- 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
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
2015 Advanced Developer Workshop in Oxford
The CASTEP developers will hold an Advanced Developer Workshop 18th-21st August in Oxford (running concurrently with the user-focused Workshop). DeveloperWorkshop2015
Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate Thermoelectric materials are found in applications from waste energy recovery to solid-state refrigeration. Their performance is characterised by a figure-of-merit which is inversely proportional to thermal conductivity, and is highest in materials with low-frequency, anharmonic "rattler" modes. A joint experimental and computational investigation of the phonon spectrum of sodium cobaltate reveals low frequency Einstein-like modes with small dispersion across the Brillouin Zone. ref.