Computational electronic structure theory of solids and applications - Winter Term 2021/22

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Lecturer: Dr. Jan Wilhelm

Lectures (2 SWS)
Monday, 10:15 – 11:45, PHY 7.1.21 (We offer an additional Zoom live stream of the lecture, link available on Grips. Zoom streams are recorded, link available in Grips.)

Exercises (1 SWS)
Monday, 12:45 - 14:15,?PHY 9.2.08A (CIP-Pool PHY2), every 2 weeks

Lecture period: 18.10.2021 - 07.02.2022

Links:?Grips,?Vorlesungsverzeichnis

Summary

The electronic band structure describes the energy levels that electrons occupy in a solid. Many important properties follow from the electronic band structure, for example whether the material is a conductor or insulator. On the technological side, information on the electronic band structure can be used to decide whether a material is a promising candidate for building photovoltaic cells or for designing a catalyst for artificial photosynthesis, i.e. to split water into hydrogen and oxygen utilizing sunlight.

In the lecture, we will discuss electronic structure theory of solids, i.e. we will address the following questions:

1) How can we accurately calculate the equilibrium crystal structure and lattice parameters of a solid only knowing the chemical composition (e.g. NaCl)?

2) From a theoretical point of view, how can we define the electronic band structure of an interacting many-electron system?

3) How can we accurately calculate the electronic band structure of a material solely with the knowledge of its chemical composition?

4) How can we measure the electronic band structure in an experiment and how does the measurement correspond to the calculation?

In the last decades, density functional theory (DFT) has been widely used for computing the crystal structure and lattice parameters of solids. The GW method has emerged as an accurate method to calculate electronic band structures. This lecture offers a pedagogical presentation of the conceptual ideas underlying DFT and GW. In the exercises, students apply state-of-the-art software packages to scientifically relevant examples.

Exercise sheets
Exercise sheets and solutions are available on?