Computer Science – Performance
Scientific paper
Aug 2004
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2004jpca..108.7621a&link_type=abstract
Journal of Physical Chemistry A, 2004, 108 (37), pp 7621-7636
Computer Science
Performance
6
Scientific paper
The performance of 39 different LDA, GGA, meta-GGA, and hybrid density functionals has been evaluated, for calculating forward and reverse barrier heights of 10 gas-phase reactions involving hydrogen. The reactions are all relevant to astrochemistry. Special focus is put on the applicability of DFT for calculating the rates of corresponding surface hydrogenation reactions that are relevant to the chemistry of ice-coated interstellar grains. General trends in the performance of the density functionals for reactions involving H atoms, H2, and OH are discussed. The OH+CO reaction is shown to be a very problematic case for DFT. The best overall performance is found for the hybrid density functionals, such as MPW1K, B97-1, B97-2, and B1B95. For several reactions, the HCTH GGA functionals and the VS98 and OLAP3 meta-GGA functionals also give results that are almost as good as those of the hybrid functionals.
Andersson Stefan
Grüning Myrta
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