Ch 121 ab

Atomic-Level Simulations of Materials and Molecules

9 units a (3-0-6) third term; b (1-1-7) first term  |  third, first terms
Prerequisites: Ch 21 a or Ch 125 a.
Application of Atomistic-based methods [Quantum Mechanics (QM) and Molecular Dynamics (MD)] for predicting the structures and properties of molecules and solids and simulating the dynamical properties. This course emphasizes hands-on use of modern commercial software (such as Jaguar for QM, VASP for periodic QM, and LAMMPS for MD) for practical applications and is aimed at experimentalists and theorists interested in understanding structures, properties, and dynamics in such areas as biological systems (proteins, DNA, carbohydrates, lipids); polymers (crystals, amorphous systems, co-polymers); semiconductors (group IV, III-V, surfaces, defects); inorganic systems (ceramics, zeolites, superconductors, and metals); organo-metallics, and catalysis (heterogeneous, homogeneous, and electrocatalysis). Ch 121 a covers the basic methods with hands-on applications to systems of interest using modern software. The homework for the first 5 weeks emphasizes computer based solutions. For the second 5 weeks of the homework each student proposes a short research project and uses atomistic simulations to solve it. Ch 121 b each student selects a more extensive research project and uses atomistic simulations to solve it.
Instructor: Goddard

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