Computation of photo-electron and Auger-electron diffraction II. Multiple scattering cluster calculation PAD2

Abstract In this paper, we describe the second (PAD2) of the suite of computer programs for the calculation of angle-resolved photo- or Auger-electron diffraction intensities, using a concentric-shell algorithm (CSA). The function of the present program is to evaluate the scattering matrix that relates the wavefunction of an electron immediately after its emission from an atomic core to the wavefield that may be detected outside a sample, using an angular-momentum expansion centered on the emitter ato... Title of program: PAD2 Catalogue Id: ADIA_v1_0 Nature of problem The program PAD2 evaluates the transmission matrix relating the wavefunction of an electron immediately after its emission from an atom to its wavefunction outside a sample, where it may be detected. This matrix is expressed in an angular-momentum basis centered on the emitting atom. Versions of this program held in the CPC repository in Mendeley Data ADIA_v1_0; PAD2; 10.1016/S0010-4655(98)00031-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)