Materials' Revolution: Computational Design and Discovery of Novel Materials

The NCCR MARVEL is a new centre on Computational Design and Discovery of Novel Materials [1, 2, 3], that has been created by the Swiss National Science Foundation in May 2014.

Like all National Centres of Competence in Research (NCCR), the funding period covers up to 3 phases of 4 years each (12 years in total); in the first phase (2014-2018) the Centre is funded with 18 MCHF from the SNSF, matched by funding from EPFL and from the other Institutions.

The goal of MARVEL is the accelerated design and discovery of novel materials, via a materials’ informatics platform of database-driven high-throughput quantum simulations, powered by

  • advanced electronic-structure capabilities, for predictive accuracy
  • innovative sampling methods to explore configuration/composition space
  • application of big-data concepts to computational materials science

The search is targeted to materials for energy harvesting, storage, and conversion, materials for information-and-communication technologies, and organic crystals/pharmaceuticals.

We are working on the website and environment for the dissemination of the codes, data and workflows of the project, powered by our AiiDA materials' informatics platform — so stay tuned!

[1] Materials' revolution: Computational Design and Discovery of Novel Materials

[2] La révolution des matériaux: conception et découverte de nouveaux matériaux par la simulation

[3] Materialrevolution: Computerbasierte Entwicklung und Entdeckung neuer Materialien