MaX CoE Workshop - Computational Materials Design at the Exascale: porting community codes, challenges and success cases

Wednesday, March 24, 2021 2:00 PM to 3:20 PM · 1 hr. 20 min. (Africa/Abidjan)
Science Day
Session Chair: Andrea Ferretti


  • Andrea Ferretti - Welcome & Introduction  
  • Nicola Marzari - Materials Design at the Intersection of High-Throughput and High-Performance Computing  
  • Stefano Baroni - Challenges and Success towards the Exascale: the perspective of Quantum ESPRESSO, a large community code  
  •  Joost VandeVondele - Software engineering towards Exascale: domain specific libraries, communication optimality, and machine learning  
  • Daniele Verano - Accelerating GW and many-body perturbation theory using GPUs: yambo hunting for excitonic insulators  
  • Uliana Alekseeva - Parallelization and optimization of the FLEUR code: new possibilities for all-electron Density Functional Theory  
  • Pablo Ordejon - HPC-enabled very large scale quantum simulations in materials with SIESTA

10 minutes Live Q&A with the Max CoE Workshop keynote speakers