CHEMENG 444-01

Understanding electronic structure theory and it's use in solving problems in engineering, chemistry, physics, and biology. An introduction to the quantum mechanical many-body problem, density functional theory, approximate total energy methods, usual approximations to the exchange-correlation energy. Overview of methods to solve the quantum mechanical electronic structure problem, an introduction to different numerical implementations, and hands-on experience with a particular electronic structure code. Examples from the literature of the application of electronic structure theory in engineering, chemistry, physics, and biology. Development of a critical approach to the capability of different computational approaches. A self-defined project required. Prerequisite: quantum mechanics.