Materials Design Division

To solve the energy and environmental problems and to realize the safe and secure society, the development of the high-functional and high-performance materials is required in a wide variety of research fields such as aerospace instruments, electric vehicle, tribology, solar cell, fuel cell, electronics, etc. Especially, the recent material technologies constitute of multi-scale phenomena from nano-, meso- to macro-scale and multi-physics phenomena including chemical reaction, friction, impact, stress, fluid, photon, electron, heat, electric and magnetic fields, etc. Therefore, this laboratory is pioneering the development of new multi-scale and multi-physics simulation technologies based on first-principles molecular dynamics, tight-binding molecular dynamics, reactive molecular dynamics, coarse-grained molecular dynamics, deep learning, etc. and then is realizing the theoretical materials design with high-accuracy and high-speed. Especially, we are utilizing our dedicated MASAMUNE-IMR supercomputing system and it realizes the super-large-scale and super-high-speed simulations.