Advanced SIESTA Workshop 2025
June 2, 2025 - June 5, 2025
Registration deadline: May 5, 2025
Location: Catalan Institute of Nanoscience and Nanotechnology, UAB Campus, Barcelona Area, Spain
Hosting node: CECAM-ES
Additional sponsors: Psi-k and MaX CoE
Organisers
- Catalina Coll (Institut Català de Nanociència i Nanotecnologia)
- José María Escartín Esteban (Catalan Institute of Nanoscience and Nanotechnology (ICN2))
- Roberta Farris (Institut Català de Nanociència i Nanotecnologia (ICN2))
- Federico Nicolás Pedron (Catalan Institute of Nanoscience and Nanotechnology (ICN2))
- Miguel Pruneda (Consejo Superior de Investigaciones Científicas (CSIC))
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.
References
[1] J. Soler, E. Artacho, J. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys.: Condens. Matter, 14, 2745-2779 (2002)
[2] A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. Mayo, S. Mohr, P. Ordejón, A. Postnikov, Y. Pouillon, M. Pruneda, R. Robles, D. Sánchez-Portal, J. Soler, R. Ullah, V. Yu, J. Junquera, The Journal of Chemical Physics, 152, (2020)
[3] X. He, N. Helbig, M. Verstraete, E. Bousquet, Computer Physics Communications, 264, 107938 (2021)
[4] F. Knoop, N. Shulumba, A. Castellano, J. Batista, R. Farris, M. Verstraete, M. Heine, D. Broido, D. Kim, J. Klarbring, I. Abrikosov, S. Simak, O. Hellman, JOSS., 9, 6150 (2024)
[5] C. Sanz-Navarro, R. Grima, A. García, E. Bea, A. Soba, J. Cela, P. Ordejón, Theor. Chem. Acc., 128, 825-833 (2010)
