Testing Koopmans spectral functionals on the analytically-solvable Hooke's atom

DOI

Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham density-functional theory counterparts, as demonstrated in earlier works on benchmarks of molecules and bulk systems. This work is a complementary study where --- instead of comparing against real, many-electron systems --- we test Koopmans spectral functionals on Hooke's atom, a toy two-electron system that has analytical solutions for particular strengths of its harmonic confining potential. As these calculations clearly illustrate, Koopmans spectral functionals do an excellent job of describing Hooke's atom across a range of confining potential strengths. This work also provides broader insight into the features and capabilities of Koopmans spectral functionals more generally.

Identifier
DOI https://doi.org/10.24435/materialscloud:1v-hh
Related Identifier https://doi.org/10.1063/5.0138610
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:re-4m
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1692
Provenance
Creator Schubert, Yannick; Marzari, Nicola; Linscott, Edward
Publisher Materials Cloud
Contributor Schubert, Yannick; Linscott, Edward
Publication Year 2023
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