International Autumn School CP2K-Newton-Libra-X-WaveMixings for mixed classical-quantum dynamics
About the Autumn School
This autumn schools aims to give an overview on (non-)adiabatic mixed quantum-classical (excited-state) dynamics using the program packages CP2K, Newton-X, Libra and WaveMixings to educate graduate students, postdocs, researchers, and educators working in the field of computational chemistry. Focus of the autumn school is to complement expert-led lectures covering the underlying theory with practical hands-on training on cutting-edge HPC systems. Participants will be given the opportunity to present own research and network with leading scientists during the poster session.
Topics range from fundamental concepts to advanced techniques of (non-)adiabatic mixed quantum-classical molecular dynamics, summarized by the following keywords:
- (Non-)adiabatic molecular dynamics
- Excited states
- Quantum-classical dynamics
- Trajectory surface hopping, Ehrenfest dynamics
- Time-dependent density functional theory
- Bethe-Salpeter equation, GW
- Machine learning
- High-performance computing
Registration
The international autumn school will take place in Kiel, Germany, from October 14 to 16, 2026. We will also provide the option to participate in the autumn school remotely.
Registration is open on a first-come, first-served basis. This course is free of cost for members of German universities or publicly-funded research institutions. Please register the course using your university/institutional e-mail address.
The event is funded by the CAU fund for Internationalisation, providing limited financial support to cover travel costs of participants. To apply for financial support, please submit a brief letter of motivation and a resume. Please comment on your current research interests and the expected benefit to be gained by participating in this autumn school.
Schedule
The current schedule may be changed. Please check for updates.
Our team
| Name | Affiliation |
|---|---|
| Prof. Mario Barbatti | University Aix-Marseille, France |
| Prof. Alexey Akimov | Buffalo University, U.S. |
| Dr. Philipp Schienbein | Ruhr-University Bochum, Germany |
| Dr. Ritama Kar | University Aix-Marseille, France (Group M. Barbatti) |
| Dr. Rafael S. Mattos | University Aix-Marseille, France (Group M. Barbatti) |
| Dr. Stepán Marek | University Regensburg, Germany (Group J. Wilhelm) |
| Dr. Luis Vasquez | Hangzhou Dianzi University, China (Group M. Gelin) |
| Dr. Ole Schütt | CP2KLab, Zurich, Switzerland |
| Dr. Mohammad Shakiba | University of California Merced, U.S. |
| Prof. Anna Hehn | Christian-Albrechts-University Kiel, Germany |
Ressources
| Software | Links | ||
|---|---|---|---|
| CP2K | Official website | Tutorials | Manual |
| Newton-X | Official website | Tutorials | Manual |
| Libra | Official website | Tutorials | Manual |
| WaveMixings | Official website | Reference |
Venue
The autumn school will take place at the Wissenschaftszentrum in Kiel, Fraunhoferstrasse 13, 24118 Kiel.
The campus map of Christian-Albrechts-University Kiel can be found here. The Wissenschaftszentrum is marked on the map next to the Wissenschaftspark. Note that the car park “Tesla-Haus” is right next to the event venue.
Get directions with OpenStreetMap or Google Maps.
If you need further information about travel and accommodation, feel free to contact us. Please note that the relevant costs are your responsibility.
Repository / Videos
All lecture material and video recordings will be provided via the youtube channel of the Christian-Albrechts-University Kiel. Lecture material for the hands-on sessions will be provided via the autumn school’s Gitlab account as well as via the corresponding Github repository.
Additional information
Please bring your own laptop (Windows, MacOS, or Linux) for the hands-on tutorials. The number of seats and poster presentation slots are limited and the allocations are managed by the organizers.
Acknowledgements
We gratefully acknowledge support by the CAU funds for internationalisation.
Contact
Please email hehn@pctc.uni-kiel.de ; specathehn@gmail.com for more information.