NCCR MARVEL is a new center on Computational Design and Discovery of Novel Materials [1,2,3], that has been created by the Swiss National Science Foundation in July 2014 (see also here for the Dec 2013 press release).

Please click here to go to the MARVEL website.

EPFL acts as the leading house, and it is directed by Nicola Marzari, but it involves 25 principal investigators across 11 Swiss Institutions - the two Federal Polytechnics in Lausanne and Zurich (EPFL and ETHZ), five universities in Basel, Fribourg, Geneva, Svizzera Italiana, and Zurich (UNIBAS, UNIFR, UNIGE, USI, UZH), the Swiss National Supercomputing Centre (CSCS), the research laboratories of IBM Zurich, and the two national laboratories PSI and EMPA (the Paul Scherrer Institute, and the Materials Science and Technology Research Institute).

Like all NCCRs, the funding period covers 3 phases of 4 years each (12 years in total); in the first phase (2014-2018) the Center is funded with 34.4M CHF, of which 18M come from the SNSF, matched by 6.6M from EPFL and 9.8M from the other Institutions.

The goal of the NCCR 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 new website for the project, and also on the website and environment for the dissemination of the codes, data and workflows, 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 nouveau matériaux par la simulation

[3] Materialrevolution: Computerbasierte Entwicklung und Entdeckung neuer Materialien