  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 of our daily lives. Due to the inherent complexity of batteries
and their components, the use of computational approaches on all length and
time scales has been largely evolving within 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 a
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.
