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Title

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

AuthorsSébilleau, D.; Natoli, Calogero R.; Hatada, Keisuke
Issue Date2011
PublisherElsevier
CitationComputer Physics Communications 182(12): 2567-2579 (2011)
AbstractWe 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.
URIhttp://hdl.handle.net/10261/53263
DOI10.1016/j.cpc.2011.07.012
Identifiersdoi: 10.1016/j.cpc.2011.07.012
issn: 0010-4655
Appears in Collections:(ICMA) Artículos
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