First-principles simulations of materials with SIESTA

CECAM Flagship School, 28th June - 2nd July 2021 (online)


The school is aimed at students and researchers from different disciplines who already use, or plan to use, first-principles techniques to simulate properties of matter at the atomic scale. In particular, the school will focus on the SIESTA method [1,2]. Participants will learn its essential theoretical foundations, and how to use the SIESTA code effectively. Pre- and post-processing tools will also be presented. The format of the school (completely online) allows for a flexible offering of modules of different levels, from basic to advanced, so that participants can adapt their syllabus. In addition, the material prepared for the school will be integrated into the corpus of SIESTA documentation, which will remain available for continuous learning.


The School will be formally held in the week of June 28 – July 2nd, 2021, but the week before participants are expected to watch pre-recorded lectures, prepare their local computer setup, and work on simple exercises. Throughout the School week, live meetings will be offered in two tracks (morning and afternoon in Central-European Time) to try to adapt to an audience distributed over different time zones, and will consist of reviews of relevant concepts (with Q&A sections) and guided hands-on exercises.

An online support forum will be open before, during, and for some time after the canonical school dates to provide further guidance, to answer questions, and to facilitate discussions between school students and tutors.

Course materials

The materials for the school will consist of:


The live sessions of the school will take place from 09:30 to 12:30 CEST (Track A) and from 16:00 to 19:00 CEST (Track B), with breaks. It is expected that two modules will be covered in each session.

Background lectures and hands-on modules will cover an assortment of topics, from basic and fundamental to advanced. Students focusing on basic to medium level topics will be able to work on the relevant modules throughout the school. More advanced students will be able to work on their own selection of topics (although real-time support to specific topics might be limited to specific sessions of the school).


Persons interested in registering for the School need to submit two registration forms:

Apart from basic identification and affiliation data, prospective students will be asked to provide a brief statement of motivation, a very brief CV (one paragraph), and indications of preferences for topics.

Please submit both forms, persons who only apply through only one of the two forms will not be accepted to the school.

Due to our finite resources, we can only handle a finite number of students in the live sessions, and hence we must limit the number of officially registered participants. Nevertheless, the material and some forum channels will be available at a later date also for those not officially admitted to the school.

The deadline for applications is the 4th June 2021. We will communicate our acceptance decisions by the 11th June. Accepted participants will be given access to the materials starting on the 21st June.



Queries about the school should be addressed to school-2021@siesta-project.org.


This school is supported by CECAM and the MaX Centre of Excellence.


[1] José M Soler, Emilio Artacho, Julian D Gale, Alberto García, Javier Junquera, Pablo Ordejón, Daniel Sánchez-Portal: “The SIESTA method for ab initio order-N materials simulation”, Journal of Physics: Condensed Matter 14 (11), 2745-2779 (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).