Severo Ochoa Programme 2018-2022 Pillar 2: Enabling Platforms - Modelling and simulation
The ICN2’s competence in multiscale simulation has allowed the development of a comprehensive, internationally recognised portfolio of realistic modelling tools for materials and devices. The platform provides state-of-the-art ab-initio and transport calculations, combined with the generation of realistic models of complex nanomaterials, to provide theoretical support for the analysis of experimental results and to inspire new experiments.
Highlights
MaX European Centre of Excellence
The ICN2 continues its fruitful participation in MAX (MAterials design at the eXascale), an European Centre of Excellence which enables materials modelling, simulations, discovery and design at the frontiers of the current and future High Performance Computing (HPC) and data analytics technologies.
SIESTA program for advanced materials simulation
ICN’s researchers have contributed to the development of the SIESTA code, which allows treating large systems with first principles electronic-structure methods. It permits both quick exploratory calculations and highly accurate simulations.
The two groups constituting the Modelling and Simulation platform are international references in their fields, making crucial methodological contributions.
The research priorities that have been identified are the enhancement of predictive modelling techniques for energy and health, the development of quantum technologies, the continued study of spin transport physics, and the in-house development of codes to support nanomaterial simulations with high performance computing (HPC).
The specific actions planned include collaborating with leading institutions as well as maintaining and optimising the ICN2’s distributed HPC cluster.
Prof. Stephan Roche
Leader of the ICN2 Theoretical and Computational Nanoscience Group