MsSpec

Multiple Scattering package for Spectroscopies using electrons to probe materials.

MsSpec
  1. Download and installation
  2. Introduction
  3. Features
  4. To do
  5. Funding
  6. Contributors
  7. Links to related codes

Download and installation

Go to   https://msspec.cnrs.fr
 

Introduction

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

 

Features

  • 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

To do

  • 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 ?)

 

Funding

  • 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.

Contributors

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 want to contribute to MsSpec, please contact me.

If you publish calculations performed with MsSpec, please cite :    
 

General framework :
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