Density functionals with broad applicability in chemistry

Accounts of Chemical Research
Yan Zhao, Donald G Truhlar

Abstract

Although density functional theory is widely used in the computational chemistry community, the most popular density functional, B3LYP, has some serious shortcomings: (i) it is better for main-group chemistry than for transition metals; (ii) it systematically underestimates reaction barrier heights; (iii) it is inaccurate for interactions dominated by medium-range correlation energy, such as van der Waals attraction, aromatic-aromatic stacking, and alkane isomerization energies. We have developed a variety of databases for testing and designing new density functionals. We used these data to design new density functionals, called M06-class (and, earlier, M05-class) functionals, for which we enforced some fundamental exact constraints such as the uniform-electron-gas limit and the absence of self-correlation energy. Our M06-class functionals depend on spin-up and spin-down electron densities (i.e., spin densities), spin density gradients, spin kinetic energy densities, and, for nonlocal (also called hybrid) functionals, Hartree-Fock exchange. We have developed four new functionals that overcome the above-mentioned difficulties: (a) M06, a hybrid meta functional, is a functional with good accuracy "across-the-board" for transition...Continue Reading

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Citations

May 5, 2011·Journal of Molecular Modeling·Tuanjai SomboonSupa Hannongbua
May 13, 2011·Journal of Molecular Modeling·Marcin Nowosielski, Marcin Hoffmann
May 31, 2012·Journal of Molecular Modeling·Simona MarinceanBabak Borhan
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Sep 8, 2012·Inorganic Chemistry·Tzvetan MihaylovKristine Pierloot

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