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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.

CASTEP User Workshop in Birmingham, UK

The first CASTEP User Workshop will be held from 18-19th March 2019 at the University of Birmingham, UK. Unlike the training workshops, the focus of this meeting is to bring together CASTEP users and developers to present and discuss research in a relaxed, informal atmosphere. The presentations will include recent and upcoming CASTEP functionality, and there will be many opportunities for discussion. For details, including how to register, please go to https://bit.ly/2BjANsV.

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 DFT+DMFT Collaborative Workshop in Oxford, UK

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 tutorials and hands-on sessions (using the Thomas Tier-2 HPC facility).

2018 CASTEP Training Workshop in Oxford, UK

The CASTEP developers held a Training Workshop 20th-24th August in Oxford Workshop2018. Although all of the fundamental functionality was covered, this Workshop had two special focus topics: atomic-scale electron microscopy; and solid-state NMR.

Research Highlight


Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes CASTEP was used to investigate the structure of defects in carbon nanotubes. It was found that the results clearly demonstrate that the structural relaxation associated with reconstruction of an isolated monovacancy defect within a graphitic nanotube lattice can be extraordinarily long ranged (far longer than in any ‘conventional’ solid). As a result, it is likely that much published data derived from ab initio calculations of defective or functionalized carbon nanostructures to date have treated systems of insufficient size or with unphysical constraints (periodic boundary conditions) and therefore require careful evaluation. ref.

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