Assessing the accuracy of exchange-correlation functionals in density functional theory for hydrogen-benzene and hydrogen-hydrogen interactions

DOI

<p>We calculated the interaction energies of hydrogen-benzene and hydrogen-hydrogen complexes using dispersion-inclusive exchange-correlation functionals in density functional theory and compared them with results from the coupled cluster method with single, double, and perturbative triple excitations and those from the adiabatic-connection fluctuation-dissipation theorem within the random phase approximation. For both complexes, the recent generations of nonlocal van der Waals density functionals show overall improvement over semilocal exchange-correlation functionals with dispersion corrections, yielding good agreement with the coupled cluster method. We discuss their accuracy and recommend suitable exchange-correlation functionals based on different evaluation metrics.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:p1-5n
Related Identifier https://doi.org/10.1103/qjv2-pbyy
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:tm-42
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:yayv3-eha98
Provenance
Creator Kataoka, Yuta; Hamada, Ikutaro
Publisher Materials Cloud
Contributor Kataoka, Yuta; Hamada, Ikutaro
Publication Year 2026
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/x-tar; text/markdown
Discipline Materials Science and Engineering