Ch 121 ab - Atomic-Level Simulations of Materials and Molecules

Application of Atomistic-based methods to predicting the structures and properties of molecules and solids and for simulating the dynamical properties. It is aimed at experimentalists and theorists interested in learning how to apply atomistic theory to understanding structures, properties, and dynamics of molecules and solids. This course emphasizes hands-on use of modern commercial software (such as Jaguar or ORCA for QM on molecules, VASP for QM on periodic systems, and LAMMPS for MD) for practical applications and in such areas as catalysis (heterogeneous, homogeneous, and electrocatalysis), semiconductors (group IV, III-V, surfaces, defects), organo-metallics, inorganic systems (ceramics, zeolites, superconductors, and metals), biological systems (proteins, DNA, carbohydrates, lipids), and polymers (crystals, amorphous systems, co-polymers). The first 5 weeks of Ch 121a covers the basic methods of QM and MD with hands-on applications to systems using modern software. For the midterm each student proposes a short research project to use atomistic simulations for a problem that has not yet been published. For the second 5 weeks of Ch 121a each student addresses this research project with a weekly 5-10 min presentation on progress. The final is a 5 page report on the results. In Ch 121b each student selects a more extensive research project (could be an extension of the Ch 121a project) and uses atomistic simulations to solve it. The final is a draft of a paper for publication.