The program of the school has been designed mainly for people wishing to improve their skills in ab initio modeling with ABINIT. Newcomers are especially welcome.

Half of the time will be dedicated to hands-on sessions on a laptop with direct access to a Hight Performance Computer (Curie supercomputer at TGCC). Each participant will use several hundreds of  processors  for its training.


The CEA-Bruyères-le-Chatel “Condensed Matter” group is one of the main developer group of the ABINIT software, especially as regards High Performance Computing features.


Topics covered

Monday - January 30, 2017, afternoon

  • The best way to install abinit, on laptops and supercomputers (HPC) ?
  • Hands-on session

Tuesday - January 31, 2017

  • An introduction to Density Functional Theory and how to drive a Density Functional Theory (DFT) calculation with trustful results ?
    From theory to practice.
  • Hands-on sessions

Wednesday - February 1, 2017

  • How to speed-up and optimize a DFT calculation using hundreds to dozen of thousand of cpus and beyond ?
  • What are the best practices for accurate ab-initio molecular dynamics or structural relaxation simulations ?
  • Hands-on sessions

Thursday - February 2, 2017

  • What are the tricks to optimize a simulation (accuracy and efficiency)
  • What tools to use to quickly post-treat and analyze the results of a simulation ?
  • Advanced features (optional labs):  Dynamical Mean Field Theory (DMFT), Density Functional Perturbation Theory (DFPT), Path Integral Molecular Dynamics (PIMD),...
  • Hands-on sessions

Friday - February 3, 2017, morning

  • Advanced features (optional labs), continued...
  • Hands-on session



  • Bernard Amadon, Jordan Bieder, Boris Dorado, Grégory Geneste, François Jollet, Marc Torrent
    CEA, Bruyères-le-Châtel, France

  • Xavier Gonze
    UCL, Louvain-La-Neuve, Belgium