Materials Chemistry Consortium

The Materials Chemistry Consortium exploits high end computing in a broad programme of work modelling and predicting the structures, properties and reactivities of materials. The consortium is a broadly based but coherent grouping comprising 36 university groups, with the emphasis on modelling at the atomic and molecular level but with growing links to models at larger length and time scales. Founded in 1994, the Consortium's scientific remit is highly dynamic with the development of new themes and the recruitment of new members as the field has evolved. Its current scientific programme is built around seven related themes: catalysis, energy storage and generation, surface and interfacial phenomena, nano- and defect structures, soft matter, biomaterials, environmental materials, The Consortium has an active programme of code development and optimisation interacting with both both dCSE/eCSE and EPSRC HPC software development initiatives. A key feature of the consortium is the range of techniques employed, embracing both force-field methods employing static and dynamical simulation methodologies and electronic structure methods with a strong emphasis in recent years on Density Functional Theory (DFT) techniques employing both periodic boundary condition and embedded cluster implementations.

Website http://www.ucl.ac.uk/klmc/mcc/
Contact Dr. Scott Woodley
Consortium Head Prof. Richard Catlow
ARCHER CSE Consortium Contact Iain Bethune

Materials Chemistry Software

In keeping with the wide range of methods employed by consortium members, MCC users make use of a wide range of codes on ARCHER. The list below covers the most widely used, linking to pages on the ARCHER website with useful information about installation, usage, tools, and performance benchmark data. Contributions from consortium members are welcome - please contact Iain Bethune in the first instance.

Density Functional Theory / ab initio

Classical

Other

Software Development

Below are a list of eCSE projects (ongoing and completed) involving consortium members, or codes which are used by the consortium: