This workshop will address emergent materials and fundamental processes relevant in the context of renewable energy production, storage, conversion, and usage. The transition to sustainable energies from traditional energy sources based on fossil fuels or nuclear power is presently hampered by the low efficiencies or high costs of the available materials. The development of new materials by engineering their structure at the nano-scale is recognized to be the main bottleneck for both technology and basic science. Rational materials design holds the promise to drastically increase the performance of both renewable energy conversion and energy storage. In this sense, new materials are a key element for a possible transition towards a more sustainable energy economy. The discovery and understanding of new physical and chemical processes underpins the development of a new generation of materials with improved performances, which could not be achieved by just incremental optimization. Understanding the interplay between structure, energetics and function of this new generation of materials makes this field also very appealing from a fundamental scientific point of view. Since the structure at the atomic scale is usually responsible for the observed efficiencies, this field is an ideal playground for collaborations between experiment and theory. In particular computational modelling can help to gain insight into the elementary processes at the nano-scale and might thus guide the development of future applications in this field.