HPC Materials Chemistry Consortium

Strategic Vision Statement

The HPC Materials Chemistry Consortium exploits the latest developments in HPC technologies, in a wide ranging programme of development, optimisation and applications studies aimed at modelling and predicting the structures, properties and reactivities of functional materials, including catalysts, ceramics, minerals and molecular materials. The programme embraces both large scale simulations based on forcefields and electronic structure techniques employing both Density Functional Theory, Hartree Fock and hybrid techniques. Strong emphasis is placed on code development and optimisation for MPP platforms while several applications highlight systems of industrial importance. There is strong symbiosis between the modelling studies of the consortium and experimental programmes.

One day meetings

Meetings of the consortium are held every six months. Typically the day is split into two: the morning session for presentations on research that was allocated resources over the last six-month period and an afternoon session when our formal meeting is held. The morning talks also include technical aspects of the code(s) used and their implementation/performance on HPC resources. Agenda items for the afternoon session typically include a report on the consortium's reserves and/or proposal plans for national compute resources, allocation of CPU time for the last and next six-month periods (reports and proposals from members discussed) and organisation of usergroups or workshops (used as an effective way to address specific issues relating to either a particular code(s) or to a particular approach/methodology within Materials Chemistry).


The Consortium

The national compute resource, which is subdivided among our members, is funded/provided by EPSRC. We believe the consortium model provides a cost-effective and efficient way to allocate HPC resources, particularly as we implement a peer-review system that provides face-to-face feedback on proposals, considers interim proposals, operates an open management system (projects and reports archived on our website), is flexible enough to allocate CPU time on-the-fly for top-ups and code or initial capability testing. Moreover, our meetings provide an opportunity to share knowledge/problems within the field of Materials Chemistry, including the current hands-on experience of implementing key software on the HPC platforms.