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Materials Theory Group

 

Castep

CASTEP is a leading code based on planewave-pseudopotential density functional theory. CASTEP can calculate a plethora of properties from first-principles, including energies, vibrational properties (such as infra-red and Raman spectra), electronic response properties, NMR parameters and more. A...

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AIRSS

Ab Initio Random Structure Searching Ab initio Random Structure Searching (AIRSS) is a very simple, yet powerful and highly parallel, approach to structure prediction. The concept was introduced in 2006 and its philosophy more extensively discussed in 2011 . Random structures - or more precisely...

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Latest news

Machine learning shows how hydrogen becomes a metal inside giant planets

10 September 2020

By combining machine learning and quantum mechanics, researchers have carried out simulations to discover how hydrogen becomes a metal under extreme pressures.

MSM-AIMR Joint Online Workshop 2020

8 September 2020

In the week of 24-28 August 2020, the Department of Materials Science and Metallurgy held a Joint Online Workshop with Tohoku University in Japan.

Hierarchically Structured Allotropes of Phosphorus from Data-Driven Exploration

22 June 2020

Researchers discover new elemental phosphorus structures by using 'fragments' of phosphorus as building blocks.

New academic license for CASTEP

6 March 2020

The CASTEP developers announce a new cost-free worldwide source code license to CASTEP and NMR CASTEP for academic use.

Dr Chuck Witt joins the MTG

6 March 2020

The Materials Theory Group welcomes its newest research associate, Dr Chuck Witt.

Welcome to Dr Bartomeu Monserrat

10 January 2020

The Materials Theory Group welcomes new faculty member and new group member Bartomeu Monserrat.

CASTEP: From research code to software product with Professor Chris Pickard

9 January 2020

On 22 January 2020, Chris Pickard will give a talk followed by a Q&A session on commercialising software.