The NCCR MARVEL's vision for knowledge transfer centers on the development and dissemination of open-source materials simulation codes, the training of users in advanced computational methods, the deployment of the materials informatics framework (AiiDA), the open sharing of curated and raw data with provenance via the Materials Cloud, the strengthening of verification and validation, and the connection of these capabilities to experimental and industrial users. Knowledge transfer targets traditional academic computational groups, but also reaches out to experimental groups and industrial researchers, embedding the use of first-principles spectroscopies and microscopies into the toolbox of those researchers. A special effort is made to transitioning these tools to local and global industries. We also actively engage key stakeholders in the public sector, from supercomputing centers to policy makers.
Knowledge transfer towards the academic sector
The activities of all the group leaders in MARVEL have already a very robust component of knowledge transfer, both with the development or co-development of key open-source or licensed codes such as CP2K, CPMD, Quantum ESPRESSO, ABINIT, BigDFT, ALPS, TRIQS, WANNIER90, Piglet, and with a sustained activity of training workshops and conferences.
In addition, and thanks to the collaboration with the Swiss Platform for Advanced Scientific Computing (PASC), key algorithmic, methodological, and computational improvements are taking place, especially within CP2K, CPMD, QuantumESPRESSO, BigDFT, ABINIT, from optimal performance of sparse matrix libraries, to GPU optimization, to development of new multi-scale code-agnostic efforts.
Conferences and workshops
International collaboration and integration in the EU landscape
