Dr. Shozo Yanagida is an professor of Osaka University since 2004 and a research director of “Research Association for Technological Innovation of Organic Photovoltaics” (RATO) of University of Tokyo. A year ago, he started research laboratory, “M3 Laboratory Inc.” in ISRI, Osaka University. When he was staying at SERI (now ENREL) as a visiting professor of Dr. A. Nozik’s group in 1984, he understand that organic and inorganic molecules have a strong tendency to aggregate each other via van der Waals and Coulomb interaction, forming two, three and four molecule aggregates, i.e., molecular structured aggregates. Now, he is focusing DFT/MM on functional materials as molecular vdW aggregates.