Atomistic simulations have become widely used to predict the properties of materials, to understand their behaviour with respect to environment, and to guide in the design of the materials. In recent years these simulations have also been used in conjunction with specially designed methodologies that aim to discover new materials. These methodologies are based on global optimization of structures, such as minima hopping, random, genetic and evolutionary algorithms, and particle swarm optimization.
These computational techniques provide new perspectives for investigating both energy harvesting and storage materials.
This symposium will cover all atomistic simulations-based activities (methodological developments and applications) which contribute to the understanding, the improving and the discovery of new materials for energy such as batteries, fuel cells, photovoltaic, thermoelectric, piezoelectric materials etc. Current progresses in this rapidly moving area will be discussed.