Description:

The aim of this workshop is to present some of the most used codes in the field of the material sciences and to show their exploitation in the HPC context. The workshop aims to share the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. Keynote lectures will present the MaX flagship codes: Quantum ESPRESSO, Yambo, Fleur, Siesta, SIRIUS and the AiiDA framework and will show challenges in material sciences that can benefit from the usage of HPC facilities. The attendants will learn the different techniques and their implementation in the above-mentioned codes and the results that can be obtained on the most recent HPC architectures, with a look forward to the new incoming technologies. A particular focus will be put on the next technological developments and on the possibilities that will be opened to material scientists. Space will be available for discussions and interactions with the lecturers.

Topics:

The workshop will focus on state-of the art of the different HPC architecture and on the MaX flagship codes, Quantum ESPRESSO, Yambo, Fleur, Siesta, SIRIUS and the AiiDA framework. The exploitation of these codes, and their implemented algorithms, on the present and upcoming HPC architectures will be presented and discussed.

Target Audience:

Computational scientists

Pre-requisites:

Academic and industrial researchers, software developer which use / are planning to use / develop codes for material sciences.