Swiss Scientific Landscape

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.

Group Leaders

Nicola Marzari
EPFL, Lausanne
Christian Rüegg
Project leader
PSI, Villigen PSI
Carlo Pignedoli
Project leader
Empa, Dübendorf
Laura Grigori
Group leader
PSI, Villigen PSI
Matthias Krack
Group leader
PSI, Villigen PSI

Artistic sketch of future envisaged applications for carbon based nanomaterials. On the left 1D nanomaterials that are fabricated in the nanotech@surfaces Laboratory of Empa when transferred to the Transport at Nanoscale Interfaces Laboratory are integrated into prototypical devices (image credit M. L. Perrin, Empa). Both fabrication process and integration into devices require simulations of the structural and electronic properties of the novel nanomaterials in gas phase and on substrates. On the right, magnetic carbon-based nanomaterials are produced with engineered exchange coupling (image credit P. Ruffieux, Empa). The magnetic properties of the nanomagnets are measured via single spin electron paramagnetic resonance spectroscopy (STM-EPR). Simulation frameworks to complement the experiments will be developed.

Related publications (until January 2024)