Alkali metal ion batteries, and in particular Li-ion batteries, have become a key technology for current and future energy storage, already nowadays powering many devices in our daily lives. Due to the inherent complexity of batteries and their components, the use of computational approaches on all length and timescales has been largely evolving in recent years. Gaining insight in complex processes or predicting new materials for specific applications are two of the main perspectives computational studies can offer, making them an indispensable tool of modern material science and hence battery research. After a short introduction to battery technology, this review will first focus on the theoretical concepts that underlie the functioning of Li- and post-Li-ion batteries. This will be followed by a discussion of the most prominent computational methods and their applications, currently available for the investigation of battery materials on an atomistic scale.

• Received 13 December 2021
• Revised 21 February 2022
• Accepted 22 March 2022

DOI:https://doi.org/10.1103/PhysRevMaterials.6.040302