Research Areas

In this project, we develop a new reaction theory based on density functional theory (DFT) for figuring out the mechanisms of photo- and electro-chemical reactions and for designing new functional materials by quantum chemistry. Quantum chemistry has extended its applicability with the increase of computer power and plays a inreplaceable role in verifying experimental results. It is one of the main pillars of computational science using K computer. DFT is the main theory of quantum chemistry. For its high parallelization and Order-N efficiency, DFT is better suited for calculations on K computer. However, it has been difficult to apply it to the theoretical analysis of chemical reactions involving electron transfers due to its limited applicability. So far, we have developed long-range correction (LC) scheme to overcome these significant problems of DFT including the charge transfer problem. In this project, we will extend LC-DFT to more practical one by collaborating with experimental and other field theoretical investigators. Using this new theory, we will clarify the mechanisms of significant photo- and electro-chemical reactions and suggest new functional materials

Research Subject

1. New developments of photo- and electro-chemical reaction theories
2. Developments of high-speed computational algorithm of DFT used on K computer
3. Reaction mechanism analyses and new functional material designs on

Related links

1. RIKEN Advanced Institute for Computational Science Website_Laboratories Page