MsSpec

Go to https://msspec.cnrs.fr

MsSpec is a Fortran package to compute the cross-section of several spectroscopies involving one (or more) electron(s) as the probe. It provides a command line and a user interface that also controls external software such as a molecular viewer, a 2D/3D plotter, etc.
Available spectroscopies:

• Photoelectron diffraction
• Auger electron diffraction
• Low energy electron diffraction
• X-Ray absorption spectroscopy
• Auger Photoelectron coincidence spectroscopy

• Generation of a cluster starting from the Bravais lattice
• Different types of relaxation/reconstruction/buckling
• Internal generation of the potential using a superposition of atomic potential with several choices for the exchange and correlation potential
• External reading of a potential generated by an electronic structure code (only LMTO available at present)
• Azimuthal, polar, full-angle, energy variations
• Stereographic projections
• Cross-section computed using either a matrix inversion approach (low energies), a series expansion (high energies) or a correlation expansion (any energy)
• Possibility to generate also the amplitudes in addition to the cross-sections
• Parallel version automatically generated whenever requested (MPICH2-based)
• Spin version available for photoelectron diffraction only

• Implement the translations for the buttons of the GUI
• Write a script to run a few test calculations and deduce from them an estimate of the CPU time for a given input data file
• New features to be added in future versions :
  • non muffin-tin case
  • more realistic surface barrier
  • spin-polarization for all spectroscopies
  • importation of potential from AbInit, Wien2k, … in phagen
  • minimization loop (both local and global)
  • Fourier/wavelet transformation for energy variations
  • new spectroscopies : EELS, REXS, STM,…
  • spectroscopies involving extended states
  • new algorithms to compute MS : partitioning, local bases (screened SW ?)

• LighTnet european network (2006-2010)
• Soutien aux initiatives européennes (Conseil régional de Bretagne 2008-2009)
• CNRS/Chinese Academy of Sciences Projects : 2004-2006, 2009-2010 with Wu Ziyu’s groups in the synchrotron radiation centers in Bejing and Hefei.
• Ph D. grants: French Embassy in Romania, French Embassy in China.

Main developpers

• D. Sébilleau (université de Rennes-1)
• C. R. Natoli (LNF-INFN, Frascati, Italie)

Other contributors

• D. Agliz (Université Ibnou-Zohr, Agadir, Morocco): contribution to the implementation of the Rehr-Albers method
• M. Gavaza (City University, Hong Kong): symmetrized form of the multiple scattering series
• F. Da Pieve (Università di Roma 3): implementation of the Auger case into phagen scf.f and contribution to the implementation of the APECS cross-section
• K. Hatada (LNF-INFN, Italy): help to write up the makefile that generates the spec.f code and implementation of the parallel version. Implementation of the non muffin-tin routines into phagen scf.f and into spec.f.
• H.F. Zhao (BSRF, Beijing, China and Université de Rennes-1, France): correlation expansion.
• J.-Y. Wang (BSRF, Beijing, China): Graphical User Interface.
• E.-R. Li (BSRF, Beijing, China): Graphical User Interface.
• L. Frein (Université de Rennes-1, France): artwork for the Graphical User Interface.
• A. Carré (Université de Rennes-1, France): previous Website
• P. Le Meur (Université de Rennes-1, France): Python interface
• S. Tricot (Université de Rennes-1, France): Python interface, website, online tutorials and documentation
• P. Schieffer (Université de Rennes-1, France): XPD related improvements

If you publish calculations performed with MsSpec, please cite :

• The FDMNES code
• The MXAN code