Electronic structure of organic-inorganic metal oxides

This project aims to elucidate the electronic structure of a variety of organic-inorganic metal oxides using first-principle simulations. Specifically, we want to gain fundamental insight into the electronic properties under various environments, including high pressure and applied voltage. The student will be responsible for (1) performing geometry optimization of the crystal structure using various levels of electronic structure theory; (2) calculating the band structure and projected density of states of individual atoms/elements; and (3) analyzing the overlap of molecular orbitals with the inorganic layer. Highly self-motivated students with a strong background in physical chemistry and basic knowledge of quantum chemistry are welcome to apply. Coding experience, particularly in Python, is preferred though not required.