Electronic-structure methods for materials design

Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design materials. 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. Nevertheless, the capability to identify and characterize materials relies on the predictive accuracy of the underlying physical descriptions, and on the ability to capture the complexity of realistic systems. We provide here an overview of electronic-structure methods, of their application to the prediction of materials properties, and of the different strategies employed towards the broader goals of materials design and discovery.

Automated summary

Simulations, using electronic-structure methods such as density functional theory, have driven a new paradigm in research by accelerating the identification, characterization, and optimization of materials. The accuracy and efficiency of these methods rely on the predictive accuracy of underlying physical descriptions and the ability to capture system complexity. Continuous progress in theory, algorithms, and hardware, along with the adaptation of tools from computer science, play a key role in advancing materials science.