Density functional theory (DFT) is widely used in surface science, but for some properties the predictions depend strongly on the approximation used for exchange–correlation energy. We note recent suggestions that the widely used generalized gradient approximation (GGA) is inferior to the local density approximation (LDA) for the surface formation energy σ of both transition metals and oxides. ...

A computational approach is presented for prediction and interpretation of core-level spectra of complex molecules. Applications are presented for several isolated organic molecules, sampling a range of chemical bonding and structural motifs. Comparison with gas phase measurements indicates that spectral lineshapes are accurately reproduced both above and below the ionization potential, without...