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Predicting surface structures from first principles

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The Castep computer program enables accurate quantum mechanical simulations to be performed on real materials. I will show how Castep can be used to predict the behaviour of surfaces from first principles, help to interpret experimental data, and how this has been applied by our experimental collaborators to study rare earth silicides and other nanostructures.

This talk is part of the Surfaces, Microstructure and Fracture Group series.

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