A FORTRAN-90 low-energy electron diffraction program (LEED90 v1.1)

Blancorey, M., de Andres, P., Held, G. and King, D. (2004) A FORTRAN-90 low-energy electron diffraction program (LEED90 v1.1). Computer Physics Communications, 161 (3). pp. 151-165. ISSN 0010-4655 doi: 10.1016/j.cpc.2004.05.002

Abstract/Summary

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 scattering of non-spherical potentials, anisotropic vibrations, anharmonicity, etc. The program does not use old FORTRAN flavours, and has been written keeping in mind the advantage for parallelism brought forward by FORTRAN-90.