The Path to the Future
Theories and experiments have long been the two main methods for scientific research. In the 21st century, however, we have added a third method: simulations by means of high performance computers. The computational materials science ( materials research in which simulations, statistical processing and other calculations are used as essential tools) will open a new doorway in science and technology with connecting theories and experiments. The target of this science is to create materials down to the nanoscopic level of a single atom and up to the level of materials for practical use in a daily life. The computational materials science is a new science that comes out of the development of high performance computers.
The goal of the Computational Materials Science Initiative (CMSI), as a part of the Next-Generation Supercomputers Strategic Program (FY 2010 - 2015) of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), is to resolve challenging problems in the area of condensed matter physics, molecular science, and materials science. Another major goal is to develop successful human resources for future advances in computational materials science. The achievements produced through the Initiative will produce revolutionarily new advances in the area of fundamental science, as well as dramatic progress in the development of devices with outstanding performance, highly efficient fuel cells, new medicines, and so on.
We will reach the stunning destination beyond the border of imagination with the help of high performance computers.
Next Generation of Nanoscience Integrating Three Fields
Towards reality beyond the imagination
CMSI is the hub of a research network pursuing research in the Field 2 "New Materials and Energy Creation" within the Next-generation Supercomputer Strategy Program of MEXT. It serves as an administrative sector for three runnig institutions (in the fields of condensed matter physics, molecular science, and materials science) and 11 cooperative institutes and universities. CMS will the unite separated individual research fields of several research organizations.
The objective of the Initiative is to nurture an open community in which researchers and software developers in these fields from industries, governments and academia can freely participate. The ultimate goal of the computational materials science is to expand and deepen the headwaters of fundamental science and turn it into a big 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, it will become more 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 perform simulations for whole practical nanoscale devices, based on electronic theory, and to develop guidelines for designing new devices that incorporate the quantum effects that control nano-level phenomena.
■ Energy conversion
Finding new materials that will revolutionize the ways in which we convert and store the energy is one of the most urgent issues of the day. Simulations on a nanoscale never seen before will identify the basic processes of fuel cells, methane hydrate and so on and locate promising materials . In this way, the computational materials science will build the foundation for the next-generation energy technologies.
■ Molecular function and matter transformation
CMSI is working to identify the structure and functions of nanoscale molecules and molecular assemblies in order to find ways to control these functions. Virus is one example of such molecular assemblies.
The next-generation supercomputers will be used to perform simulations of viruses in atomic level and determine the molecular mechanism of viral infection and immunity. Discovering the molecular functions of antiviral agents will make it possible to control the viruses. It will lead us to conquering infectious diseases.
■ Fundamental science of novel quantum states and new materials
Achievements in fundamental 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 human being. At the same time, they are also an important source of future applied research. CMSI is pursuing state-of-the-art fundamental 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 fine structure of molecules, and emergence of new functionalities through fluctuations and dynamics. This rich resource will one day provide great benefits to human life.
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.
Development of Human Network and Resources
Driving supercomputers to reach new heights
A network of people is essential for promoting computational materials science. Symposiums, workshops, training sessions, cooperative activities with experimental researchers and other endeavors will form a network of interested people, active researchers for scientific exploration, and young scientists of the next generation.
Training is also an important role of CMSI. The CMSI member are actively engaged in developing curriculum and education by training the educator who will support the users to operate supercomputers, program, and use the shared codes. CMSI also makes an effort to publicize research achievements, human resource information, software and data in the media and on its website, working to become a center for communicating information from Asia throughout the rest of the world.