Electronic Structure of Materials

Introduction to modern first-principles electronic structure calculations for various types of modern materials. Properties of electrons and interatomic bonding in molecules, crystals, and liquids, with emphasis on practical methods for solving Schrödinger equation and using it to calculate physical properties such as elastic constants, equilibrium structures, binding energies, vibrational frequencies, electronic band gaps and band structures, properties of defects, surfaces, interfaces, and magnetism. Extensive hands-on experience with modern density-functional theory code.

Letter grading.