Total energies of atoms from integral-equation radial solver

DOI

We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schrödinger 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).

Identifier
DOI https://doi.org/10.24435/materialscloud:2w-ev
Related Identifier https://github.com/gulans/atom-HF
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:1b-1j
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1242
Provenance
Creator Užulis, Jānis; Gulans, Andris
Publisher Materials Cloud
Contributor Užulis, Jānis; Gulans, Andris
Publication Year 2022
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown
Discipline Materials Science and Engineering