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Development of Novel Density Functionals for Thermochemical Kinetics | | A. Daniel Boese
; Jan M. L. Martin
; | | Date: |
31 May 2004 | | Journal: | Journal of Chemical Physics 121, 3405-3416 (2004) DOI: 10.1063/1.1774975 | | Subject: | Chemical Physics; Computational Physics | physics.chem-ph physics.comp-ph | | Abstract: | A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new 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. | | Source: | arXiv, physics/0405158 | | Services: | Forum | Review | PDF | Favorites | |
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