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

Golokesh Santra; Jan M.L. Martin

doi:10.1063/5.0119281

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

Golokesh Santra, Jan M.L. Martin^*

^*Corresponding author for this work

Department of Molecular Chemistry and Materials Science

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

6 Citations (Scopus)

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 language	English
Title of host publication	International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021
Editors	Theodore Simos, Theodore Simos, Theodore Simos, Charalambos Tsitouras, Zacharoula Kalogiratou, Theodore Monovasilis
Publisher	American Institute of Physics
ISBN (Electronic)	9780735442474
DOIs	https://doi.org/10.1063/5.0119281
Publication status	Published - 23 Nov 2022
Event	International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021 - Heraklion, Greece Duration: 4 Sept 2021 → 7 Sept 2021

Publication series

Series	AIP Conference Proceedings
Volume	2611
ISSN	0094-243X

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021
Country/Territory	Greece
City	Heraklion
Period	4/9/21 → 7/9/21

Funding

This research was supported by the Israel Science Foundation (grant 1969/20) and by the Minerva Foundation (grant 2020/05). G.S. acknowledges a fellowship from the Feinberg Graduate School of the Weizmann Institute. Publisher Copyright: © 2022 Author(s).

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

Access to Document

10.1063/5.0119281

Cite this

Santra, G., & Martin, J. M. L. (2022). Does GLPT2 offer any actual benefit over conventional HF-MP2 in the context of double-hybrid density functionals? In T. Simos, T. Simos, T. Simos, C. Tsitouras, Z. Kalogiratou, & T. Monovasilis (Eds.), International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021 Article 020015 American Institute of Physics. https://doi.org/10.1063/5.0119281

Santra, Golokesh ; Martin, Jan M.L. / Does GLPT2 offer any actual benefit over conventional HF-MP2 in the context of double-hybrid density functionals?. International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021. editor / Theodore Simos ; Theodore Simos ; Theodore Simos ; Charalambos Tsitouras ; Zacharoula Kalogiratou ; Theodore Monovasilis. American Institute of Physics, 2022. (AIP Conference Proceedings, Vol. 2611).

@inproceedings{cfef51baf86b475283abd0e2ea1e9621,

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

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.",

author = "Golokesh Santra and Martin, \{Jan M.L.\}",

year = "2022",

month = nov,

day = "23",

doi = "10.1063/5.0119281",

language = "English",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics",

editor = "Theodore Simos and Theodore Simos and Theodore Simos and Charalambos Tsitouras and Zacharoula Kalogiratou and Theodore Monovasilis",

booktitle = "International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021",

address = "United States",

note = "International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021 ; Conference date: 04-09-2021 Through 07-09-2021",

}

Santra, G & Martin, JML 2022, Does GLPT2 offer any actual benefit over conventional HF-MP2 in the context of double-hybrid density functionals? in T Simos, T Simos, T Simos, C Tsitouras, Z Kalogiratou & T Monovasilis (eds), International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021., 020015, American Institute of Physics, AIP Conference Proceedings, vol. 2611, International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021, Heraklion, Greece, 4/9/21. https://doi.org/10.1063/5.0119281

Does GLPT2 offer any actual benefit over conventional HF-MP2 in the context of double-hybrid density functionals? / Santra, Golokesh ; Martin, Jan M.L.
International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021. ed. / Theodore Simos; Theodore Simos; Theodore Simos; Charalambos Tsitouras; Zacharoula Kalogiratou; Theodore Monovasilis. American Institute of Physics, 2022. 020015 (AIP Conference Proceedings, Vol. 2611).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review