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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.

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

Post-Doctoral position available:

An EPSRC-funded, post-doctoral research associate position is available in the Department of Physics, University of Durham, UK, to investigate the physics of muon stopping states in condensed matter systems using first principles computational methods. The successful candidate will work within the Centre for Materials Physics under the supervision of Dr Tom Lancaster and Professor Stewart Clark on aspects of theoretical modelling of condensed matter systems and leading edge facilities-based experimental work.

The project will involve computational modelling aimed at understanding the interaction of positive muons with insulating, metallic, magnetic and superconducting materials. The post-holder will be primarily responsible for first principles computational work using the CASTEP electronic structure code. They will also be expected to participate in the Durham muon groupís experimental programme. The group's research has particular emphasis on molecular magnetism, magnetic phenomena in reduced dimensions and frustrated magnetism. The post holder will be expected to liaise with researchers at Oxford University and the ISIS facility with whom we are collaborating on this project, and will be expected to disseminate results in international peer-reviewed journals and conferences.

The position is for 3 years.

Application procedure and details are at: with job ID 002225. Closing date 7th August 2016.

2016 CASTEP Workshop in Oxford

The CASTEP developers will hold a Training Workshop 15th-19th August in Oxford Workshop2016

CASTEP PhD Opportunities

Research Highlight

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.

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