This one-semester course would require three-hours per week. It would consist of two parts which are made up of units. Each unit would last for two weeks. Part I would be about the theoretical foundations of quantum mechanics-based first-principles calculations. In particular, in unit 1, Prof. Guo would introduce the translational symmetry of crystals and its consequences, e.g., reciprocal lattices and Bloch theorem, which could be used to substantially simplify the ab initio calculations. In unit 2, Prof. Guo would describe the density functional theory, currently the theoretical foundation of almost all first-principles calculations, and related approximations as well as theoretical aspects of electronic structure calculation and molecular dynamical simulation. In unit 3, the popular numerical algorithms and computational methods for ab initio calculations would be introduced. There will be one written homework assignment for each unit.
In part II, each unit would be a mixture of lectures and hands-on excises. Each unit would focus on one major physical property of materials. The hands-on excises will be demonstrated in the classes, and the students can perform the calculations either in the classes or at home after the classes. The hands-on excises will be designed so that they can be carried on either a laptop/desk-top computer or a PC cluster provided by the National Taiwan University or the National Center for High-performance Computing. Since there are about sixteen weeks each semester, only about three properties from the above list of part II will be covered in one semester and the specific properties chosen will depend on the type and interest of the students in the year.