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A new parametrization of exchange–correlation generalized gradient approximation functionals
Abstract
A new “HCTH” generalized gradient approximation (GGA) functional is presented. Its 15 parameters have been refined against data from a training set containing 407 atomic and molecular systems. We believe that the much enhanced training set means that the new functional HCTH/407 has a much greater universality than previous GGA functionals. Statistical data is presented for the 407 set for the new functional, as well as other functionals.
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Cited by
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Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Carmona, D. J., Jaque, P., & Vöhringer-Martinez, E. (2020) · Theoretical Chemistry Accounts · doi:10.1007/s00214-020-02607-x · Cited by 18
Metadata
- Authors
- Boese, A. D., & Handy, N. C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-04-01
- Volume
- 114
- Issue
- 13
- Pages
- 5497-5503
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1980625065
- Cited by
- 707
- References
- 0
- FWCI
- 12.02
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
