Institution

EPFL is one of the two federal technical universities in Switzerland and acts as a leading house for the MARVEL national centre, with a long-term goal of accelerated design and discovery of novel materials. The THEOS research group (Nicola Marzari) is dedicated to the theory and simulation of materials, and the COSMO research group (Michele Ceriotti) covers atomic-scale simulation of thermodynamic and time-dependent properties of materials and chemical compounds. Both groups are very active in the development of advanced simulation methods and algorithms for molecular and materials simulations. EPFL also hosts CECAM, the European organisation devoted to the promotion of fundamental research on advanced computational methods. Within MAX, CECAM will mostly contribute to the work package devoted to training, and its relevant implications on dissemination.

Research expertise

Computational materials science, machine learning, electronic-structure methods, high-throughput computing, high-performance data analytics, materials discovery

Tasks in MAX

  • Enabling HTC on pre- and exascale machines
  • Plugins, workflows and turn-key solutions
  • Quantum-as-a-Service: industry, experimental facilities, computational groups, education
  • Data stewardship
  • Convergence of HPC, HTC, and HPDA: 1) Configuration explorer/data explorer toolkit and 2) Dissemination of highly-curated computational materials data.
  • Exploitation of container technologies on HPC systems
  • Advanced training for academic and industrial code users.

Team

Nicola Marzari

Nicola Marzari

nicola.marzari@epfl.ch

PI, WP5 leader

WP5,WP8-9

Michele Ceriotti

Michele Ceriotti

michele.ceriotti@epfl.ch

Scientist

WP5, WP8-9

Giovanni Pizzi

Giovanni Pizzi

giovanni.pizzi@epfl.ch

Scientist

WP5, WP7-9

Ignacio Pagonabarraga

Ignacio Pagonabarraga

ignacio.pagonabarraga@epfl.ch

CECAM Director

WP8-9

Sara Bonella

sara.bonella@epfl.ch

CECAM Deputy Director

WP8-9

Francisco Ramirez

francisco.ramirez@epfl.ch

Scientist

WP5, WP7, WP8

Elsa Passaro

elsa.passaro@epfl.ch

Scientist

WP5, WP7, WP9

Guillaume Fraux

Guillaume Fraux

guillaume.fraux@epfl.ch

Scientist

WP5, WP8