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Materials Theory Group

 
A real-space way to do your electrostatic sums

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...

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Total Energy and Force Methods 2018

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...

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A possible route to room-temperature superconductivity under pressure

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...

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Complex atomic networks

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...

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Public release of the AIRSS package

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...

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A potential way to make graphene superconducting

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...

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Carbon and oxygen at extremes

Carbon and oxygen at extremes

12 October 2016

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...

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The end of water

The end of water

12 October 2016

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 H 2 O at extremely high pressures. One of the results of the...

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Aluminium at terapascal pressures

Aluminium at terapascal pressures

12 October 2016

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...

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Predicting interface structures

Predicting interface structures

6 October 2016

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...

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