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Manuscript Title: Molecular t-matrices for Low-Energy
Electron Diffraction
(TMOL v1.1) | ||

Authors: Maria Blanco-Rey, Pedro de Andres, Georg Held, David A. King | ||

Program title: TMOL | ||

Catalogue identifier: ADUF_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 161(2004)166 | ||

Programming language: FORTRAN-90/95 (Compaq True64 compiler, and Intel Fortran
Compiler 7.0 for Linux). | ||

Computer: Alpha ev6-21264 (700Mhz) and Pentium-IV. | ||

Operating system: Digital UNIX V5.0 and Linux (Red Hat 8.0). | ||

RAM: minimum 64 Mbytes, it can grow to more depending on
the system considered. | ||

Word size: 64 and 32 bits | ||

Keywords: Low-Energy Electron Diffraction, Multiple-Scattering, Molecular t-matrix, Non-diagonal t-matrix. | ||

Classification: 7.2. | ||

Nature of problem:We describe the FORTRAN-90 program TMOL (v1.1) for the computation of non-diagonal scattering t-matrices for molecules or any other poly-atomic sub-unit of surface structures. These matrices can be used in an standard Low-Energy Electron Diffraction program, such as LEED90 or CLEED. | ||

Solution method:A general non-diagonal t-matrix is assumed for the atoms or more general scatterers forming the molecule. The molecular t-matrix is solved adding the possible intramolecular multiple scattering events using Green's propagator formalism. The resulting t-matrix is referred to the mass centre of the molecule and can be easily translated with these propagators and rotated applying Wigner matrices. | ||

Running time:Calculating the t-matrix for a single energy takes a few seconds. Time depends on the maximum angular momentum quantum number, l, and the number of
scatterers in the molecule, _{max}N. Running time scales
as l and ^{6}_{max}N.^{3} | ||

References: | ||

[1] | S. Andersson and J.B. Pendry, J. Phys. C: Solid St. Phys., 13(1980)3547 | |

[2] | A. Gonis and W.H. Butler, Multiple Scattering in Solids, (Springer, 2000) |

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