Materials for Lithium Ion Batteries: Challenges for Numerical Simulations

We present an overview of numerical challenges in simulating electronic and transport properties of battery assemblies. Li diffusion paths within inorganic materials (olivine phosphates) are investigated using a dedicated accelerated molecular dynamics approach. The need of many-body electronic structure calculations is illustrated for the evaluation of intercalation potentials (LDA/GGA+U) and of transport properties (LDA-DMFT). Steps towards the improvement of silicon based anodic materials are shown. All in all, the framework of an ab initio simulation platform for materials for power storage is sketched.