Overview

The concept

“Development of Novel Quantum-Chemical Theory and Concept in Chemistry” is the most important theme of our institute. Our research activity is aimed to figure out the universal principles in chemistry and also to predict new chemical phenomena by applying the new chemical principles.

Our dream can be briefly expressed as “Proposing Highly-Original Theory in Chemistry“. We are realizing this dream through the active discussions in the laboratory.

Theoretical approaches can directly investigate the essential part of the chemical phenomena, which is a great advantage over the experimental studies. This is because theoretical study is free from the restrictions such as the limitation in the experimental facilities, conditions, and chemical reagents.
With this basic standpoint, we are studying
  • General method for solving Schrödinger and Dirac-Coulomb equations,
  • Theory for studying chemical phenomena involving excited states,
  • Electronic mechanism of life phenomena,
  • Theory for studying gigantic molecular system such as proteins and crystals,
  • New concept for studying catalytic reactions, and
  • Development of relativistic quantum chemistry.

These studies have received a high acclaim from worldwide academic societies.

In order to apply our theories to the actual complex system, we are also focusing on the high-performance computing by developing efficient computational algorithm and software.

?

CREST Project of JST

?? ?Our research is one research subject of JST (Japan Science and Technology Organization) CREST (Core Research for Evolutional Science and Technology).

Research area: High Performance Computing for Multi-Scale and Multi-Physics Phenomena
Research title: Realizing Super-accurate Predictions and Giant-molecular Designs: Breakthrough of Frontiers of Quantum Chemistry with Innovative Methodologies in Computational Science
Research leader: Hiroshi Nakatsuji

? ?Quantum principles like Schrödinger equation govern chemistry, biology and physics of matter, but have been believed to be insoluble for most actual systems for over 80 years since their birth. Recently, a general method of solving these basic equations has been discovered by us. In this project, this theory will further be advanced to realize truly predictive science and quantum chemistry with innovative methodologies in computational science. Our SAC/SAC-CI method will further be expanded to be seamlessly applicable even to giant molecular systems in the designs of photo electronic processes.

Annual Report for Research Work in the fiscal year 2008