“ELECTRONIC STRUCTURE OF MATERIALS”
12:00 – 13:50 P.M.
This course is an introduction to modern
first-principles electronic structure calculations. Students will get
extensive hands-on experience with one of the most powerful modern
density-functional theory (DFT) codes, VASP. We will cover the properties
of electrons in molecules, crystals, and liquids with an emphasis on
practical methods for solving the Schrödinger equation and using it to
calculate physical properties of materials, such as: elastic constants,
equilibrium crystal structures, binding energies, vibrational frequencies,
electronic band gaps and electronic band structures, properties of point
defects, surfaces and interfaces.
Prerequisites: Basic knowledge of quantum mechanics.
Kaxiras, “Atomic and Electronic Structure of Solids,” (Cambridge
University Press, 2003), 696 pages.