A FORTRAN-90 Low-Energy Electron Diffraction program (LEED90 v1.1)

Published: 15 August 2004| Version 1 | DOI: 10.17632/8ks43djgyb.1
Maria Blanco-Rey, Pedro de Andres, Georg Held, David A. King


Abstract We describe a FORTRAN-90 program to compute low-energy electron diffraction I(V) curves. Plane-waves and layer doubling are used to compute the inter-layer multiple-scattering, while the intra-layer multiple-scattering is computed in the standard way expanding the wavefield on a basis of spherical waves. The program is kept as general as possible, in order to allow testing different parts of multiple-scattering calculations. In particular, it can handle non-diagonal t-matrices describing the ... Title of program: LEED90 Catalogue Id: ADUE_v1_0 Nature of problem We describe the FORTRAN-90 program LEED90 (v1.1) to compute dynamical I(V) curves using layer-doubling. The program has been designed to be able to take, as an option, input from non-diagonal t-matrix, e.g. representing a molecule, temperature corrections for anisotropic/anharmonic vibrations, or non-spherical muffin-tin potentials. Versions of this program held in the CPC repository in Mendeley Data ADUE_v1_0; LEED90; 10.1016/j.cpc.2004.05.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics