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 (Cobalt supercomputer at TGCC). Each participant will use several hundreds of processors for her/his 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.
- Quick introduction to Density Functional Theory and how to drive a Density Functional Theory (DFT) calculation with trustful results ?
From theory to practice.
- The best way to install abinit, on laptops and supercomputers (HPC) ?
- 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 ?
- 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):
- Electronic correlations (LDA+U, DMFT),
- Density Functional Perturbation Theory (DFPT),
- Energy Landscape Exploration (NEB, random searching, etc.),...
- Each theoretical lecture will be followed by a Hands-on session.
Bernard Amadon, Boris Dorado, Grégory Geneste, François Jollet, Marc Torrent
CEA, Bruyères-le-Châtel, France
Liege University (ULg), Belgium
- Xavier Gonze
Louvain-la-Neuve University (UCL), Belgium