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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 Polytechnique Fédérale de Lausanne h…

Research Assistant/Associate (Fixed Term) - Algorithms to navigate material structure spaceDepartment/Location: Department of Materials Science and Metallurgy, West Cambridge SiteSalary: £25,728-£38,833Reference: LJ15801Closing date: 22 July 2018University of Cambridge, Department of Materials Sciences & Metallurgy, United Kingdom and Tohoku Univer…

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 superconductors). However, the dete…

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 implementations of Ewald's method, which splits the problem into two separately convergent sums; one in real space and the other in reciprocal space, are used to do this.Densi…

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 9thJanuary to 11th January 2018.The workshop will focus on the most recent developments in the field of electronic struc…

The hunt for high temperature superconductivity has been reinvigorated by the experimental discovery that compressed H2S exhibits a Tc 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 materials that might superconduct a…

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 break materials down into …

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 SiH4 under pressure to providin…

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 published in Nature Communications…

Research has revealed the fate of the vital elements carbon and oxygen when subjected to the extremes of compression encountered in giant planets and stars.The centres of planets and stars are well hidden from us. Squeezing samples between two diamonds (diamond anvil cell experiments) have allowed some materials to be examined at pressures approach…

Computational searches for stable structures of ice and other compositions of water and hydrogen have predicted a new range of complicated water-ice phases of previously unknown structure types.This finding has led to a revision of the predicted phase diagram of H2O at extremely high pressures.One of the results of the study is the prediction that …

Under normal conditions matter is mostly empty space. Atoms are built from a dense nucleus of protons and neutrons, with the void between filled by a comparably tenuous cloud of electrons shuttling about, following quantum mechanical rules. High pressure physicists squeeze hard on this empty space (using mechanical presses, diamond anvils, or shock…

We have developed a general first-principles approach to predict the crystal structure of interfaces in materials, a technique that represents a major step towards computationally developing materials with specially designed interfaces. It is based on the ab initio random structure searching approach (AIRSS): It relies on generating random structur…

Scientists at UCL and Cambridge predict new two-dimensional ice structures on the basis of state-of-the-art computer simulations.A systematic computer simulation study has led to predictions about how water molecules freeze into a single layer of ice. These simulations, published in Physical Review Letters, reveal several models for 2D ice, includi…

A large scale community research collaboration, including Chris Pickard [1], has shown that widely used computer codes for first principles materials property prediction agree with each other. These computational tools all start from the same fundamental equations of quantum mechanics, however choices are made in the design of efficient computer al…