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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.
2023 CASTEP User Training Workshop in York, UK
The CASTEP developers will hold a User Training Workshop 18th-22nd September in York. This workshop will cover the fundamentals required to use CASTEP for high-quality research simulations of a wide range of properties, from band-structures to NMR, EELS to phonons. More details are available here.
2023 CASTEP Community Conference at the University of Warwick
We are delighted to announce the return of the CASTEP Community Conference, to be held 13-14th July at the University of Warwick, Coventry, UK. This brings together CASTEP users from many countries and scientific domains, together with the CASTEP authors and contributors. There will be a lively, informal atmosphere with invited and contributed talks, a poster session and plenty of opportunities for discussion. See here for details and registration.
2022 CASTEP User Training Workshop in Oxford, UK
The CASTEP developers will hold a User Training Workshop 18th-22nd September in Oxford. This workshop will introduce the fundamentals of density functional theory (DFT), and everything required to use the CASTEP DFT program for high-quality research simulations of materials. The course will cover a wide range of materials properties, from band-structures to NMR, EELS to phonons. More details are available here.
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
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.