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Materials Theory Group

 

Castep 2

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 more complete list of CASTEP functionality is available here

CASTEP is available for academic use under a recently agreed cost-free worldwide source code license. For further information and for research-group license forms, see the CASTEP website.

Latest news

Visualising potential energy surfaces using dimensionality reduction

25 November 2021

Computational structure prediction has emerged as a highly successful approach to the discovery of new materials. Candidate structures are created by constructing the most stable configurations that can be adopted by a given...

The elements of life under pressure

1 July 2021

First-principles structure prediction sheds light on high-pressure compounds formed from carbon, hydrogen, nitrogen and oxygen.

AIRSS for battery cathode materials

15 June 2021

A team of researchers at Cambridge and University College London have developed a computational framework for battery cathode exploration based on ab initio random structure searching.

Anatase-like Grain Boundary Structure in Rutile Titanium Dioxide

30 April 2021

A collaboration between researchers at Cambridge and AIMR has shed light on grain boundary structures in titania.

Physics World Breakthrough of the Year finalists for 2020

17 December 2020

A paper coauthored by Chris Pickard and Bartomeu Monserrat has been selected as a Top 10 finalist in Physics World's breakthroughs of the year for 2020.

An upper limit for the speed of sound

17 November 2020

A collaboration involving Bartomeu Monserrat and Chris Pickard was featured on both the University website and the Department website .

New fellowships for Chuck

17 November 2020

Congratulations to Chuck Witt, who began recently as a Schmidt Science Fellow and as a Junior Research Fellow at Christ's College, Cambridge! The Schmidt award is intended to catalyze new research directions and...