Computational Design of Materials

This course will provide the background and an extensive set of examples showing how computational methods are applied to modern design of materials with desired functionality. The methods will span multiple length and time scales, including molecular dynamics simulations, first-principles approaches, stochastic methods for optimization and sampling, and continuum elasticity theory. Examples will include problems in electronic and photonic devices, materials for energy conversion, storage, and environmental protection, and those related to mechanical strength of materials.