Computation of photoelectron and Auger-electron diffraction III. Evaluation of angle-resolved intensities PAD3 Original Research Article

In this paper, we describe the third part of a suite of computer programs for the computation of Auger- and photoelectron diffraction intensities, using the so-called concentric shell algorithm (CSA). The function of the present program is to calculate the diffraction intensities capable of being measured in a variety of different experimental configurations. The present program takes as its input the cluster transmission matrix calculated in the second part of this sequence of programs, as well as the spherical wave amplitudes of the atomic photoemission process, and other input specifying the type of experiment. The output of this program is a file containing the diffraction intensities in a form for direct comparison with experimental results.