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 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.