Session

DescriptionEverything in life is made of a material, understanding materials is key to understanding the world. Simulations, the “third pillar of science”, are an essential tool for every material and chemistry scientist. The availability of data combined with machine learning algorithms and High Performance Computing has made possible to create a new fourth pillar. However the evolution of computer architectures brought more powerful and diverse systems (expanding what is computationally achievable) as well as the need to create new algorithms and scalable methods. Today grand challenges in material discovery are approached using High Performance Computing as well as High Throughput Computing and ensemble methodologies. This minisymposium brings together the expertise built over the years by material scientists and computational scientists in the European Centre of Excellence in HPC application and the equivalent UK initiative. All these projects are acting at the forefront of transition into the Exascale era with a particular attention at conceiving the new generation of scientific codes. We will ask invited speakers to share strategies, lessons learnt and successes. To conclude we will host a panel of four people discussing the role of domain specific libraries in achieving portability, productivity and performance in complex material science codes.