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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

New carbonates uncovered

7 January 2022

A study by Joseph Nelson and Chris Pickard of the Department of Materials Science and Metallurgy, University of Cambridge and the AIMR, Tohoku University, uses structure prediction to exhaustively explore the Ti-C-O and Al-C-O ternary systems.

Postdoc in High Temperature Conventional Superconductivity

5 January 2022

Applications are invited for a postdoctoral research position with Professor Chris Pickard at the University of Cambridge. Recent advances in computational methods have raised the prospect of the in silico design of high...

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.