Computer-Accelerated Design of Materials

We are a research group at Imperial College London working at the intersection of quantum chemistry, machine learning, and materials science. We use high-performance computing to design and optimise materials from first principles to function. Our work spans atomistic simulations, data-driven modelling, and multi-scale theory. The group is led by Professor Aron Walsh and is part of the Thomas Young Centre and the Centre for Processable Electronics.

Research Themes

Fundamentals

• Inverse materials design with artificial intelligence
• Thermodynamics and phase transitions in crystals
• Ion, electron, and phonon transport in solids

Applications

• Crystal engineering for clean energy technologies
• Light–matter interactions in solar cells
• Electrochemical systems for energy storage and conversion

Materials

• Metal oxide semiconductors (e.g. In₂O₃, BiVO₄)
• Halide perovskites (e.g. CH₃NH₃PbI₃, Cs₃Bi₂Br₉)
• Multi-component chalcogenides (e.g. Cu₂ZnSnS₄, AgBiS₂)
• Electroactive metal-organic frameworks (e.g. Fe₂(DSBDC), Cu₃(HHTP)₂)

Community Projects

• Open computational materials science Nature Materials
• Best practices in machine learning for chemistry Nature Chemistry
• Emerging inorganic solar cell efficiency tables J Phys Energy
• Stability assessment and reporting for perovskite photovoltaics Nature Energy

Open Positions

• For postdoctoral candidates, the next call for Newton International Fellowships will be in early 2026.

• For PhD candidates, the best time to get in touch with your CV and motivation is in October-December for admission in the following academic year.

Contact

If you are interested in collaborating or joining the group, please get in touch by e-mail.