Division Scientific Computing, Theory and DataSCD
By July 1, 2021, the new research division "Scientific Computing, Theory and Data" has been established at PSI.
Its goals are:
- to provide modeling know-how and computing resources for the science, engineering, and accelerator program at PSI
- to provide conceptual and practical input to new science initiatives at PSI like SwissFEL
- to link new opportunities of computational materials modeling (NCCR MARVEL) and data science (SDSC) to PSI’s unique large research facilities
- to establish an international role model for the data chain at large research facilities
Highlights & News
Congratulations to Laura Grigori for being awarded the 2024 SIAM Activity Group on Supercomputing Career Prize in acknowledgement of her "outstanding contributions to scientific computing, particularly communication-avoiding algorithms".
We invite you to join us at the Paul Scherrer Institute, one of Europe's premier multidisciplinary research centres. Since its establishment in 1988, PSI has been dedicated to advancing scientific discovery across various fields. The Scientific Computing, Theory and Data (SCD) division at PSI serves as the core of computational science and data analysis at our institute, playing an important role in supporting research across all scientific disciplines.
We are thrilled to welcome employees and guests to the Science IT area on the second floor of the new OBBA building. With its modern amenities and innovative design, this building serves as a testament to our commitment to fostering collaboration and creativity within the SCD division.
A large consortium of scientists, coordinated by PSI researchers in the LMS laboratory, led the most comprehensive verification effort so far on computer codes for materials simulations, providing their colleagues with a reference dataset and a set of guidelines for assessing and improving existing and future codes.
Cobalt-free layered perovskites RBaCuFeO5+d (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
Co oxides with perovskite-related structure are particularly promising, cost-effective OER catalysts. However, the increasing Co demand by the battery industry is pushing the search for Co-free alternatives. Here we investigate the potential of the Co-free layered perovskite family RBaCuFeO5+δ (R = 4f lanthanide), where we identify the critical structural and electronic variables leading to high OER catalytical performance. The employed methodology, based in the use of advanced neutron and X-ray synchrotron techniques combined with ab initio DFT calculations allowed to reveal LaBaCuFeO5+δ as new, promising Co-free electroctalyst. Moreover, we could show that this material can be industrially produced in nanocrystalline form. We believe that the reported results and methodology may contribute to the implementation of new technologies aimed to generate energy with lower carbon emissions, and can also inspire the scientific community in their search of other Co-free materials with good OER electrocatalytical properties.