Application of integrated computer simulation approach to solid surfaces and interfaces

The atomistic understanding of the structure, reactivity, and electronic properties of solid surfaces and interfaces are essential for the design of novel catalysts and electronics/photonics devices which have high-performance and unexplored properties. Computational chemistry is expected not only to rationalize the experimental results but also to predict new features. We have applied integrated computer simulation methods including quantum chemistry, periodic density functional theory, molecular dynamics, embedded atom method, and atomic force microscopy simulation to various topics related to solid surfaces and interfaces. In the present paper, we reviewed our recent activities on supported metal catalysts, metal clusters, atomic force microscopy simulation, high-temperature superconductors, tribology, Si semiconductor and V₂O₅ catalysts. Our activities also involve the generation of a lot of new computer simulation codes. We emphasize that the integrated computer simulation system provides not only methods for scientific studies but also a key technology for industrial innovations in research and development.