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.

Using machine learning to predict the properties of materials and molecules.

A path integral simulation of water

Modeling nuclei as quantum particles, to predict the behavior of matter at finite temperature.

Looking for patterns and structure-property relations in complex materials

Bridging length and time scales between atomic-scale phenomena and thermodynamic processes

Modelling sophisticated experiments to understand water and interfaces.

Understanding hydrogen-bonded materials, with atomistic modeling and machine learning