さまざまな高機能材料設計のための計算科学・マテリアルズインフォマティクス技術における研究拠点

抄録

This paper introduces the Research Center for Computational Design of Advanced Functional Materials at the National Institute of Advanced Industrial Science and Technology. In recent years, the demand for data-driven approaches in materials development has grown significantly, prompting the establishment of this center to advance research in the design and analysis of functional materials within virtual spaces. The center brought together experts in simulation, informatics, and data platform development, who collaboratively conducted advanced studies aimed at pioneering and refining cutting-edge techniques. In terms of simulation, we possess the technology to simulate various materials such as inorganic, metallic, organic, polymeric materials, and fluid at various scale levels. As for informatics, the results of the NEDO Cho-Cho project can be cited. As for the data platform, we are constructing database systems and the technology of a secure computing for sharing. As the only large-scale research center dedicated to such a broad spectrum of technologies for materials design, the center represents a unique and invaluable resource. However, it has been determined that the center will transform into a successor research center starting in April 2025, heralding an exciting new phase of development. We are also looking forward to its future endeavors.