A range of different energy storage devices are being developed, but in all cases their performance is crucially dependent on the properties of their component materials. Indeed, innovative materials science lies at the core of advances that have already been made in this field, an excellent example being the rechargeable lithium battery. This chapter highlights some of the exciting advances made in computational studies of lithium battery materials in recent years. It discusses several examples to illustrate the kinds of significant contributions atomistic simulation can make, focusing on recent progress in analyzing electronic structure, lithium transport, structural disorder (including defect chemistry), as well as surface configurations, in two important classes of cathode materials, namely, layered oxides and olivine phosphates. This edition first published 2013 © 2013 John Wiley &amp
Sons, Ltd.