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ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Open accessAbstract
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.
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Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Self-citationGoerigk, L., Hansen, A., Bauer, C., Ehrlich, S., Najibi, A., & Grimme, S. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp04913g · Cited by 1,894
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Recent developments in libxc — A comprehensive library of functionals for density functional theory
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Metadata
- Authors
- Mardirossian, N., & Head-Gordon, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2016-06-07
- Volume
- 144
- Issue
- 21
- Pages
- 214110-214110
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2418973097
- Cited by
- 1,283
- References
- 4
- FWCI
- 22.23
- Type
- journal article
- Language
- en
- Open access
- green
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- Mardirossian, N., & Head-Gordon, M. (2016). ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. The Journal of Chemical Physics. https://doi.org/10.1063/1.4952647
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