Home >

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.

Second Gaussian/SAC-CI Workshop

   As a result of recent advances and increasing reliability of computational chemistry, quantum-chemical computations are frequently performed to obtain guiding principles in research and development. This workshop is designed to demonstrate how the Gaussian program and the SAC-CI method included in it are used for understanding and designs of photo-electronic processes in molecules, materials and biological systems.
   Gaussian is a suite of quantum chemistry programs most widely used all over the world. It covers the most important programs from semi-empirical and DFT to high-level ab initio quantum chemical theories and has been applied to study the electronic processes of atomic and molecular phenomena. The SAC-CI theory included in Gaussian is a reliable method that is useful to clarify the principal aspects of science and chemistry exhibited by the excited and ionized states of molecules. In this workshop, we will teach the basic quantum-chemistry concepts related to the SAC-CI theory through a series of practical exercises so that the participants will gain the expertise to use the program in practical applications. This workshop will be particularly useful for those who want: 1) to use Gaussian and SAC-CI to study molecular excited and ionized states; 2) to design photo-electronic materials; and 3) to clarify the origin of photo-biological functions and phenomena. The lecturers consist of the proposer and the developers of the SAC-CI methodology. They will teach, in an easy-to-understand format, the most advanced, most sophisticated uses of this theory.
   The first workshop held in June received so good reputation that we had to close our registration well in advance. Then, in this workshop, main subjects will not be much modified, except some improvements will be done based on the experiences of the first workshop. Please plan to attend the reception, which was useful for the participants to ask questions to the lecturers on the subjects they were interested in. Some details of the workshop are as follows:
-> From 10:30 am, August 12 to 5:00 pm, August 13, 2010 (reception from 6:00 pm on August 12).
-> At Campus-Plaza-Kyoto (Congress Room 1, 2nd floor) located approximately a 5 minute walk to the west of the north (main) gate of JR Kyoto Station.
-> Lecturers: H. Nakatsuji, M. Ehara, J. Hasegawa, R. Fukuda, T. Miyahara, H. Nakashima, Y.I. Kurokawa
For more details, please visit Japanese version.

"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.

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.

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