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Nothing amuses more harmlessly than computation and nothing is oftener applicable to real business or speculative enquiries. A thousand stories which the ignorant tell, and believe, die away at once, when the computist takes them in his grip.
Samuel Johnson

CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.

CASTEP PDRA and PhD Opportunities

One PhD studentship at Royal Holloway University to develop methods for complex magnetic ground states.

2015 Workshop in Oxford

The CASTEP developers will hold a hands-on workshop 17th-21st August in Oxford. There will be a particular focus on 2-dimensional materials, Nuclear Magnetic Resonance (NMR), vibrational (IR, Raman, INS) spectroscopies as well as Ab-initio Random Structure Searching (AIRSS). Workshop2015

Research Highlight


Discovery of graphane, a new extended 2-dimensional hydrocarbon CASTEP was used to predict the existence and stability of a new extended hydrocarbon named graphane with formula CH. One hydrogen atom is bonded to each C in a graphene sheet alternating above and below in a chair confirmation. The theoretical prediction was later confirmed by experimental synthesis. ref.

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