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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.
Albert Bartok-Partay joins the CASTEP Developers' Group
We are delighted to welcome Albert to the CDG. Albert has contributed to several aspects of CASTEP development in recent years, including meta-GGAs. Albert is based at the University of Warwick, UK.
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.
2019 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, and many excellent applications of first principles modelling with CASTEP; see here for the original announcement and more details. 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
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.
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