Computational modelling of batteries: First-principles quantum chemistry meets continuum approaches

Due to the importance of electrochemical energy storage for our future sustainable supply of energy, there are increased research and development activities worldwide with respect to secondary, i.e. rechargeable batteries. Computational modeling of structures and processes in batteries is becoming inceasingly more important, first, in order to obtain a deeper understanding of the fundamental principles underlying the operation of batteries, and second, as a contribution to the development of batteries with improved properties. From a theoretical and computational point of view, the modeling of batteries is rather challenging due to the complexity of the structures and processes present in the anode, electrolyte, and cathode of batteries and at their interfaces. Typically, properties at different length and time scales contribute to the performance of batteries necessitating a multi-scale approach.