Siesta: Code of the month

The 12th code of the month public session will be on December 11th, 2024 with a presentation by MaX CoE, about “SIESTA: a DFT code for large-scale computational material science in HPC environments”

Please register using the link below.
https://attendee.gotowebinar.com/register/2449943246926877273
After registering, you will receive a confirmation email containing information about joining the webinar.

Siesta and Computational Materials Science

Computational materials science has experienced 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. They also create challenges in making computational codes able to use the potential of these infrastructures.

In this webinar, we will give a general view of the background of how computational materials science meets these challenges. We begin by formulating the problem at its most basic level. Then place it within the context of modern HPC machines.

Then, we 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.

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