MsSpec

Multiple Scattering package for Spectroscopies using an electron to probe the material. Released version: MsSpec-1.0

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

Download

To download MsSpec, you have to subscribe to our mailing-list by contacting me.

 

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

Installation

Please read the Installation notes

 

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 (Ibnou-Zohr University, Morocco): Rehr-Albers
  • M. Gavaza (Université de Rennes-1, now Institute of High performance computing, Singapore): Symmetrization
  • Zhao Haifeng (Université de Rennes-1, now Beijing Synchrotron Radiation Facility): correlation expansion
  • F. Da Pieve (University Roma 3, now UCL, Louvain-la neuve, Belgium): APECS
  • Wang Junyue (Beijing Synchrotron Radiation Facility): GUI
  • Li Enrong (Beijing Synchrotron Radiation Facility): GUI
  • K. Hatada (LNF-INFN and Université de Rennes-1, now CSIS-Universidad de Zaragoza, Spain): Parallelization, non muffin-tin
  • L. Frein (Université de Rennes-1): artwork
  • A. Carré (Université de Rennes-1): web site
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