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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.

2019 CASTEP Training Workshop in Oxford, UK

The CASTEP developers will hold a User Training Workshop 19th-23rd August in Oxford. The workshop will cover a wide range of CASTEP's capabilities, from computing the equilibrium structure of a material to vibrational spectra (INS,IR), NMR chemical shifts, EELS and XANES. More details are available here.

2019 CASTEP Developer Workshop in Oxford, UK

The CASTEP developers will hold a Developer Workshop 20th-23rd August in Oxford, to run concurrently with the user Training Workshop. This workshop will cover the fundamentals required to develop high-quality research methods and tools in CASTEP, as well as hands-on sessions doing practical software development in CASTEP. More details are available here.

CASTEP User Workshop in Birmingham, UK

The first CASTEP User Workshop was held from 18-19th March 2019 at the University of Birmingham, UK. Unlike the training workshops, the focus of this meeting was to bring together CASTEP users and developers to present and discuss research in a relaxed, informal atmosphere. The presentations included recent and upcoming CASTEP functionality. The meeting was a great success and we plan to make this an annual event.

Chris Pickard Awarded IOP Rayleigh Medal and Prize

for "his development of new theories and computational tools for the first principles investigation of matter, which have greatly aided the interpretation of magnetic resonance experiments, have revealed a range of unexpected phenomena in materials at extreme pressures, and increasingly underpin computational materials discovery". Full citation on IOP website

Research Highlight


Applications of NMR Crystallography to Problems in Biomineralization X-ray crystallography, first-principles density functional theory calculations, and solid-state nuclear magnetic resonance spectroscopy have been used to refined the crystal structure of octacalcium phosphate (OCP), a precursor phase in bone mineral formation. ref.

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