Ch 121 ab. Atomic-Level Simulations of Materials and Molecules. Ch 121 a: 9 units (3-0-6) second term; Ch 121 b (1-1-7) third term. Prerequisites: Ch 21 a or Ch 125 a. Atomistic-based methods for predicting the structures and properties of molecules and solids and simulating the dynamical properties. The course will highlight theoretical foundations and applications of atomistic simulations to current problems in such areas as biological systems (proteins, DNA, carbohydrates, lipids); polymers (crystals, amorphous systems, copolymers); semiconductors (group IV, III-V, surfaces, defects); inorganic systems (ceramics, zeolites, superconductors, and metals); organometallics, and catalysis (heterogeneous and homogeneous). Part a covers the basic methods with hands-on applications to systems of interest using modern software. The homework for the 1st 5 weeks emphasizes computer-based solutions. For the exams and 2nd 5 weeks of the homework each student selects a short research project and uses atomistic simulations to solve it. For part b each student selects a more extensive research project and uses atomistic simulations to solve it. Instructor: Goddard.