ICN2 Hosts SIESTA Advanced Workshop as Part of the European “MaX” Project

by Chema Arcos

The event brought together leading international experts in materials modelling and high-performance computing (HPC), and also served to celebrate the 30th anniversary of the open-source SIESTA code.

From 2 to 5 June, ICN2 hosted the 'SIESTA Advanced Workshop', an international meeting on materials simulation using open-source tools. The event took place within the framework of the “MaX” (MAterials design at the eXascale) project, in which ICN2 is an active member alongside other international research centres. The project focuses on developing the design, modelling and simulation of new materials through advanced computing and data analysis.

During the event, participants shared advances and cutting-edge applications of the SIESTA code, which is one of the most widely used in computational physics and a lighthouse code of the MaX project. The workshop was organised by Drs Catalina Coll, Roberta Farris, Federico Pedron, José María Escartín and Miguel Pruneda, all affiliated with ICN2. Other ICN2 researchers participated in different talks, hands-on sessions and round tables, including Dr Ernane de Freitas Martins, Dr Pol Febrer, Sara Navarro, and CSIC Prof. Pablo Ordejón, Director of ICN2 and Head of the Theory and Simulation Group.

SIESTA is a widely used software for simulating materials and molecules. It can perform a variety of tasks, such as geometry optimisation, molecular dynamics, electronic structure analysis, and transport property calculations. Its high efficiency makes it an essential tool in both academia and industry.

The workshop also included a surprise celebration to mark the 30th anniversary of SIESTA, paying tribute to its founders and the project's evolution since its launch. Those honoured included Prof. Pablo Ordejón, Prof. Emilio Artacho (NANOGUNE), Prof. José Soler (UAM), Prof. Junquera (University of Cantabria), Dr Alberto García (ICMAB) and Prof. Daniel Sánchez-Portal (CSIC). All of them have played a key role in developing this tool.

Latest SIESTA updates

Additionally, an updated version of the code, 5.4.0, has recently been released, introducing significant enhancements to functionality and performance. This update positions SIESTA as an even more modern, powerful, and user-friendly tool for materials science.

This workshop provided a valuable opportunity to reinforce scientific collaboration in the field and highlight the excellence of the work carried out by MaX project researchers, several of whom are ICN2 members.