Does GLPT2 offer any actual benefit over conventional HF-MP2 in the context of double-hybrid density functionals?

Golokesh Santra, Jan M.L. Martin

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

While the inclusion of the nonlocal correlation in fifth rung "double hybrid"functionals is definitely beneficial, one might rightfully ask whether its evaluation in the basis of Kohn-Sham (KS) orbitals has additional value compared to the use of Hartree-Fock reference orbitals (in a type of multilevel scheme). We have investigated this question for a very large and chemically diverse dataset, GMTKN55. We conclude that KS reference orbitals are undoubtedly beneficial, but the benefit is not as large as one might intuitively expect.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021
EditorsTheodore Simos, Charalambos Tsitouras, Zacharoula Kalogiratou, Theodore Monovasilis
PublisherAmerican Institute of Physics
ISBN (Electronic)9780735442474
DOIs
StatePublished - 23 Nov 2022
EventInternational Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021 - Heraklion, Greece
Duration: 4 Sep 20217 Sep 2021

Publication series

NameAIP Conference Proceedings
Volume2611
ISSN (Print)0094-243X

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021
Country/TerritoryGreece
CityHeraklion
Period4/09/217/09/21

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy

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