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
LSM Retreat
The LSM carried out a scientific retreat, where students and young researchers presented their work. There was also a panel discussion on energy consumption in High Performance Computing (HPC) that involved the wohle audience.
IT Science Retreat/AWI New Year's Event
The day started with the IT Science retreat for group leaders and was an enriching experience that fostered both professional growth and personal connections. It took place in the Kraftwerk location in Zurich.
LSM Christmas
A very special culinary experience awaited the LSM people in the Lemmon Fondue Chalet in Baden.
Publications
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Trost F, Díaz-Tendero S, Lindenblatt H, Meister S, Schnorr K, Augustin S, et al.
Dynamics of highly-ionized diiodomethane: Coulomb explosion, energy exchange and rotating fragments
Journal of Physics B: Atomic, Molecular and Optical Physics. 2025; 58(8): 085101 (11 pp.). https://doi.org/10.1088/1361-6455/adc963
DORA PSI -
Binci L, Marzari N, Timrov I
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
npj Computational Materials. 2025; 11(1): 100. https://doi.org/10.1038/s41524-025-01570-0
DORA PSI -
Wehinger B, Lisandrini FT, Kestin N, Bouillot P, Ward S, Thielemann B, et al.
Fingerprints of supersymmetric spin and charge dynamics observed by inelastic neutron scattering
Nature Communications. 2025; 16(1): 3228 (10 pp.). https://doi.org/10.1038/s41467-025-58380-7
DORA PSI