Computational Research on Electronic Structure and Transport in Condensed Materials

In contrast to classical mechanics, probabilistic description by quantum mechanics becomes important at submicron length scale. Phenomena occurring in the microscopic world are hardly predicted by our intuition. Thus the role of quantum many body simulations is as important as experiments to understand physical/chemical properties and further to get new insight.

Our main research interest is to predict various properties of materials by using the state-of-the-art simulation tools and to develop advanced software tools for overcoming limitations of existing codes. One can design a new hetero material towards next-generation electronic applications by examining its structural stability and electronic/magnetic structures. The most powerful tool has been based on the density functional theory method, which is highly transferable over different systems with the good trade-off between accuracy and computational effort. In spite of its success, it has a limited application with poor reliability for such systems with significant electron correlation, non-adiabatic effects, and is hardly applicable to open or non-equilibrium system. Thus it is necessary to develop a new computational tool for reliable and realistic prediction.