Electronic Structure Methods in Material Physics, Chemistry and Biology

• Explain the basis of density functional theory, Hohenberg-Kohn theorems and Kohn-Sham equations.
• Identify the assumptions and parameters necessary for different implementations of DFT
• Explaining the definition of the exchange-correlation energy, and know the different levels of appromixations to the xc-functional
• Read and explain current literature and give a talk on a selected paper
• Identify problems in physics, chemistry and biology where DFT can be applied.
• Perform electronic calculations with the ASE and GPAW codes on atomic systems
• Define your own research project and perform relevant computer simulations
• Write a report on the basis of the results obtained in the project.

The course will provide an overview of different methods to solve the quantum mechanical electronic structure problem. The following topics will be discussed: Interatomic interactions, the quantum mechanical many-body problem, density functional theory, approximative total energy methods, applications in surface and materials physics.

10112/10303, or equivalent courses. Especially concepts from solid state physics like Bloch’s theorem and the reciprocal lattice. The programming language Python is used in the course.

Lectures, theory and computer exercises, journal club, project.