High-throughput ab initio computations for materials discovery and the Materials project Database

Many essential materials properties can nowadays be computed through ab initio methods in the density functional theory (DFT) framework. When coupled with the exponential rise in computational power available to research groups, this predictive power provides the opportunity for large-scale computational searches for new materials. Tens of thousands of novel materials can be generated and screened by their computed properties even before their synthesis, focusing experiments on the most promising candidates and exploring rapidly new chemical spaces.