Date: 22 March 2021 to 26 March 2021
Location: online

The EuroHPC Summit Week (EHPCSW) 2021 will gather the main European HPC stakeholders from technology suppliers and HPC infrastructures to scientific and industrial HPC users in Europe. Within the EHPCSW 2021, PRACE organises the eighth edition of its Scientific and Industrial Conference (PRACEdays21) that will bring together experts from academia and industry who will present their advancements in HPC-supported science and engineering. 

In this prestigeous framework MaX CoE will present a workshop "Computational Materials Design at the Exascale: porting community codes, challenges and success cases". The session will take place on March 24, 2021 from 15.00 to 16.00. 

In today's data-driven world, High-Performance Computing (HPC) is emerging as a key platform that drives scientific research and accelerates industrial innovations. This is particularly true for the research on Materials, in which, by applying the equations of quantum mechanics in large HPC calculations, scientists are able to study and design new materials, before running actual experiments, decreasing costs and enhancing performance.

The MaX Centre of Excellence – ‘Materials design at the eXascale’ - is devoted to enable materials modelling, simulations, discovery and design at the frontiers of the current and future pre-exascale and exascale HPC architectures. 

This MaX workshop gathers scientists and organisations active in the field of materials modelling, aims at discussing the performance and portability of MaX flagship codes (Quantum ESPRESSO, Yambo, Siesta, Fleur, CP2K, BigDFT and AiiDA) and the most recent advances in computational materials research based on quantum physics and electronic structure methods. In particular we will focus on: advances in high-performance computing for materials science, high throughput computing for materials discovery, new avenues from data analytics/artificial intelligence in materials science, trends in high-performance computing and codesign towards exascale, energy efficiency strategy in HPC systems, and novel algorithms for first-principles simulations.  

Furthermore, some success cases of materials simulations will be presented. 


  • Andrea Ferretti (CNR Nano):  Welcome 

  • Nicola Marzari (EPFL): Materials design at the intersection of high-throughput and high-performance-computing

  • Stefano Baroni (SISSA): Challenges and success towards the exascale:  the perspective of Quantum ESPRESSO, a large community code’

  • Joost VandeVondele (ETHZ): Software engineering towards exascale: domain specific libraries, communication optimality, and machine learning

  • Daniele Varsano (CNR Nano): Accelerating GW and many-body perturbation theory using GPUs: yambo hunting for excitonic insulators

  • Uliana Alekseeva (FZ Juelich): Parallelization and optimization of the FLEUR code: new possibilities for all-electron Density Functional Theory

  • Pablo Ordejón (ICN2): HPC-enabled very large scale quantum simulations in materials with SIESTA

  • Live Q&A   

The EHPCSW 2021 will provide a great opportunity for the attendees to network. Participation in the EuroHPC Summit Week 2021 including PRACEdays21 is free of charge and includes admission to all sessions, workshops, and tracks. 

The registration is open: