The combination of increased computing power and the improvement and streamlining of numerical techniques over the past decade have allowed for high quality first principles density functional theory calculations to be routinely performed on large numbers of compounds. This computational power, when combined with high quality materials databases, can be used to predict many materials properties without experimental input. This allows us to use high-throughput computations to screen hundreds or thousands of materials to find those few with superior properties.
Using high throughout calculations to study a given class of materials requires developing computationally efficient predictors for the properties of interest. Thus far, we have focused our efforts on performing high-throughput calculations to discover improved oxide thermoelectrics and ferroelectrics. Future work includes expanding high-throughput computations to more challenging materials and properties.