C. Bureau et Dp. Chong, ACCURATE DENSITY-FUNCTIONAL CALCULATIONS OF CORE XPS SPECTRA - SIMULATING CHEMISORPTION AND INTERMOLECULAR EFFECTS ON REAL SYSTEMS, Journal of electron spectroscopy and related phenomena, 88, 1998, pp. 657-663
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.