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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…

The field of two-dimensional materials has seen enormous growth since the discovery of graphene, largely driven by the promise of exotic electronic properties that can be exploited in novel applications. Unfortunately many of the two-dimensional materials studied thus far exhibit either large band gaps or high mobilities but not both.Scientists at …

An international collaboration, including the University of Cambridge, has shown that quantum mechanical effects are central to the high temperature (up to 203K, -70 degrees Celsius) superconductivity that has been measured in hydrogen sulphide under extreme compression.Earlier results of the collaboration addressed the superconducting mechanism[1]…

Under normal conditions the noble gases, helium, neon and the heavier argon, krypton, xenon and radon, are unreactive. One of the enduring geochemical mysteries is the apparent lack of xenon in the Earth's crust and atmosphere. It has long been speculated that xenon might be locked up in compounds under extreme compression within the Earth - but li…