The PSI Center for Scientific Computing, Theory and Data links new opportunities of computational materials modelling and data science with PSI’s unique large research facilities.
Scientific Highlights & News
Prof. Laura Grigori wins the SIAM Supercomputing Career Prize
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".
Are you interested in working at the Scientific Computing, Theory and Data division at the PSI?
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 (CSD) 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.
New Nat. Rev. Phys. publication: A “gold standard” for computational materials science codes
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.
The life of the Center
CSD Christmas
Our Christmas party was a truly unforgettable moment that brought us all a great deal of joy. The festively decorated room was bathed in warm light and the Christmas atmosphere was palpable from the very beginning. The scent of pine branches and mandarins was in the air and contributed to the cozy atmosphere.
CSD Waldfäscht
On August 26th, our division enjoyed a very pleasant get-together with great food, lively conversations, and team bonding over a barbecue, creating a warm atmosphere for everyone to connect outside the usual work environment.
Highlights from the 1st CSD Scientific Retreat
The 1st Scientific Computing, Theory and Data Scientific Retreat commenced on March 13th, 2024, marking a significant milestone in the collaborative efforts of the division researchers and scientists. Hosted at the Dorfschüür Würenlingen, the event brought together the division to share insights, updates, and visions for the future of our division.
Publications
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Serra M, Antonatos N, Lajaunie L, Albero J, Garcia H, Weng M, et al.
A photodetector based on the non-centrosymmetric 2D pseudo-binary chalcogenide MnIn2Se4
Journal of Materials Chemistry C. 2025: (14 pp.). https://doi.org/10.1039/d4tc04380d
DORA PSI -
Qin L, Liu M, Mantzaras J, Law CK, Sui R
Catalytic combustion of NH3 in Pt-coated microchannels: A numerical study on the surface-gas chemistry coupling and its impact on product selectivity
Combustion and Flame. 2025; 274: 113989 (11 pp.). https://doi.org/10.1016/j.combustflame.2025.113989
DORA PSI -
Rodriguez-Fernandez I, Bretschneider T, Menzel A, Suljevic O, Sommer NG, Weinberg AM, et al.
Physical exercise impacts bone remodeling around bio-resorbable magnesium implants
Acta Biomaterialia. 2025; 193: 623-631. https://doi.org/10.1016/j.actbio.2024.12.008
DORA PSI