In 2025, the Theory and Simulation group (T&S) continued the execution of relevant projects for the group: MaX – Materials design at the eXascale, one of the fifteen European Centres of Excellence in high-performance computing (HPC) applications supported by the European High-Performance Computing Joint Undertaking (EuroHPC JU) and the Spanish State Research Agency (AEI). 

MaX (Materials design at the eXascale - www.max-centre.eu), one of the eight European Centres of Excellence in high-performance computing (HPC) Applications supported by the EU under its H2020 e-infrastructure funding programme. MaX supports developers and end users of advanced applications for materials simulations, design and discovery, and works at the frontiers of current and future HPC technologies. It brings together leading developers and users of materials applications, together with top experts in HPC. The project is in its third consecutive period, since 2015, and the current grant will end in December 2026. Work during 2025 was concentrated on adapting SIESTA for its execution in GPU-accelerated architectures. These will be the building blocks of the coming European pre-Exascale supercomputers financed by the European High-Performance Computing Joint Undertaking (EuroHPC JU), which are currently being commissioned in three HPC centers (BSC in Spain, CINECA in Italy and CSC in Finland).

INTERSECT (www.intersect-project.eu), a project focused on integrating materials simulation codes into an industry-class package for the design of electronic devices. The resulting IM2D framework —an interoperable material-to-device simulation platform— will integrate some of the most used open-source materials modelling codes (Quantum ESPRESSO and SIESTA) with models and modelling software for emerging devices (GinestraTM), via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, and its data-on-demand capabilities and apps interface.

NFFAEurope (www.nffa.eu), a project funded under the H2020-INFRAIA-2014-2015 call “Integrating and opening existing national and regional research infrastructures of European interest”. The NFFA (Nanoscience Foundries and Fine Analysis) is a platform for interdisciplinary research at the nanoscale, in which our group participates as an “installation” offering computational support for experimental users’ projects. During 2025, the group experienced an increase in the initially estimated budget, as the
number of approved projects rose from 5 to a total of 11. Within the framework of NFFAEurope, the T&S Group worked on several projects, including “Metal Coordination Polymers as gas sensing elements”, “Insightful Exploration into the Evolution of In-Situ Layered Double Metal Oxide Tribo-Phase of TiNAg Composite Coatings for Elevated Temperature Self-Lubricant Applications”, “Voltage-dependent adsorption energy barrier Of inhibitors as a possibLy new descripTor for corroSion efficiency - VOLTS”, “Unveiling the reaction mechanism of quasi-solid-state Li-O2 batteries using nano-sized MoS2-X @ CNT cathode Materials system”, “TRAIN – Lowdimensional
maTerials substRates for Advanced Innovative New sensing platforms”, and “Reactivity and magnetism in Fe-TCNB metallorganic network on gold-passivated ultrathin Co films on Au(111)”.