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.

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.

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
  • Light–matter interactions in solar cells
  • Electrochemical systems for energy storage and conversion

Materials

  • Metal halide perovskites (e.g. CH3NH3PbI3, Cs3Bi2Br9)
  • Multi-component chalcogenide semiconductors (e.g. Cu2ZnSnS4, AgBiS2)
  • Electroactive metal-organic frameworks (e.g. Fe2(DSBDC), Cu3(HHTP)2)

Community Projects

  • Open computational materials science Nature Materials
  • Roadmap on established and emerging photovoltaics for sustainable energy conversion J Phys Energy
  • 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

Contact

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