Highlights

An icy treasure map

27 June 2018

The phase diagram water ice is extremely complex, and has implications ranging from cloud formation to ice skating. Experimentally, 18 crystalline ice phases can be formed under various conditions, and many others have been proposed theoretically. A collaboration between the University of Cambridge and the École...

Research Assistant/Associate (Fixed Term) - Algorithms to navigate material structure space

19 June 2018

Research Assistant/Associate (Fixed Term) - Algorithms to navigate material structure space Department/Location: Department of Materials Science and Metallurgy, West Cambridge Site Salary: £25,728-£38,833 Reference: LJ15801 Closing date: 22 July 2018 University of Cambridge, Department of Materials Sciences &...

Learning energies from random searches as you go

17 April 2018

First principles structure searches, where initially random atomic configurations are repeatedly relaxed to low energy arrangements according to quantum mechanical forces, have led to the discovery of many fascinating structures and phenomena (from the formation of xenon oxides under pressure, to high temperature...

A real-space way to do your electrostatic sums

22 January 2018

Computing the energy of infinite arrays of point charges, interacting with each other through Coulomb’s potential, is a central task in materials modelling. Typically, modern implementati ons of Ewald's method, which splits the problem into two separately convergent sums; one in real space and the other in reciprocal space...

Total Energy and Force Methods 2018

3 November 2017

Dear Colleagues, We would like to invite you to Total Energy and Force Methods 2018 , the next workshop in the “mini” series of Computational Physics and Materials Science events. The workshop will take place in Cambridge, UK, from 9 th January to 11 th January 2018 . The workshop will focus on the most recent developments...

A possible route to room-temperature superconductivity under pressure

13 October 2017

The hunt for high temperature superconductivity has been reinvigorated by the experimental discovery that compressed H 2 S exhibits a T c of up to 203K at megabar pressures (1Mbar=100GPa). A collaboration between the University of Cambridge and Jilin University has published the results of a computational search for...

Complex atomic networks

11 September 2017

Complex network analysis is a computational tool that be been used to study problems as diverse as uncovering hidden social groupings and divining new tasty recipes. A collaboration between researchers in the University of Cambridge Materials and Physics Departments have introduced a way to use complex network analysis to...

Public release of the AIRSS package

15 August 2017

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 . AIRSS has been used in a number of landmark studies in structure prediction, from the structure of SiH...

A potential way to make graphene superconducting

12 October 2016

A group of scientists including Professor Chris Pickard, have discovered a potential way to make graphene – a single layer of carbon atoms with great promise for future electronics – superconducting. The study, performed in collaboration with UCL, Stanford University and the SLAC National Accelerator Laboratory is...

Carbon and oxygen at extremes