Convergence of the Binding Energy of Oxygen on Cu(100): A Cautionary Tale for Computational Chemists Using Periodic Bound Conditions

摘要

The convergence of the binding energy of oxygen on Cu(100) as a function of the k-points, energy cutoff for the inclusion of plane waves, surface model, and oxygen coverage IS Studied. Overall the convergence is good, with all accuracy of 0.1 eV obtained for an affordable level of treatment. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 357-361, 2009*