At COSMO we perform computer simulations of materials at the atomic level, reproducing the motion and the behaviour of the atoms at the nanoscale in order to further our understanding of the mechanisms that underlie the macroscopic properties of materials, and to improve them by means of rational design.
To achieve this goal we have to exploit fully the interdisciplinar nature of Materials Science, combining insight from physics, chemistry, biology and engineering. We use state-of-the-art modelling techniques, including methods borrowed from machine learning and data science, to perform simulations that are accurate and predictive, and capture at the same time subtle physical effects and complex, large-scale structural features. Oftentimes, we have to develop and implement our own computational techniques.