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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.
''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
A 3-day collaborative training workshop was held at the University of Oxford, from 28-30th August 2018. The course covered the theory and use of Dynamical Mean Field Theory (DMFT), as it is being developed in CASTEP. The workshop comprised a combination of lectures, research talks, practical tutoria...
The CASTEP developers held a Training Workshop 20th-24th August in Oxford [[CASTEP/Workshop2018-REPLACE-LINK]]. Although all of the fundamental functionality was covered, this Workshop had two special focus topics: atomic-scale electron microscopy; and solid-state NMR.
Chris Pickard has been awarded the 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 i...