EXTENDING THE FIELD OF AB INITIO NANOSCIENCE SIMULATIONS
WITH HIGH PERFORMANCE SUPERCOMPUTERS
Using ABINIT on hundreds to thousands of processors
November 14th to November 18th 2011
Tres Grand Centre de Calcul (Very Large Computing Center)
CEA - Bruyères le Châtel
South of Paris, France
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 (http://www.abinit.org).
Hands-on sessions wll benefit from the TGCC supercomputer resources on hundreds of processors.
*** Topics covered (all will focus on parallelism):
- - Introduction to parallelism and parallel algorithms
- Ground State Calculations (using plane-waves or wavelets)
- Molecular Dynamics
- Transition paths: Nudge Elastic Band and associated methods
- Excited States (GW, Bethe Salpeter Equation, ...)
- Density Functional Perturbation Theory
- Use of Graphics Accelerators (GPU) for DFT simulations
Bernard Amadon, François Bottin, François Jollet, Marc Torrent,
(CEA, DAM, DIF, F 91297 Arpajon, France)
*** Confirmed speakers (for lectures and Hands-on sessions):
B. Amadon, F. Bottin, F. Bruneval, F. Jollet, M. Giantomassi, X. Gonze, M. Torrent
Très Grand Centre de Calcul (Very Large Computing Center)
Bruyeres-le-Chatel is 30 km south of Paris
The school is open to students, postdocs and researchers. Candidates should register on the web site:
The registration fee of 350 euros covers lectures, accomodation and full board.
Registration will be confirmed according to availability and access conditions in a European Supercomputing Center.
Registration deadline: September 13th 2011