MSPHD: a full multiple scattering code for low energy photoelectron diffraction. R. Gunnella, F. Solal, D. Sebilleau, C.R. Natoli.

PROGRAM SUMMARY
Title of program: MSPHD
Catalogue identifier: ADMR
Ref. in CPC: 132(2000)251
Distribution format: tar gzip file
Operating system: open VMS, Unix
High speed store required: 1.5MK words
Number of bits in a word: 64
Number of lines in distributed program, including test data, etc: 11640
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.
Programming language used: Fortran
Computer: DEC 4100 (400Mhz) EV56 .

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

Method of solution:
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).

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

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