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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.
The workshop will take place in the Catalan Institute of Nanoscience and Nanotechnology (ICN2), which is located in the Bellaterra Campus of Universitat Autònoma de Barcelona, just across the Fire Station (see ICN2 location).
All the talks, round tables, and hands-ons will take place in the ICN2 Seminar Room (floor -1). No desktops will be provided - participants must bring their own laptops to follow the practical sessions. There will be enough electrical sockets to allow all participants to keep their laptops connected to the electrical network throughout the sessions.
For detailed information about the programme, the poster session, and the software that will be used in the hands-ons, please see the Sessions page.
Persons interested in registering for the School need to apply through the “Participate” tab of the CECAM workshop web page.
The deadline for applications is the 7th April 2025. Acceptance decisions will be communicated by the 11th April.
Queries about the school should be addressed to workshop-2025@siesta-project.org.
This event is a CECAM Flagship Workshop, and is supported by Psi-k and the MaX Centre of Excellence.
[1] José M Soler, Emilio Artacho, Julian D Gale, Alberto García, Javier Junquera, Pablo Ordejón, and Daniel Sánchez-Portal: “The SIESTA method for ab initio order-N materials simulation”, Journal of Physics: Condensed Matter 14(11), 2745 (2002).
[2] Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, et al: “Siesta: Recent Developments and Applications”, Journal of Chemical Physics 152 (20), 204108 (2020).
[3] Xu He, Nicole Helbig, Matthieu J. Verstraete, and Eric Bousquet: “TB2J: A python package for computing magnetic interaction parameters”, Computer Physics Communications 264, 107938 (2021).
[4] Florian Knoop, Nina Shulumba, Aloïs Castellano, J. P. Alvarinhas Batista, Roberta Farris, Matthieu J. Verstraete, Matthew Heine, David Broido, Dennis S. Kim, Johan Klarbring, Igor A. Abrikosov, Sergei I. Simak, and Olle Hellman: “TDEP: Temperature Dependent Effective Potentials”, Journal of Open Source Software 9(94), 6150 (2024).
[5] Carlos F. Sanz-Navarro, Rogeli Grima, Alberto García, Edgar A. Bea, Alejandro Soba, José M. Cela, and Pablo Ordejón: “An efficient implementation of a QM–MM method in SIESTA”, Theoretical Chemistry Accounts 128, 825 (2010).