Development of density functionals for thermochemical kinetics.

By A. Daniel Boese, Jan M. L. Martin. Journal of Chemical Physics, 2004

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A density functional theory exchange-correlation functional for the exploration of reaction mechanisms is proposed. This functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for transition state barriers but, unlike previous attempts at such a functional, this improved accuracy does not come at the expense of equilibrium properties. This makes it a general-purpose functional whose domain of applicability has been extended to transition states, rather than a specialized functional for kinetics. The improvement in BMK rests on the inclusion of the kinetic energy density together with a large value of the exact exchange mixing coefficient. For this functional, the kinetic energy density appears to correct "back" the excess exact exchange mixing for ground-state properties, possibly simulating variable exchange.

Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/10f8a2aa07ccdaa343aeba10713c145ce3cb6876

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In Atomic and Molecular Physics, and Optics

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Citations in the corpus

• Orbital-dependent density functionals: Theory and applications (2008, background): “…of such functionals, especially for transition metal chemistry, is still difficult, but steady progress is being made Boese and Handy, 2002; Boese and Martin, 2004; Zhao and Truhlar, 2004, 2005a, 2005b, 2006; Zhao et al., 2004, 2005, 2006; Boese et al., 2005; Proynov and Thakkar, 2006;…”
• Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, neutral): “ B86P86c 1986 [25,161] GGA 0 B86PW91c 1991 [18,25] GGA 0 B97-3 2005 [162] GH-GGA 26.93 B97-D 2006 [137] GGA+D 0 B98 1998 [163] GH-GGA 21.98 BB1K 2004 [164] GH-mGGA 42 BLYP 1988 [26,29] GGA 0 BMK 2004 [165] mGGA 42 BP86 1988 [26,161] GGA 0 BPW91 1991 [18,26] GGA 0 CAM-B3LYP 2004 [53] RSH-GGA 19–65 GV”