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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, …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, Crawford TD, De Proft F, Dobson JF, Draxl C, Frauenheim T, Fromager E, Fuentealba P, Gagliardi L, Galli G, Gao J, Geerlings P, Gidopoulos N, Gill PMW, Gori-Giorgi P, Görling A, Gould T, Grimme S, Gritsenko O, Jensen HJA, Johnson ER, Jones RO, Kaupp M, Köster AM, Kronik L, Krylov AI, Kvaal S, Laestadius A, Levy M, Lewin M, Liu S, Loos PF, Maitra NT, Neese F, Perdew JP, Pernal K, Pernot P, Piecuch P, Rebolini E, Reining L, Romaniello P, Ruzsinszky A, Salahub DR, Scheffler M, Schwerdtfeger P, Staroverov VN, Sun J, Tellgren E, Tozer DJ, Trickey SB, Ullrich CA, Vela A, Vignale G, Wesolowski TA, Xu X, Yang W. Teale AM, et al. Among authors: sun j. Phys Chem Chem Phys. 2022 Dec 7;24(47):28700-28781. doi: 10.1039/d2cp02827a. Phys Chem Chem Phys. 2022. PMID: 36269074 Free PMC article. Review.
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