  Materials design based on density functional theory (DFT) calculations is an
emergent field of great potential to accelerate the development and employment
of novel materials. Magnetic materials play an essential role in green energy
applications as they provide efficient ways of harvesting, converting, and
utilizing energy. In this review, after a brief introduction to the major
functionalities of magnetic materials, we demonstrated the fundamental
properties which can be tackled via high-throughput DFT calculations, with a
particular focus on the current challenges and feasible solutions. Successful
case studies are summarized on several classes of magnetic materials, followed
by bird-view perspectives for the future.
