Outline of the Research Project

A new supercomputer is being developed as a successor to the K supercomputer. The system and application software are being developed cooperatively. It is hoped that these will help solve various social and scientific issues.

The highly integrated computer resources of the post-K supercomputer will allow us to expand our current research across many disciplines further. Realistic simulations will be made possible at the electronic and molecular scales, and will help us gain the details of chemistry and physics in complex compounds that play substantial roles in solar energy reactions and electrochemical processes. We propose to perform these state-of-the-art calculations to unravel several issues; the mechanisms of production and storage of alternative energy sources with solar cells and artificial photosynthesis; conversion and storage of energies produced in fuel cells and rechargeable batteries; separation, recovery, and storage of methane and CO₂; effective use of energies and resources produced by catalytic reactions. We are also collaborating with experimental researchers and industries to establish new energy technologies that are highly efficient, low cost, environmentally clean, and sustainable. Due to the restriction in computer resources, computational researches have been typically limited to the investigation of isolated and/or partial systems to provide only one aspect of the entire system. The post-K supercomputer is powerful enough to make such calculations obsolete; it will open new frontiers and establish the new academic standard in computational chemistry and physics, enabling the understanding of fully complex physics associated with interfaces of real materials as well as inhomogeneous electrons and molecules.