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

Mardirossian, Narbe; Head-Gordon, Martin

doi:10.1063/1.4907719

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

Journal Article · Sat Feb 21 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4907719· OSTI ID:22416141

Mardirossian, Narbe ^[1]; Head-Gordon, Martin ^[1]

Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720 (United States)

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} 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.

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OSTI ID:: 22416141

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCURACY
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ATOMIZATION
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DENSITY FUNCTIONAL METHOD
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Title: Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

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