"SIESTA: a DFT code for large scale computational material science in HPC environments". Presentation by Pablo Ordejón, founder developer of SIESTA.
Date: December 11, 12:00–13:00 (EET)
Computacional materials science has experience a huge progress since the beginning of this century, due to the combination of the steady increase of the computational power of the HPC centers, and the advances in the theoretical approaches to solve the basic underlying quantum-mechanical equations. Current pre-exascale and near-future exascale HPC capabilities offer tremendous opportunities for scientific breakthroughs, but also formidable challenges in making computational codes able to use the potential of these infrastructures. In this webinar, I will give a general view of the background of how computational materials science meets these challenges, starting from the basic formulation of the problem, and the ways this is put in the context of current HPC machines. Then, I will describe SIESTA, a code for atomistic materials science simulations, which is specially designed for efficiency in dealing with systems with a very large number of atoms. I will describe our efforts to make SIESTA ready for the current and future HPC infrastructures, and the prospects for future developments of the code and this scientific area in general.