Pillar 4 — Long-term Integration in the Swiss Scientific Landscape. This pillar is dedicated to integrating MARVEL into the Swiss scientific landscape.
This translates into a strategic, long-term effort nucleating at PSI and Empa, where MARVEL's simulation and data capabilities will be developed further and become broadly available to the thousands of researchers within these labs. We will continue our strategic partnership with CSCS and ignite a new, lasting collaboration with Swiss Data Science Center (SDSC).
The efforts will be bolstered by PSI's new division dedicated to Scientific Computing, Theory and Data. Directed by Prof. Christian Rüegg, it comprises a number of scientific and technical laboratories, including a Laboratory for Materials Simulations developed in close partnership with MARVEL. This lab features three groups: Materials Software and Data, dedicated to expanding simulation capabilities for the prediction and characterization of materials properties; Multiscale Materials Modelling; and Light-Matter Interactions.
Empa is also expanding its focus on accelerating materials design, all while targeting the reproducibility of experimental and computational research. Here, Dr. Carlo Pignedoli will take a leadership role. Resources are being invested in the creation of tools that boost cooperation between experiments and simulation. This enables high levels of standardization in how calculations for a specific experiment are performed and how results are analyzed and processed. Tools such as AiiDAlab are, in fact, specifically designed to enable experimentalists to independently access the submission of calculations and the analysis of the automatically processed data.
The project is led by Nicola Marzari, Christian Rüegg and Carlo Pignedoli.
