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Manuscript Title: MSPHD: a full multiple scattering code for low energy photoelectron diffraction.
Authors: R. Gunnella, F. Solal, D. Sebilleau, C.R. Natoli
Program title: MSPHD
Catalogue identifier: ADMR_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 132(2000)251
Programming language: Fortran.
Computer: DEC 4100 (400Mhz) EV56.
Operating system: open VMS, Unix.
RAM: 1.5M words
Word size: 64
Keywords: Photoelectron, Diffraction (PD), Surface structure, Surface, Solid state physics, Surface crystallography, Multiple scattering, Electron spectroscopy, Reconstructed surfaces, Core levels, Photoemission, Surface core level shift.
Classification: 7.2.

Nature of problem:
Calculation of angle resolved and/or photon energy dependent photoemission from clean and adsorbed surfaces.

Solution method:
Implementation of the full multiple scattering theory with muffin-tin complex potential from self-consistent atomic charge densities to the solution of the Schrodinger equation of a photoelectron detected in a particular direction by a high energy/angular resolution electron analyser. The multiple scattering problem is solved by inversion of a symmetric complex matrix by means of the NAG Fortran package (subroutines F07QRF and F07QSF) and or by the equivalent LAPACK ones (subroutines ZSPTRS and ZSPTRF).

Emission from s, p, d and f states only implemented.

Running time:
For the test case 32 seconds on a DEC 4100 (400Mhz) EV56.