MsSpec-1.0: A multiple scattering package for electron spectroscopies in material science

• Published in: Computer physics communications 2011-12, Vol.182 (12), p.2567-2579
• Main Authors: Sébilleau, Didier, Natoli, Calogero, Gavaza, George M., Zhao, Haifeng, Da Pieve, Fabiana, Hatada, Keisuke
• Format: Article
• Language: English
• Subjects: Auger electron spectroscopy; Condensed Matter; Cross sections; Electron diffraction; Libraries; Materials Science; Mathematical analysis; Multiple scattering; Packages; Photoelectrons; Physics; Scattering; Spectroscopies
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2011.07.012

We present a multiple scattering package to calculate the cross-section of various spectroscopies namely photoelectron diffraction (PED), Auger electron diffraction (AED), X-ray absorption (XAS), low-energy electron diffraction (LEED) and Auger photoelectron coincidence spectroscopy (APECS). This package is composed of three main codes, computing respectively the cluster, the potential and the cross-section. In the latter case, in order to cover a range of energies as wide as possible, three different algorithms are provided to perform the multiple scattering calculation: full matrix inversion, series expansion or correlation expansion of the multiple scattering matrix. Numerous other small Fortran codes or bash/csh shell scripts are also provided to perform specific tasks. The cross-section code is built by the user from a library of subroutines using a makefile. Program title: MsSpec-1.0 Catalogue identifier: AEJT_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEJT_v1_0.html Program obtainable from: CPC Program Library, Queenʼs University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 504 438 No. of bytes in distributed program, including test data, etc.: 14 448 180 Distribution format: tar.gz Programming language: Fortran 77 Computer: Any Operating system: Linux, MacOs RAM: Bytes Classification: 7.2 External routines: Lapack ( http://www.netlib.org/lapack/) Nature of problem: Calculation of the cross-section of various spectroscopies. Solution method: Multiple scattering. Running time: The test runs provided only take a few seconds to run. ► Multiple scattering code for electron spectroscopies. ► 5 spectroscopies: PED, AED, XAS, LEED, APECS. ► 3 algorithms to compute the cross-section. ► Micro-GUI based on Zenity.