Calculation of the renormalised electron scattering matrix of a molecule adsorbed on a crystal surface
Description
Title of program: TAUMOL Catalogue Id: AAXA_v1_0 Nature of problem The purpose of this program is to evaluate a quantity required in the calculation of diffuse low energy electron diffraction (LEED) intensities from disordered adsorbates on crystal surfaces. Pendry and Saldin pointed out that such a calculation can be split into three steps: in the first all the scattering paths of the electron prior to its first encounter with the adsorbate are evaluated; in the second the paths between the electron's first encounter and its last with the adsorbate are calcula ... Versions of this program held in the CPC repository in Mendeley Data AAXA_v1_0; TAUMOL; 10.1016/0010-4655(87)90040-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)