Computational Defect Modelling Workshop
6th January 2027
Location:
Yusuf Hamied Department of Chemistry, University of Cambridge, UK
The “Computational Methods for Defects in Solids” workshop will be held at the Yusuf Hamied Department of Chemistry, University of Cambridge, UK, on 6-8 January 2027.
The workshop will bring together established experts and early-career researchers for a focused discussion of the latest theoretical and computational advances in modelling defects in solids, including point and extended defects in bulk and low-dimensional solids, AI/ML techniques for defect simulations, dynamic defect processes, many-body effects and excited states.
Key topics:
- 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 (UCL and Cardiff University)
- Joel Davidsson (Linköping University)
- Elif Ertekin (University of Illinois Urbana-Champaign)
- Menglin Huang (Fudan University)
- Katherine Inzani (University of Nottingham)
- Arkady Krasheninnikov (Helmholtz-Zentrum Dresden-Rossendorf)
- Irea Mosquera-Lois (CuspAI)
- David Scanlon (University of Birmingham)
- Alexander Shluger (University College London)
- Gergo Thiering (Wigner Research Centre for Physics)
- Mark Turiansky (U.S. Naval Research Laboratory)
- Julia Wiktor (Chalmers University of Technology)
We welcome abstracts for contributed talks and posters from all career stages; early-career researchers are particularly encouraged to submit.
Key dates:
- – Contributed-talk abstracts: Monday 23 November 2026 (decisions by Monday 30 November)
- – Registration and poster abstracts: Wednesday 16 December 2026 (or earlier if capacity is reached)
Registration (£195) includes all sessions, lunches, coffee breaks, both catered poster sessions and a dinner at Jesus College. Limited en-suite college accommodation (bed & breakfast) is available at £90/night, allocated first-come, first-served.
Website: https://aichemy.ac.uk/event/computational-methods-for-defects-in-solids-workshop
Abstract submission: https://forms.cloud.microsoft/e/iHSbsgZEgX
Organisers: Seán Kavanagh (Cambridge), Keith McKenna (York), Alexander Squires (CuspAI), Samuel Murphy (Lancaster)
The workshop is supported by Psi-k, AIchemy and the UK Materials Chemistry Consortium (MCC), and co-organised with the Lennard-Jones Centre, University of Cambridge
