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

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)