Abinit Hands-on 2011 - Welcome

The motivation of this international school is to present some recent advances concerning the use of parallelism in ab initio electronic structure calculations, as implemented in the ABINIT package.

In the view of large systems study, the main drawback of ab initio electronic structure calculations is the computational cost: the size of the systems that can be simulated by ab initio methods remains small.

In the recent years however, the development of both High Performance Supercomputers and algorithms has extended the field of ab-initio calculations towards larger systems for ground state simulations (molecular dynamics, studies of defects, linear response) and excited states properties (GW, BSE..).

However, performing state of the art electronic structure calculations on HPC is not straighforward: Specific algorithms have to be used, some scientific developments or approximations are sometimes necessary. A good knowledge of both these new developments and the practical issues is thus necessary to carry out calculations for these systems.

The goal of the school is thus to make the link between, on one side, the theoretical framework and, on the other side, this practical know-how to extend standard electronic structure calculations to large systems.

The school will review the theoretical side and hands-on sessions will be proposed using the ABINIT software.

Hands-on sessions will benefit from the TGCC supercomputer resources Curie on hundreds of processors.

November 14-18, 2011

"Très Grand Centre de Calcul" (TGCC)

Paris (Bruyères-le-Châtel), France

Organizers:

Bernard Amadon, François Bottin, Sandra Boullier, François Jollet, Marc Torrent

CEA, DAM, DIF, F-91297 Arpajon, France