Quantum Mechanics in Materials Science (440501-SoSe24)

Learning outcomes

Students have acquired an overview of the fundamentals and the application of quantum mechanics in materials science. They are able to read and understand textbooks and the research literature in the field. They understand the principles of electronic structure calculations in materials science, in particular density functional theory, and their limitations, and also have some insight in the numer-cal implementation of electronic structure methods. The students can relate electronic structure properties to the crystal structure and other properties of materials.

Subject aims

• Schrödinger equation
• Many electron problem
• Hartree/Hartree-Fock
• Density-Functional Theory
• Overview of basis sets, plane waves vs local orbitals, pseudopotentials
• Band structure, symmetry groups, density of states
• Magnetism
• Tight-binding approximation
• Selected applications for molecules and solids, including semiconductors and metals