Next-Generation Integrated Nanoscience Simulation Software Research and Development

Scope of the Project

Prof. Fumio Hirata, General Manager
Next Generation Integrated Nanoscience Simulation Software
Next Generation Supercomputer Project


Up until March, 2006, for a period of three years, we performed research activities in order to demonstrate the usefulness of GRID in nanoscience, as a part of the "National Research Grid Initiative (NAREGI)", a very-high-speed computer network formation project in Japan. In April, 2006, we began research and development of the Grand Challenges [1] Application Software in Nanoscience project, as a part of the Next-Generation Supercomputer (NGS) project, funded by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), in Japan.

NGS is a national project to build a flagship machine to maintain our position in developing leading-edge technologies in science and engineering. It also aims to build a strong IT infrastructure in Japan by expanding NGS use downstream. The purpose of this project is not just the development of a "huge machine", but simultaneously aims for the creation of a new paradigm in the computational sciences for our country.

Until now, computational science has played an important role in various fields, such as a material design and earth environment, and is growing in stature as one of society's technical bases. Computational science targets phenomena at nanoscales, where various functions of materials and biomolecules are discovered. It holds great promise as a technical base for such advancements as "individually tailored medical treatments" based on a person's own genetic code, and "intelligent production" in industry in the 21st century. On the other hand, nanoscale phenomena remains an extremely challenging subject from the viewpoint of traditional theoretical chemistry and physics. Our project's goals can never be attained unless we jump out of old frameworks and take a giant leap, especially in theoretical and computational scientific methodologies, such as quantum and statistical mechanics, and molecular simulations.

For grand challenge research topics in the nanosciences, we have considered these factors and goals and have selected the following three targets:

(1) Next generation Functional Nanomaterials for Information Technology
Establish methodologies by which we can simulate the electronic control of nanomaterials.
Developing the base for new electronic devices which will be built from bottom-up nanotechnology.

(2) Next generation nanobiomolecules
Establish methodologies which can carry out the simulation of interactions at a free energy level, self-organization and the dynamic behavior of nanoscale materials which comprise living objects.
This will build the research base for next-generation living object simulations.

(3) Next generation energy
Establish computational scientific methodologies which can be implemented to design efficient catalysts and enzymes. For example, this could involve revealing detailed enzyme reactions, an essential process in generating ethanol from the biomass of plants.

@These targets are recognized as important technologies and tasks in the countryfs gfour major intensive development areas.h I think they are not only essential for establishing technical bases in industry and medicine, such as the aforementioned "intelligent production" in the 21st century and "individually tailored medical treatment" based on a person's own genetic code, but these research tasks are also vital in connection with human beings' base of existence itself. Therefore they are targets suitable to be called "grand challenge targets."

@We intend to develop new theories as required, computational scientific methodologies and computational programs by facing the challenges presented by the targets in this project, and contributing to the success of the NGS project in this manner.

[1] Grand challenge: Targets in nanotechnology and life science fields, which require broad practical use of the results of computational technology. These are cited as important fields in the Science and Technology Basic Plan of Japan.

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