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
2nd GIF Molten Salt Reactor workshop at PSI
On 10 December 2025 the 2nd GIF Molten Salt Reactor workshop took place at PSI
MADICES Conference at PSI
The MADICES 3 workshop was about bringing representatives from the open research data (ORD) community, including research data management (RDM) platform developers/maintainers, ontology/semantics experts, those leveraging AI/LLM for RDM tasks, and FAIR principles advocators together to discuss (and implement solutions for) the problems hindering the adoption of ORD and FAIR principles and practices in the sciences.
HPCP Summer School FHNW/PSI
The institute for Data Science of the FHNW in Brugg - Windisch and AWI department of PSI held a joint course on high performance computing. The course addressed computer science students of FHNW and interested individuals at PSI. Two full days at the FHNW (with Apero) were followed by two full days at PSI using Merlin6 (with tour).
The life of the Center
Day of skiing in Arosa Lenzerheide
The AMAS group spent a truly wonderful day in the Lenzerheide, surrounded by beautiful mountain scenery and fresh alpine air.
Cooking Team Event – LMS
On October 30th, the LMS team gathered in Kaltbrunn for a memorable cooking event !
CSD Science Day 2025
The CSD Science Day retreat with 100 participants was an exceptional experience, marked by a wealth of insightful contributions on Artificial Intelligence. The event included a series of thought presentations, exploring the latest trends and innovations in AI. A particularly engaging panel discussion provided an opportunity for deeper dialogue on key topics, offering diverse perspectives and stimulating discussions among the participants.
Publications
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Huber SP, Minotakis M, Bercx M, Reents T, Eimre K, Paulish N, et al.
MC3D: the materials cloud computational database of experimentally known stoichiometric inorganics
Digital Discovery. 2026. https://doi.org/10.1039/d5dd00415b
DORA PSI -
dos Santos FJ, Binci L, Menichetti G, Mahajan R, Marzari N, Timrov I
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Physical Review B. 2026; 113(2): 024427 (15 pp.). https://doi.org/10.1103/gtxm-6vtg
DORA PSI -
Stojkovic M, Linscott E, Marzari N
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO2 polymorphs
Physical Review Materials. 2026; 10(2): 025403 (12 pp.). https://doi.org/10.1103/6gqw-thc1
DORA PSI