Materials Modelling using Tera and Petascale Computing

Daresbury 2022

Location: Daresbury Laboratory

Wednesday 6th to Friday 8th, July 2022

The HPC Materials Chemistry Consortium, established in 1994, has played a major role 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 HEC 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 EPSRC proposals, we have modest funds for holding a conference where we can invite our distinguished external advisors, a couple invited speakers, and we have also invited a member of EPSRC. The conference registration fee is £135 per person (or £75 per person attending Wednesday to Thursday afternoon or Thursday to Friday). This will be our fifth 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 HEC resources, namely THOMAS, YOUNG, ARCHER and ARCHER2.

We plan for the meeting to follow the format used in our previous MCC conferences, i.e. running over three days from lunchtime to just after lunchtime and 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 eight themes of the consortium (Reactivity and Catalysis; Environmental and Smart Materials; Biomaterials and Soft Matter; Materials for Energy Generation, Storage and Transport; Materials Discovery; Fundamentals of Bulk Materials; Fundamentals of Surfaces and Interfaces; and Fundamentals of Nano-dimensional Materials). Please use the links to gain access to more details.

We hope to see you all in Daresbury!

Scott, Richard, Alexey, Georgia, Tom, and Alin.