Batteries will have a key role in the transition towards a clean energy-based world. Indeed, secondary batteries possess high energy density, flexibility and great conversion efficiency. The rapid increase of energy storage demand (both for electric vehicles and stationary), could lead to the depletion of the limited and centered resources increasing the overall cost.

Therefore, in recent years research is focusing on the discovery of new materials enabling alternative low cost, long lasting, storage systems. Computational materials science accelerates the screening playing a key role in the quest. Batteries are a very complex system, composed of a number of cells connected either in parallel or series, and each cell is a stack of anodes, cathodes and electrolyte layers, composed of multiple and different materials.

Therefore, various theoretical approaches on different scales must be adopted to describe the full cell. In this session the current status of the field will be assessed with an emphasis toward present key advances and future needs.