News

The Materials Theory Group welcomes new faculty member and new group member Bartomeu Monserrat.Dr Monserrat has been awarded the Gianna Angelopoulos Lectureship in Computational Materials Science, which he is taking up in the Department of Materials Science and Metallurgy in January 2020.Dr Monserrat's research interests lie in first-principles qua…

On 22 January 2020, Chris Pickard will give a talk followed by a Q&A session on commercialising software.The talk will focus on the CASTEP electronic structure code.To register, and for more details, see the eventbrite link:https://www.eventbrite.co.uk/e/castep-from-research-code-to-software-product-with-professor-chris-pickard-tickets-86317328453A…

PhD student Ben Shires has been awarded a Fitzwilliam College Senior Scholarship.Ben, a second-year PhD student in the Materials Theory Group, received the award from Fitzwilliam College in November. The Scholarship is awarded annually by Fitz to its highest performing PhD students, and is provided in recognition of excellent intellectual achieveme…

Materials Theory Group member and PhD student Bonan Zhu has created an interactive online environment for the ab initio random structure searching (AIRSS) code.The environment uses binder and allows a user to access and run selected examples from the AIRSS code in-browser.You can access the in-browser interface, and try it yourself here: https://my…

Superionic materials are simultaneously liquids and solids. In a multicomponent compound, the different constituents could melt independently, at different temperatures. In a collaboration between the University of Cambridge and Nanjing University, a computational study has discovered that helium-water compounds under pressure are expected to exhib…

Research Assistant/Associate (Fixed Term) - Exploiting XFEL for High Energy Density and Materials ScienceDepartment/Location: Department of Materials Science and Metallurgy, West Cambridge SiteSalary: £26,243-£30,395 or £32,236-£39,609Reference: LJ20045Closing date: 31 August 2019Applications are invited for a postdoctoral research position in the …

Techniques which predict crystal structure are a mainstay of modern materials science. A key ingredient in these techniques is the optimisation of candidate structures, which then reveal local energy minima. Optimisations are typically carried out in ordinary 2-dimensional space (for 'flat' materials like graphene), or in 3-dimensional space (for b…

The MMM Hub is a national high performance computing hub for materials and molecular modeling. Bonan attended its annual conference (link) 5th-7th Sept 2018 and presented his poster "Interfaces in vertically aligned nanocomposites for enhanced ionic conduction - A computational study".  He was awarded the best poster prize!

Helium is the second most abundant element in the universe, but as the most noble gas it is extremely chemically inert. It strongly resists forming compounds. Iron is also highly abundant. With its excellent material properties, especially when alloyed with other elements, iron has played a central role in human development. It also forms an import…

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…

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…