- 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.
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
2016 CASTEP Workshop in Oxford
The CASTEP developers held a Training Workshop 15th-19th August in Oxford for around 65 participants Workshop2016.
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.