While density functional theory and molecular dynamics models are primarily used at the nanoscale, finite element modelling can be used to simulate processes that occur at a larger scale than that shown in Fig. 7. Computational studies create new opportunities to understand, design and manufacture electrochemical energy storage systems from the bottom up, based on the fundamental processes governing performance, degradation, cost, efficiency and manufacturability. Computational materials science provides a powerful tool to screen for new materials that might have an optimal combination of transition metal chemistry, conductivity and electrochemical stability. Ab initio computations are used for prediction of new chemical compositions of oxides, sulfates and phosphates8081 that could yield high capacity, which is particularly important in the search for new cathode materials. Efforts to create the ‘materials genome' have been expanding in the past few years82.