Computational Materials Science Laboratory

In cutting-edge scientific fields, such as nanotechnology and surface science, expectations for theoretical computational science based on quantum mechanics are increasing. Recent improvements in computational performance have made it possible to simulate large-scale realistic systems. In this laboratory, theoretical studies on physical properties and reactivity of molecules, solids, and surfaces/interfaces are conducted from the standpoint of theoretical computational science rather than experiments. In particular, we focus on cutting-edge research topics, such as heterogeneous catalysis, molecular electronics, and organic-inorganic junction interfaces. More recently, we have also been utilizing the knowledge and methodologies of informatics and mathematical sciences to facilitate our research. Our interest is not in computational science for precision, but in the creation of new views of matter and chemical concepts based on quantum theory and orbital theory.