We are a research group based in the Department of Materials and Thomas Young Centre at Imperial College London.

Our research centres around the development and application of new methods for simulating materials from first principles, i.e. without experimental input.  We write and use software which aims at understanding and predicting properties of diverse materials, while also using supercomputers more efficiently.  Current research topics include the development of methods for treating large systems containing 1000s of atoms using density-functional theory and applications to organic LEDs, molecular ferroelectrics and simulating x-ray photoelectron spectroscopy.

You can find out more about our research here and group members here.


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