2026-06-10T02:56:00Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1242 2022-02-11T15:02:23Z openaire_data community-mcarchive

Užulis, Jānis Gulans, Andris Užulis, Jānis Gulans, Andris 2022-02-11 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). application/gzip text/markdown https://doi.org/10.24435/materialscloud:2w-ev oai:materialscloud.org:1242 mcid:2022.25 eng Materials Cloud https://github.com/gulans/atom-HF https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:1b-1j info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode density-functional theory atoms hybrids high-precision hartree-fock Total energies of atoms from integral-equation radial solver info:eu-repo/semantics/other