Knowledge transfer

Knowledge transfer happens at several levels, from the dissemination of open-source materials' simulation codes, to the training in the use of those codes and of the newly developed materials informatics framework, to the sharing of all results from materials simulations in a network of open-access servers, to the verification and validation of calculations. Training and education will not only target the traditional area of academic computational groups, but also experimental groups, embedding the use of first-principles spectroscopies and microscopies into the toolbox of those researchers, and a special effort will be made to transitioning these tools to local and global industries. Last, we will 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, QuantumESPRESSO, 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.

Tutorials

MARVEL will publish regular tutorials for the key codes. A longer-term goal is to empower also the experimental community to use the current state-of-the-art codes in the calculation of first-principles spectroscopic data, for which the experimental platform project PP7 will create the key synergies.

AiiDA

AiiDA — Automated Interactive Infrastructure and Database for Computational Science — is an open source platform to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science developed in the framework of MARVEL.

The AiiDA platform empowers the sharing of materials data, structures, workflows to calculate complex properties, and algorithms for machine learning and data mining.

AiiDA tutorials are regularly organized. Upcoming events can be found here.

International collaborations

The international collaborations, in particular with the research groups participating in the Materials Genome Initiative, to insure data compatibility and synergies. Natural collaboration arise with the Materials' Project, the Open Quantum Materials Database, the SUNCAT Center for interface science and catalysis, as well as the Crystallography Open Database will be enlarged.  

Conferences and workshops

MARVEL participates as a sponsor or organizes a number of conferences and workshops.

the CECAM workshop in Lausanne in June 2015 on «Future Technologies for Automated Atomistic Simulations» and 

the Psi-k International Symposium and Workshop in Moscow in October 2015.

«Electronic Structure Theory for the Accelerated Design of Structural Materials»; we will keep working on a sustained program of tutorials and activities in this field.