CoMPASs: computational materials science and mathematics at the particle and atomistic scales

The goal of this workshop is to bring together researchers in computational materials science and mathematics to discuss mathematical models and algorithms essential for understanding and simulating materials at the atomic, molecular, and particle scales. Set against the backdrop of emerging high-performance computational resources, such as the UK’s forthcoming first exascale supercomputer to be sited in Edinburgh, the workshop will focus on the development of new mathematical and algorithmic methodologies aiming to make the most of the computational power of future computer architectures in materials simulation. The workshop will stimulate research collaborations between researchers from the UK, EU and USA, and will offer the opportunity for mathematicians to learn more about the new challenges and opportunities these computational platforms will bring. Topics to be discussed will include novel approaches to computational multi-tasking and sampling; optimisation methodologies such as numerical continuation and deflation; coarse-graining and model reduction; and the rigorous mathematical analysis of such methodologies.