دورية أكاديمية
A remarkably simple dispersion damping scheme and the DH24 double hybrid density functional.
| العنوان: | A remarkably simple dispersion damping scheme and the DH24 double hybrid density functional. |
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| المؤلفون: | Becke, Axel D. |
| المصدر: | Journal of Chemical Physics; 5/28/2024, Vol. 160 Issue 20, p1-7, 7p |
| مصطلحات موضوعية: | ATOMIC number, DENSITY, DISPERSION (Chemistry), DATABASES, THERMOCHEMISTRY |
| مستخلص: | In recent papers, Becke et al. [J. Chem. Phys. 158, 151103 (2023)] and then Becke [J. Chem. Phys. 159, 241101 (2023)] have developed a novel double hybrid density functional, "DH23," whose terms are based on good local physics. Its 12 coefficients are trained on the GMTKN55 (general main-group thermochemistry, kinetics, and noncovalent interactions) chemical database of Goerigk et al. [Phys. Chem. Chem. Phys. 19, 32184 (2017)]. The lowest GMTKN55 "WTMAD2" error to date for any hybrid or double hybrid density functional was obtained (1.73 kcal/mol for the revDH23 variant). Here, we simplify DH23 by introducing a dispersion damping scheme involving atomic numbers only and one global parameter. The resulting new functional, "DH24," performs as well as its predecessors. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: | Complementary Index |
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