Next Generation of Nanoscience Integrating Three Fields

～Towards reality beyond the imagination～

CMSI is the hub of a research network pursuing research in Field 2 "New Materials and Energy Creation" within the Next-generation Supercomputer Strategy Program of MEXT. It serves as the nucleus for three operating institutions (in the fields of condensed matter physics, molecular science, and materials science) and 11 cooperating institutes and universities. The result is a research organization that goes beyond the boundaries separating individual research fields.
The objective of the Initiative is to nurture an open community in which researchers and developers in these fields from industry, government and academia can freely participate. The ultimate goal of the computational materials science is to expand and deepen the headwaters of basic science and turn it into a torrent of applied research capable of manipulating material functions and energy conversion.
The following strategic issues have been established as a pathway to this goal.

■ Next-generation advanced device science
	As semiconductor devices become smaller and smaller, it will become difficult to design or predict the operation of semiconductor devices using the existing techniques in the very near future. The next-generation supercomputers will enable us to achieve simulations of whole practical nanoscale devices, based on electronic theory, and to develop guidelines for designing new devices that incorporate the qu a nt u m effect s t h at cont rol nano-level phenomena.

■ Next-generation advanced device science

As semiconductor devices become smaller and smaller, it will become difficult to design or predict the operation of semiconductor devices using the existing techniques in the very near future. The next-generation supercomputers will enable us to achieve simulations of whole practical nanoscale devices, based on electronic theory, and to develop guidelines for designing new devices that incorporate the qu a nt u m effect s t h at cont rol nano-level phenomena.

■ Energy conversion
	Finding new materials that will revolutionize the ways in which we convert and store energy is one of the most urgent issues of the day. Simulations on a scale never before seen will identify the basic processes of fuel cells, methane hydrate and so on a nd loc ate prom isi ng mater ia ls . I n t h is way, t he computational materials science will build the foundation for next-generation energy technologies.

■ Energy conversion

Finding new materials that will revolutionize the ways in which we convert and store energy is one of the most urgent issues of the day.
Simulations on a scale never before seen will identify the basic processes of fuel cells, methane hydrate and so on a nd loc ate prom isi ng mater ia ls . I n t h is way, t he computational materials science will build the foundation for next-generation energy technologies.

■ Molecular function and matter transformation
	CMSI is working to identify the structure and functions of nanoscale molecules and molecular ensembles in order to find ways to control these functions. Viruses is one example of such molecular ensembles. T he ne x t- g e ne r at i o n supercomputers will be used to perform all-atom simulations of viruses a nd determine the m o l e c u l a r m e c h a n i s m o f i n fe c t i o n a n d immunity. Discovering the behavior of antiviral agents will make it possible to control viruses and finally conquer infectious diseases.

■ Molecular function and matter transformation

CMSI is working to identify the structure and functions of nanoscale molecules and molecular ensembles in order to find ways to control these functions. Viruses is one example of such molecular ensembles.
T he ne x t- g e ne r at i o n supercomputers will be used to perform all-atom simulations of viruses a nd determine the m o l e c u l a r m e c h a n i s m o f i n fe c t i o n a n d immunity. Discovering the behavior of antiviral agents will make it possible to control viruses and finally conquer infectious diseases.

■ Basic science of novel quantum states / new materials
	Achievements in basic research on material diversity and hierarchies, such as the discovery, elucidation, prediction of new concepts in physics and new quantum functionalities, are the intellectual property of humanity. At the same time, they are also an important source of future applied research. CMSI is pursuing state-of-the-art basic research into condensed matter physics and quantum chemistry, in areas such as the search for novel quantum states in strongly correlated quantum systems, elucidation of the dynamics of electron systems, prediction of the quantum finestructure of molecules, and emergence of new f u nct iona lit ies t hrough fluctuations and dynamics. This rich source will one day provide great benefits to humanity.

■ Basic science of novel quantum states / new materials

Achievements in basic research on material diversity and hierarchies, such as the discovery, elucidation, prediction of new concepts in physics and new quantum functionalities, are the intellectual property of humanity. At the same time, they are also an important source of future applied research. CMSI is pursuing state-of-the-art basic research into condensed matter physics and quantum chemistry, in areas such as the search for novel quantum states in strongly correlated quantum systems, elucidation of the dynamics of electron systems, prediction
of the quantum finestructure of molecules, and emergence of new f u nct iona lit ies t hrough fluctuations and dynamics. This rich source will
one day provide great benefits to humanity.

CMSI will strategically promote research in these areas, while at the same time providing wide-ranging support for research into future prospective areas in order to develop the field of computational materials science.

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