NANOSCALE MODELING AND SIMULATIONS:
This course teaches the essentials of nanoscale modeling and simulations, which concerns the use of modern computational tools to the analysis of materials at the nanoscale. The current emphasis of this course is on first-principle density functional theory (DFT) calculation method. The course covers topics on basic quantum mechanics, fundamentals of DFT, statistical mechanics, thermodynamics, and continuum mechanics, and their role in atomistic scale modeling and simulation. Crystal structure, mechanical properties, structural defects, and electronic structures of materials as well as techniques for modeling them are also discussed. The course consists of a term project, in which students perform modeling and simulation of a nanomaterial system of their choice and analyze simulation results by visualization and data mining methods using software provided.