CECAM - Advanced SIESTA Workshop 2025Advanced SIESTA Workshop 2025

The unique advantages of the SIESTA method[1][2] allow for the exploration of boundaries that are hard to be achieved by other DFT approaches. In this Workshop, we will showcase and discuss state-of-the-art research that relies on SIESTA and its interfaces with other computational tools.

Examples of these include the calculation of advanced magnetic properties (relying on TB2J[3]), thermal conductivity (via TDEP[4]), electrochemical processes (via SIESTA's own QM/MM interface[5]), potential energy surface explorations (with SIESTA/LUA) and electron-phonon coupling phenomena (with the elph interface). The usage of SIESTA in exascale and pre-exascale systems will be discussed, covering different technologies available for the calculation of electronic properties with tens of thousands of atoms. We will also include a discussion on how machine learning technologies intertwine with SIESTA, be it as a means to accelerate and improve calculations, or to use SIESTA as a provider for training data in other neural network approaches.

In this 3-day workshop, experts on the different topics will showcase current advances on their respective areas while also providing guidelines and opening the discussion for new approaches and ideas. A few selected sessions will also include short hands-on sections to further exemplify their capabilities.

Advanced SIESTA Workshop 2025

Location: Catalan Institute of Nanoscience and Nanotechnology, UAB Campus, Barcelona Area, Spain

Organisers

References