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SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
Open accessAbstract
By incorporating the nonempirical strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free from any fitted parameters. The SCAN-based double-hybrid functionals consistently outperform their parent SCAN semilocal functional for self-interaction problems and noncovalent interactions. In particular, SCAN0-2, which includes about 79% of Hartree-Fock exchange and 50% of second-order Møller-Plesset correlation, is shown to be reliably accurate for a very diverse range of applications, such as thermochemistry, kinetics, noncovalent interactions, and self-interaction problems.
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A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
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Cited by
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Santra, G., Sylvetsky, N., & Martin, J. M. L. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b03157 · Cited by 517
Accurate molecular polarizabilities with coupled cluster theory and machine learning
Wilkins, D. M., Grisafi, A., Yang, Y., Lao, K. U., DiStasio, R. A., & Ceriotti, M. (2019) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1816132116 · Cited by 204
Duan, C., Chen, S., Taylor, M. G., Liu, F., & Kulik, H. J. (2021) · Chemical Science · doi:10.1039/d1sc03701c · Cited by 40
Metadata
- Authors
- Hui, K., & Chai, J.-D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2016-01-28
- Volume
- 144
- Issue
- 4
- Pages
- 044114-044114
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2235977407
- Cited by
- 172
- References
- 2
- FWCI
- 7.94
- Type
- journal article
- Language
- en
- Open access
- green
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