Can first principles calculations aid in lithium-ion battery design?

The possibility of calculating voltage curves for electrode materials in lithium-ion cells in introduced. These calculations rely on the use of modern high speed computers and require only the crystal structure of the host material as input. This means that voltage curves for new materials, which have not yet been synthesized, can in principle be calculated. This is by no means a replacement for experiments, but rather it could provide a systematic method for prioritizing a list of materials synthesis projects.