Exascale computing will have a profound impact on everyday life in the coming decades. At 1018 operations per second, exascale supercomputers will be able to quickly analyze massive volumes of data and more realistically simulate complex processes. The goal of the NOMAD Center of Excellence is to bring computational materials science to the next level of supercomputing. The NOMAD CoE assesses and exploits the characteristics of extreme-scale data and exascale computing for computational materials science, to enable investigations of systems of higher complexity (space and time), consideration of metastable states and temperature, and all this at significantly higher accuracy and precision than what is possible today.
Systematic studies and predictions of novel materials to solve urgent energy, environmental, and societal challenges require such significant methodological advancements targeting the upcoming exascale computers. Key NOMAD examples are catalytic water splitting for hydrogen production and the transformation of waste heat into useful electricity.