Abstract
Error estimation and validation of computational trend studies in heterogeneous catalysis
Thomas Bligaard
Stanford University
Methods for improving the reliability and analyzing the errors in computational trend studies in heterogeneous catalysis are presented. A fitting methodology for empirical exchange-correlation functionals which reproduces catalysis-relevant benchmark properties reasonably while allowing for quantitative error estimates is presented together with models allowing the inclusion of adsorbate-adsorbate interactions in mean-field microkinetics.
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