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Materials Theory Group

 
Read more at: Castep

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...


Read more at: AIRSS

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...


Read more at: SHEAP

SHEAP

sheap-small.png Stochastic Hyperspace Embedding And Projection Stochastic Hyperspace Embedding And Projection ( SHEAP ) is a dimensionality reduction method designed for visualising potential energy surfaces. Computational structure prediction can assist the discovery of new materials. One searches...


Latest news

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...

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.