Hi all,
We’re running a three-day workshop on Computational Methods for Defects in Solids at the Yusuf Hamied Department of Chemistry, University of Cambridge, on 6-8 January 2027, and doped and ShakeNBreak users would be very welcome!
Key topics include:
- Computational software for defect modelling: challenges, reproducibility and future outlook
- Methodological advances: machine-learned potentials, informatics and agentic AI methods, high-throughput studies, embedding and beyond-DFT methods
- Applications: energy conversion, catalysis, quantum information and conductivity
- Challenges at the cutting edge: defect databases for AI/ML, charge featurisation for machine-learned potentials, extended defects, dynamic processes and excited states
Invited speakers: Richard Catlow, Joel Davidsson, Elif Ertekin, Menglin Huang, Katherine Inzani, Arkady Krasheninnikov, Irea Mosquera-Lois (ShakeNBreak co-developer), David Scanlon, Alexander Shluger, Gergo Thiering, Mark Turiansky and Julia Wiktor.
The format is discussion-first: shorter talks with extended Q&A, round-table panels after each session, and dedicated question time for early-career researchers. It’s a good chance to talk through defect workflows, common pitfalls and what you’d like to see from defect codes.
Key dates
- Contributed-talk abstracts: Monday 23 November 2026
- Registration and poster abstracts: Wednesday 16 December 2026 (or earlier if capacity is reached)
Registration is £195, including lunches, coffee breaks, two catered poster sessions and the workshop dinner. Limited college accommodation is available at £90/night.
Details, registration and abstract submission: Computational Methods for Defects in Solids Workshop – aichemy
Hope to see some of you there!
Seán