Outline of Computational Materials Science Unit

This unit activity focuses on development of an advanced simulation technology for nano-materials research and explorations of basic rules for designing innovative functions.
We apply the technologies and the knowledge to contribute the establishment of new paradigms for synthesizing novel materials.

Director Taizo Sasaki

First-Principles Simulation Group

In order to perform reliable simulations on very large systems, such as nano-structured materials, nano-scaled catalysts, and bio-systems, we have been developing a linear-scaling DFT method. With this method, we can employ DFT calculations on systems containing more than tens of thousands of atoms. Electron transport properties of nano-structures such as atomic wires, molecular wires and defects in thin films have attracted much attention recently. We develop the first-principles calculation method to investigate the transport properties of such nano-structures.

Information of the next seminar