The accuracy and efficiency of electronic-structure methods to understand, predict and design the properties of materials has driven a new paradigm in research. Simulations can greatly accelerate the identification, characterization and optimization of materials, with this acceleration driven by continuous progress in theory, algorithms and hardware, and by adaptation of concepts and tools from computer science.
Read about all of this in a special Insight piece written by Nicola Marzari and collaborators for Nature Materials 20, 736-740 (2021): Electronic-structure methods for materials design.