Theory and Simulation

Group Leader: Pablo Ordejón

Main Research Lines

  • Development of theoretical methods, numerical algorithms and simulation tools for atomic-scale simulations: towards massive HPC facilities

  • Computational tools: SIESTA development and its connection with other codes and computational infrastructures like AiiDA

  • First-principles simulations at the nanoscale

  • Physical properties and chemical processes in materials

In 2019 we have continued to focus much of our efforts on work related to the MaX Centre, 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. It was initially based on the collaboration of 13 teams, including five research groups, including the ICN2 Theory and Simulation Group, which focuses on enhancing the capabilities of the SIESTA package and develop new methodologies for industrial applications of simulation tools in materials science. After a first period of three years (2015-2018), the grant was renewed for the 2018-2021 term, with an increased budget and the incorporation of new groups and codes to the team.

We have continued improving the modularity and efficiency of the SIESTA and its modules, and we have been working on the integration with materials computational infrastructures like AiiDA, for which we have developed a SIESTA plugin, and workflows for the automatic calculation of certain properties of materials.

We have also started working on a new EU-funded Project, INTERSECT focused on integrating materials simulation codes into an industry-class package for the design of electronic devices. INTERSECT leverages European leadership in materials’ modelling software and infrastructure to provide industry-ready integrated solutions that are fully compliant with a vision of semantic interoperability driven by standardized ontologies. 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. API-compliance with established standards will allow pipelines to and from public repositories, and embedding into the front-end of materials hubs, such as MarketPlace, while testing, validation, and standardization will take place together with the industrial partners.

The group has continued its participation in NFFAEurope, 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.

Finally, on January 2019 we also started a new project financed by the Spanish Ministry (PGC2018-096955-B-C43), entitled “SIESTA and its interoperability for new challenges in atomistic simulations”. The project continues the long-standing collaboration with groups at ICMAB, Universidad Autónoma de Madrid, Nanogune and Universidad de Cantabria for the development of SIESTA and its application to different problems in materials science and nanoscience.

Group Leader

Pablo Ordejón

Distinguished Researcher, Group Leader and Director

Prof. Ordejón earned his degree in physics (1987) and PhD in science (1992) at the Universidad Autónoma de Madrid. He worked as a postdoctoral researcher at the University of Illinois at Urbana-Champaign (USA) from 1992 to 1995, and as assistant professor at the Universidad de Oviedo from 1995 to 1999. In 1999, he obtained a research staff position at the Institut de Ciència de Materials de Barcelona of the Consejo Superior de Investigaciones Científicas (CSIC). In 2007 he moved to the former CIN2 (now ICN2) as the leader of the Theory and Simulation Group, where he is currently a CSIC Research Professor. Since July 2012 he has served as director of the ICN2.

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