The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Revised M06 density functional for main-group and transition-metal chemistry
Open accessAbstract
Significance: Kohn–Sham density functional theory (KS-DFT) has been widely utilized for applications in chemistry, condensed-matter physics, and materials science, but the accuracy of KS-DFT depends on the approximations to the exchange–correlation functional, and thus functional development is very important. The M06 and M06-2X functionals, which are hybrid metafunctionals, have been widely used due to their broad applicability. In this study, we present a hybrid metafunctional called revM06 that has broader accuracy than either M06 or M06-2X. As a result, the revM06 functional is well suited for a broad range of applications on main-group chemistry, transition-metal chemistry, and molecular structure prediction. The reoptimization takes advantage of the better databases and of our recently developed strategy for obtaining smoother functionals.
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Cites
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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Status and Challenges of Density Functional Theory
Verma, P., & Truhlar, D. G. (2020) · Trends in Chemistry · doi:10.1016/j.trechm.2020.02.005 · Cited by 429
Self-citationDensity Functional Theory for Electrocatalysis
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CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Metadata
- Authors
- Wang, Y., Verma, P., Jin, X., Truhlar, D. G., & He, X.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2018-09-20
- Volume
- 115
- Issue
- 41
- Pages
- 10257-10262
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2889650854
- Cited by
- 245
- References
- 2
- FWCI
- 7.01
- Type
- journal article
- Language
- en
- Open access
- green
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- Wang, Y., Verma, P., Jin, X., Truhlar, D. G., & He, X. (2018). Revised M06 density functional for main-group and transition-metal chemistry. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.1810421115
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