Adam Jackson won the 2013 High Performance Computing (HPC) Symposium poster competition. The poster: Ab initio thermodynamics for the design of energy materials shows the value of being able to use the Bath University Computing Services (BUCS) HPC Aquila service for his PhD research: Building-integrated functional coatings (supervisors Dr Aron Walsh, Professor Laurie Peter & Dr Darrell Patterson).

2013 HPC symposium poster winner

Background to Adam's work

There is a need for clean energy to be as plentiful and cheap as traditional, fossil fuel energy generation.   We want clean energy grid parity sooner rather than later.  One of the tools for speeding up this process is to use HPC technology.

Adam's research involves building a database of compounds which are used to form new photovoltaic materials (similar to a strip on a solar powered calculator) and testing what reaction conditions (mainly temperature and pressure variables), do the different materials work well under.  The advantages of using HPC to test from first principles rather than in a lab are numerous:

  • Computational testing results in a consistent data set
  • Time-consuming blind alleys can be avoided
  • Quicker identification of the more promising materials
  • Tests can be run in an idealised way

The value of HPC capability at the University of Bath

Adam's research takes place at the Centre for Sustainable Chemical Technologies, an important hub for sustainable chemistry in the UK.  Researchers from the Centre recognise the value of having access to a well-supported, local HPC service.  Support for the BUCS Aquila HPC service is led by Dr Steven Chapman.

Value of local HPC Aquila service

Different HPC facilities fulfil different needs for a researcher and this is highlighted in the computational details section of the poster.  Local services allow a user to run test over a number of days.  Researchers can test their code quickly on Aquila and can ask for support if they run into difficulties.  Using a locally managed facility allows researchers to build their knowledge and confidence in a supported environment before applying to national facilities.

Any limits?

The limit of any great piece of kit is having the right people to use it.  The Department of Mathematical Sciences highlighted the need for getting more people to use modern supercomputing facilities at the 2013 HPC symposium.  See details for the Scientific Computing course .

The University of Bath is lucky to have attracted researchers like Adam.  Adam is clear that being able to access the Aquila HPC service enables his important research.  HPC is a local facility that needs to be well resourced and invested in to allow the University of Bath to meet its research strategy aims.

Follow Bath University's HPC service on twitter at @BathHPC .

Posted in: Advancing Research Computing, High Performance Computing (HPC), Research