Welcome to Quantum Chemistry Research Institute (QCRI)
QCRI is a research institute of quantum chemistry and through which we want to make an important contribution to science and technology and thereby to the happiness of humanity.
Basic concept
"Developing novel quantum theory and concept in chemistry and physics" is the theme of our institute. We aim to figure out universal principles in chemistry and physics and therby to predict new phenomena by applying these 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.
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.