Course Description

MS671: First-principles Modeling of Materials

Fundamental concepts of ab initio quantum chemical methods and density functional theory (DFT) methods are introduced. The strength and weakness of ab initio and density functional theory methods are discussed in light of accuracy and computational costs. In addition, we will apply first-principles simulations to design and understand nano materials and nano processes (term projects). Examples include carbon nanotubes, organic nanowires on silicon, hydrogen storage materials, fuel cells, atomic layer deposition techniques, and chemical vapor deposition processes.