This project, based at Institute for Molecular Science (IMS), is developing theoretical and computational methodologies in molecular and materials science which aim to analyze and predict various properties of nanoscale materials through extensive and accurate computations.  The project must therefore develop simulation software for computational nanoscience based on theoretical processes, which will be optimized for the Next-Generation Supercomputer. Research activities are being conducted in collaboration with academic and industrial researchers in Japan, and focus on three fields: "Next-Generation Functional Nanomaterials for Information Technology", "Next-Generation Nano Biomolecules", and "Next-Generation Energy", which we refer to as the grand challenge targets.