Computational Materials Modeling

Catalog description

This course will survey computational methods used for the atomic-level modeling of materials. Topics will include quantum mechanics, density functional theory, surface thermodynamics and phase diagrams, transition state theory and surface kinetics, microkinetic modeling, and interfacial electrochemistry. Examples utilizing these methods will be tailored toward applications in heterogeneous catalysis (thermal and electrochemical). This class will also involve hands-on computational exercises and a research-based term project. Prereq: Graduate standing.