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r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications.
Ehlert S, Huniar U, Ning J, Furness JW, Sun J, Kaplan AD, Perdew JP, Brandenburg JG. Ehlert S, et al. Among authors: sun j. J Chem Phys. 2021 Feb 14;154(6):061101. doi: 10.1063/5.0041008. J Chem Phys. 2021. PMID: 33588552
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical London dispersion corre …
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. …
Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals.
Furness JW, Kaplan AD, Ning J, Perdew JP, Sun J. Furness JW, et al. Among authors: sun j. J Chem Phys. 2022 Jan 21;156(3):034109. doi: 10.1063/5.0073623. J Chem Phys. 2022. PMID: 35065548
The strongly constrained and appropriately normed (SCAN) meta-GGA exchange-correlation functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single …
The strongly constrained and appropriately normed (SCAN) meta-GGA exchange-correlation functional [Sun et al., Phys. Rev. Lett. 115, …
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