First principles calculations for electrode materials in lithium ion batteries

First principles calculations in the simulation and design of electrode materials for lithium ion batteries are reviewed. With these computational methods, progress has been achieved in various problems such as electronic structure and electrical conductivity, lithium ionic diffusion, intercalation potential, local atomic relaxation and phase transition during charge/discharge processes, surface properties of electrode materials, and so on. These theoretical results are helpful to our understanding of the material properties, and give guidance to experimental design.