A high-performance computing infrastructure for data-driven research on sustainable energy materials
This proposal aims to build a high-performance computing infrastructure for supporting the discovery of new materials for sustainable energy production, storage, and use. The core group at DTU are world-leading experts in this field but the system will be open also to other researchers. This type of computational science is mainly based on simulations (electronic structure calculations) and the planned infrastructure will therefore be tailored to this use (CPU based). The simulations to be conducted on the infrastructure will mainly target materials for applications in the areas of (electro)catalysis relevant for the sustainable production of fuels and chemicals, new types of batteries, solar cell materials, and biomolecules.