Materials Simulations


Our society depends critically on materials' advances to harvest, store, and convert energy, to sustain the information-and-communication revolution, to advance treatment and health care. At the same time quantum simulations have emerged as powerful and predictive tools to understand, characterize, and design these much needed materials, and their application has become widespread in science and engineering.

Advances in high-performance computing and the arrival of petascale architectures are bringing new opportunities to materials' simulations. Can we explore novel compositions to screen thousands of possibilities on the computer before attempting to create them in the lab? Can we study more complex problems, which were not feasible before? Can we do better science with the new supercomputers? Can we address our societal problems faster than an experiment could?

The Materials Simulation Network of the PASC initiative aims at a close and fruitful collaboration between HPC specialists and Materials Research groups in Switzerland, to establish a world-class synergy in the domain of computational materials science -where fundamental advances in quantum simulations, in algorithms, in computer architectures and hardware, in databases and machine-learning converge to the common goal of novel materials' development and characterization.

Network Contacts

  • Network PI:Nicola Marzari (EPFL)
  • CSCS Liaison: Anton Kozhevnikov

Network Members

  • Christoph Koch, Nicola Marzari, Alfredo Pasquarello, Ursula Rthlisberger (EPFL)
  • Thomas Schulthess, Nicola Spaldin, Matthias Troyer, Joost VandeVondele (ETH Zurich)
  • Alessandro Curioni (IBM Rueschlikon)
  • Stefan Goedecker (University of Basel)
  • Philippe Werner (University of Fribourg)
  • Antoine Georges (University of Geneva)
  • Jrg Hutter (University of Zurich)

Additional groups from Swiss research institutions in this field are welcome to join this network. Please contact the network PI.

Co-Design Projects