Main

Home Page

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

Two PDRA positions available at Royal Holloway, London and King's College, London to develop methods for strongly correlated systems within CASTEP

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

Research Highlight


DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV CASTEP has been used to investigate the vibrational properties of various phases of water-ice. CASTEP's prediction of Raman spectra were instrumental in interpreting the structural properties of the ice phases ref.

more highlights