The significance of High Performance Computing in materials research has recently been recognised by the Engineering and Physical Sciences Research Council (EPSRC) in the award of £4 million to a consortium of partners to create a new national supercomputing centre, the Materials and Molecular Modelling Hub. The HPC facility that the MMM Hub hosts is known as Thomas, a 17,000 core machine designed to support small to medium sized capacity computing focusing on materials and molecular modelling.

The launch of this Tier 2 supercomputer on the 14 September was designed to raise awareness amongst the entire UK Materials and Molecular Modelling community of the accessibility and capabilities of this new UK-wide High Performance Computing Hub.

We were pleased to meet researchers, support staff, academics and industry members from across the interdisciplinary field of materials, be they physicists, chemists, engineers, materials scientists, biologists, geologists and more.

We welcomed leaders in the field, including Dr Susan Morrell (EPSRC), Prof. Mark Miodownik (UCL) and Massimo Noro (Science Leader High Performance Computing at Unilever). Full talks and presentations are available below, as well as the panel Q&A podcast.

From our Researchers

Guest Post: Inspiring New Science

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Lei Tan is a PhD student from Queen Mary University of London under the guidance of three supervisors: Prof. Martin Dove, Dr Andrei Sapelkin and Dr Alston Misquitta. She is currently studying the structure of metal chalcogenide nanoclusters, in particular a group called magic-size clusters that have an extremely small size (knowledge of their structures at an atomic level is critical for further understanding).  In her work, Tan combines experiment methods (xray total scattering, neutron scattering) and simulation (DFT and Reverse Mont-Carlo modelling), requiring large amounts of CPU time. She is one of the pilot users of the Thomas supercomputer. I...
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“Terrific computational science across length and time scales”

“immediately kindled my enthusiasm”

“All of the afternoon’s talks were related in some way to my research and greatly inspired me”

Panel Session led by Clare Gryce

Dr. Francesca Baletto

Modelling ‘Magic’ Nanoparticles, KCL

Dr. Rachel Crespo-Otero

Modelling Aggregation Induced Emission In Molecular Crystals, QMUL

Dr. Elton Santos

Atomistic Control of Dynamical Properties of Energy Materials and Beyond, Queen’s University Belfast


Dr. Susan Morrell

Why Tier 2 Centres? EPSRC

Dr. Massimo Noro

Modelling for Industrial Applications, Unilever

Prof. Daniele Dini

Advanced Modelling of Surfaces and Interfaces with Focus on Tribological Applications, Imperial College London

Prof. Chris Pickard

Random Explorations of Materials Structure Space: working with computers and nature, The University of Cambridge

Prof. Mark Miodownik

Materials for the 21st Century, UCL

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