DOI: 10.1063/1.4907719. Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

10.1063/1.4907719

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 1010 choices carved out of a functional space of almost 1040 possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

Bibliography

Mardirossian, N., & Head-Gordon, M. (2015). Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V. The Journal of Chemical Physics, 142(7).

Authors 2

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

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Dates

Type	When
Created	10 years, 6 months ago (Feb. 20, 2015, 1 p.m.)
Deposited	2 years ago (July 31, 2023, 5:55 a.m.)
Indexed	6 days, 9 hours ago (Aug. 23, 2025, 1:11 a.m.)
Issued	10 years, 6 months ago (Feb. 20, 2015)
Published	10 years, 6 months ago (Feb. 20, 2015)
Published Online	10 years, 6 months ago (Feb. 20, 2015)
Published Print	10 years, 6 months ago (Feb. 21, 2015)

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
Awards2
1. DE-AC0376SF00098
2. DE-FG02-12ER16362

BibTeX

@article{Mardirossian_2015, title={Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V}, volume={142}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4907719}, DOI={10.1063/1.4907719}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mardirossian, Narbe and Head-Gordon, Martin}, year={2015}, month=feb }

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  "abstract": "<jats:p>A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 1010 choices carved out of a functional space of almost 1040 possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.</jats:p>",
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