TY - JOUR
T1 - MsSpec-1.0
T2 - A multiple scattering package for electron spectroscopies in material science
AU - Sébilleau, Didier
AU - Natoli, Calogero
AU - Gavaza, George M.
AU - Zhao, Haifeng
AU - Da Pieve, Fabiana
AU - Hatada, Keisuke
N1 - Funding Information:
An important part of this work was made within the framework of the LighTnet European network (2006–2010). Some other essential parts were made possible through the Chinese Academy of Sciences/Centre National de la Recherche Scientifique projects (2004–2006 and 2009–2010) with the groups of Wu Ziyu in BSRF (Beijing, China) and NSRL (Hefei, China). Part of this work was also supported by the National Natural Science Foundation of China (project No. 10905067 ).
PY - 2011/12
Y1 - 2011/12
N2 - 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 summary: 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, Queen's 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.
AB - 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 summary: 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, Queen's 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.
KW - Cross-sections
KW - Multiple scattering
KW - Spectroscopies
UR - http://www.scopus.com/inward/record.url?scp=80052341152&partnerID=8YFLogxK
U2 - 10.1016/j.cpc.2011.07.012
DO - 10.1016/j.cpc.2011.07.012
M3 - 学術論文
AN - SCOPUS:80052341152
SN - 0010-4655
VL - 182
SP - 2567
EP - 2579
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 12
ER -