Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] admr_v1_0.tar.gz(99 Kbytes)|
|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.|
Nature of problem:
Calculation of angle resolved and/or photon energy dependent photoemission from clean and adsorbed surfaces.
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.
For the test case 32 seconds on a DEC 4100 (400Mhz) EV56.
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