ACCURATE DENSITY-FUNCTIONAL CALCULATIONS OF CORE XPS SPECTRA - SIMULATING CHEMISORPTION AND INTERMOLECULAR EFFECTS ON REAL SYSTEMS

We present recent methods based on the density functional theory of el ectronic structures in which computed CEBEs are in remarkable agreemen t with experiment, with average absolute deviations from experiment of the order of 0.2-0.3 eV. These procedures take advantage of the speed and CPU time scaling of DFT as a function of system size: they are co mputationally tractable, even for surprisingly large systems such as c ondensed phases or molecules chemisorbed on metallic surfaces. Two exa mples are examined herein to illustrate this point. (C) 1998 Elsevier Science B.V.