MsSpec

Multiple Scattering package for Spectroscopies using an electron to probe the material

  • Released version: MsSpec-1.0

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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

More informations in the Users guide (pdf)

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.

ToDo

  • 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

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