DOI: 10.1063/1.4952647. <i>ω</i>B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

10.1063/1.4952647

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected from approximately 10 × 109 candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, ωB97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, ωB97M-V is benchmarked against 11 leading density functionals including M06-2X, ωB97X-D, M08-HX, M11, ωM05-D, ωB97X-V, and MN15. Encouragingly, the overall performance of ωB97M-V on nearly 5000 data points clearly surpasses that of all of the tested density functionals. In order to facilitate the use of ωB97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided.

Bibliography

Mardirossian, N., & Head-Gordon, M. (2016). ÏB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. The Journal of Chemical Physics, 144(21).

Authors 2

Narbe Mardirossian (first)
Martin Head-Gordon (additional)

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See supplementary material at http://dx.doi.org/10.1063/1.4952647 for more information on datasets, mean signed errors and maximum absolute errors for the datasets, and Fortran routines for theωB97M-V local exchange, same-spin correlation, and opposite-correlation functionals.
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Dates

Type	When
Created	9 years, 2 months ago (June 7, 2016, 1 p.m.)
Deposited	2 years, 1 month ago (July 1, 2023, 12:36 p.m.)
Indexed	10 minutes ago (Aug. 30, 2025, 12:24 p.m.)
Issued	9 years, 2 months ago (June 7, 2016)
Published	9 years, 2 months ago (June 7, 2016)
Published Online	9 years, 2 months ago (June 7, 2016)
Published Print	9 years, 2 months ago (June 7, 2016)

Funders 1

U.S. Department of Energy 10.13039/100000015
Region: Americas
gov (National government)
Labels8
1. Energy Department
2. Department of Energy
3. United States Department of Energy
4. ENERGY.GOV
5. US Department of Energy
6. USDOE
7. DOE
8. USADOE
Awards1
1. DE-AC0376SF00098

BibTeX

@article{Mardirossian_2016, title={ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation}, volume={144}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4952647}, DOI={10.1063/1.4952647}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mardirossian, Narbe and Head-Gordon, Martin}, year={2016}, month=jun }

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  "abstract": "<jats:p>A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected from approximately 10 \u00d7 109 candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, \u03c9B97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, \u03c9B97M-V is benchmarked against 11 leading density functionals including M06-2X, \u03c9B97X-D, M08-HX, M11, \u03c9M05-D, \u03c9B97X-V, and MN15. Encouragingly, the overall performance of \u03c9B97M-V on nearly 5000 data points clearly surpasses that of all of the tested density functionals. In order to facilitate the use of \u03c9B97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided.</jats:p>",
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