Simulations for materials and devise modeling & developments for computational algorithms

In our laboratory, we design nanoscale devices from a microscopic point of view using computational methods based on quantum mechanics, and develop multi-scale algorithms that enable to describe macroscopic dynamics from microscopic information. Specific examples of the research include the design of molecular devices by quantum transport calculations, and the design of electrochemical devices by first-principles and Monte Carlo calculations. In addition, we are developing quantum algorithms to utilize quantum computers, which have been developing rapidly in recent years, for research and development of molecular and solid state materials. We are also theoretically designing a new quantum computer by discovering new quantum phenomena.