": 1,
"id": "1242",
"license": "Creative Commons Attribution 4.0 International"
},
"revision": 5,
"created": "2022-02-01T14:51:28.233194+00:00",
"id": "1242",
"updated": "2022-02-11T14:02:23.811659+00:00"
}