Overview
This three-day workshop will gather established experts and early-career researchers for a focused discussion of the latest theoretical and computational advances for the modelling of defects in solids. Areas of interest include point and extended defects across bulk and low-dimensional solids, AI/ML techniques for defect simulations, dynamic defect processes, many-body effects and excited states, as well as pertinent challenges for advancing the field.
A core goal of this workshop is to facilitate deep and insightful discussions, aiming to establish crucial challenges and the near-term outlook for computational defect research, strengthen collaboration in this growing worldwide community, and impart a broad understanding of the state of the field for early-stage researchers. To achieve this, we will favour shorter presentation slots with extended question and discussion time, round-table panel discussions with all session speakers, and dedicated question time for early-career researchers (ECRs).
Invited keynote talks from internationally recognised leaders will set the stage at the beginning of each session, followed by contributed talks and discussion. Two poster sessions with refreshments will be held on the first two evenings, and the workshop dinner will take place in a historic Cambridge college hall on the second evening. All talks and discussions will be recorded and, where speakers consent, shared online after the workshop.
Key topics
- Computational software for defect modelling — with a particular focus on challenges, reproducibility and future outlook.
- Theoretical and methodological advances — machine-learning approaches (machine-learned potentials, informatics and agentic AI methods), high-throughput studies, and embedding & beyond-DFT methods.
- Applications and case studies — including 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.
Why attend?
- Hear about the state of the art in defect modelling from international leaders, with extended discussion built into every session.
- Present your own work — contributed talk slots and two dedicated poster sessions, with active participation from all attendees.
- Discussion-first format: round-table panels after each session, engaging poster sessions and dinner in a historic Cambridge college hall.
- Build collaborations across the worldwide computational defects community, in one place at one time.
- Affordable: subsidised registration includes all lunches, coffee breaks, poster receptions and the college-hall workshop dinner, with optional low-cost college accommodation.
Who should attend
PhD students, postdoctoral researchers, academics and industry scientists working on (or moving into) the simulation of defects in materials; from method and software developers to those applying defect calculations in solid-state materials for energy, catalysis, quantum technologies and beyond. Experimentalists who want a working understanding of what modern defect simulations can (and cannot) deliver are also very welcome.
Speakers
Prof. Sir Richard Catlow
Dr. Joel Davidsson
Dr. Irea Mosquera-Lois
Prof. Elif Ertekin
Dr. Menglin Huang
Dr. Katherine Inzani
Prof. Arkady V. Krasheninnikov
Prof. David Scanlon
Prof. Alex Shluger
Dr. Gergo Thiering
Dr. Mark Turiansky
Prof. Julia Wiktor
| Speaker | Affiliation | Talk title |
|---|---|---|
| Prof. Sir Richard Catlow | University College London and Cardiff University | A Historical Perspective on Defect Modelling |
| Dr. Joel Davidsson | Linköping University, Sweden | Data-Driven Exploration of Point Defects for Quantum Technologies |
| Dr. Irea Mosquera-Lois | CuspAI, London, UK | Machine learning for modelling defects under operating conditions |
| Prof. Elif Ertekin | University of Illinois Urbana-Champaign, USA | Beyond Isolated Defects: Predicting Configurations, Dopability, and Carrier Concentrations in Disordered Materials |
| Dr. Menglin Huang | Fudan University, China | Machine-Learning Approaches for Multiphonon Transitions at Defects |
| Dr. Katherine Inzani | University of Nottingham, UK | Modelling Spin-Based Defects in Solids: From Electronic Structure to Qubits |
| Prof. Arkady V. Krasheninnikov | Helmholtz-Zentrum Dresden-Rossendorf, Germany | Point and extended defects in 2D materials: insights from multi-scale atomistic calculations |
| Prof. David Scanlon | University of Birmingham, UK | Structure searching for low energy defects |
| Prof. Alexander Shluger | University College London, UK | Defects in amorphous solids — do they exist and how to find them |
| Dr. Gergo Thiering | Wigner Research Centre for Physics, Hungary | Ab-initio theory of orbital and phonon-driven relaxation pathways in quantum defects of semiconductors |
| Dr. Mark Turiansky | U.S. Naval Research Laboratory, USA | Understanding how defects interact with the lattice |
| Prof. Julia Wiktor | Chalmers University of Technology, Sweden | Towards Realistic Modelling of Charge Localization in Solids |
Registration & fees
- Standard registration – £195: includes attendance at all sessions, lunches, coffee breaks, both catered poster sessions and the workshop formal dinner at Jesus College, Cambridge.
- College accommodation – £90/night: En-suite bed & breakfast accommodation at a Cambridge college. Places limited and allocated first-come, first-served.
- Bookings now open and close Wednesday 16 December 2026.
Abstract submission
We welcome abstracts for contributed talks (15 minutes) and posters from all career stages; early-career researchers are particularly encouraged to submit.
Contributed Talk Abstract Deadline – Monday 23rd November 2026 (decisions by Monday 30th November)
Poster Submission Deadline same as Registration Deadline – Wednesday 16th December 2026.
Accommodation & travel
- The workshop is held before the start of the university teaching term, allowing us to offer discounted college accommodation (single en-suite, bed & breakfast). Places are limited, so book early!
- Plenty of hotel and guesthouse options are also available in/near Cambridge city centre, within walking distance of the venue.
- Getting to Cambridge: direct trains from London King’s Cross (~50 min) and London Liverpool Street; ~30 min by train or taxi from London Stansted Airport. The department is a ~15-minute walk (or short taxi/bus ride) from Cambridge train station.
Inclusion, bursaries & code of conduct
- A limited number of registration fee waivers (for researchers from disadvantaged institutions) and childcare support bursaries will be available. Please contact the organisers at sk2045@cam.ac.uk to register interest in this.
- All participants will be expected to follow the event code of conduct – AIchemy code of conduct
- Talks and discussions will be recorded; recordings will be shared online only where speakers consent. Please contact the organisers if you do not consent to this, or if you have any accessibility requirements we should be aware of – the venue has step-free access.
The Organising Committee:
| Organiser | Affiliation |
|---|---|
| Dr. Seán Kavanagh (lead) | Yusuf Hamied Department of Chemistry, University of Cambridge |
| Prof. Keith McKenna | Department of Physics, University of York |
| Dr. Alexander Squires | CuspAI, Cambridge, UK |
| Prof. Samuel Murphy | School of Engineering, Lancaster University |
With administrative and event support from the AIchemy Hub team (Aysel Sarzosa and Chris Mellor).
For questions related to this event please contact Dr. Seán Kavanagh.
Sponsors:
This workshop is generously supported by Psi-k, AIchemy, and the UK Materials Chemistry Consortium (MCC), and co-organised with the Lennard Jones Centre (LJC) at Cambridge.
