Over the past few decades, computational material design has been widely applied to find and develop new materials for various purposes. Understanding the nature of reaction mechanism and material properties at the atomic and molecular levels makes it possible to provide fundamental information for designing new types of energy materials. Until now, experimental approaches have experienced difficulties in massive material screening due to the high cost and the limitation of instruments. Recently, computational approaches combined with experimental verification have been a great demand to “shorten the time for discovery and development of specialized materials in various research and industry fields.” In this talk, we will introduce the two main procedures of multi-scale computational approaches from several examples; (1) simulation-driven material design and (2) engineering of the knowledge from computer simulations to design new energy materials with experimental verifications.