Modelling of Advanced Functional Materials
using Terascale Computing
University College London
When: Wednesday 28th to Friday 30th, March 2012
The HPC Materials Chemistry Consortium, established in 1994, has played a major rôle in UK computational science. Since its foundation it has exploited 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 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.
In our current EPSRC proposal, we promised to hold a mid-term review and invite an external international panel to help us to assess the current and future directions / programme of work of our consortium. To this end we are organising a conference where we hope members will showcase the excellent work to date (as well as give a few insights into future work) that has been made possible with our access to HPC.
The meeting will be composed of three invited talks from the international panel; a poster session; a conference meal; and a series of 20 minute talks, grouped into the seven themes of the consortium (Reactivity; Surface and interfacial science; Environmental materials research; Nano and defect chemistry; Biomaterials; Materials for energy technology; and Quantum Devices - Modelling of Quantum Optical Devices). On the Wednesday before the start of our conference we will also hold a meeting for the next allocation of HECToR time. Please use the links to gain access to more details.
Hope to see you all soon!