Download and installation
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.
- 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.
- D. Sébilleau (université de Rennes-1)
- C. R. Natoli (LNF-INFN, Frascati, Italie)
- 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 :
D. SÉBILLEAU, R. GUNNELLA, Z.Y. WU, S. DI MATTEO, and C.R. NATOLI,
« Full multiple scattering approach with complex potential in the interpretation of electron and photon spectroscopies »,
Journal of Physics: Condensed Matter, topical review, 18, 175-230 (2006)
Computer code :
D. SÉBILLEAU, C. R. NATOLI, G. M. GAVAZA, H. ZHAO, F. DA PIEVE and K. HATADA,
« MsSpec-1.0: A multiple scattering package for electron spectroscopies in material science »,
Computer Physics Communications, 182, 2567-2579 (2011)
Links to related codes
- The FDMNES code
- The MXAN code