Quantum Chemistry in Functional Inorganic Materials

The functional inorganic materials such as magnetic material, photocatalyst, and ion conductor have been widely developed for the practical use of the energy production system. In order to clarify their functionalities, we performed hybrid-density functional theory (DFT) calculations, based on the molecular orbital method. Onishi chemical bonding rule was established to judge the chemical bonding character in their molecular orbitals. This chapter reviews our studies on clarifying the mechanism of functionalities for the functional inorganic materials.