We offer Bachelor and Master theses covering all our research areas. Knowledge of quantum mechanics is the only prerequisite to join our team as a student. You will receive the necessary training to carry out any of the proposed projects. 

Area 1: Ultrafast dynamics in materials and interfaces

Bachelor topics:

We offer Bachelor theses focused on the electron-electron, electron-vibrational, and electron-photon interactions in prototypical molecular and crystalline systems excited by ultrashort laser pulses. Research methods are based on RT-TDDFT. These topics are fully integrated into our on-going projects in this research area. Collaborations with local and external experimental partner groups are envisioned. Exemplary topics are:

• Electron-vibrational interactions in laser-excited molecules
• Laser-dependent transient absorption spectra in simple molecules or crystals

Master topics:

We offer Master theses in the field of ultrafast dynamics and laser-induced charge transfer in different kind of organic, inorganic, and hybrid interfaces. Research methods are based on RT-TDDFT. These topics are fully integrated into our on-going projects in this research area. Collaborations with local and external experimental partner groups are envisioned. Exemplary topics are:

• Ultrafast charge transfer in low-dimensional heterostructures
• Ultrafast charge transfer in donor/acceptor interfaces

Area 2: Light-matter interaction in organic semiconductors

Bachelor topics:

We offer Bachelor theses addressing electronic, optical, and vibrational properties of organic semiconductors and donor/acceptor complexes. Research methods are based on (TD)DFT and MBPT. These topics are fully integrated into our on-going projects in this research area. Collaborations with local and external experimental partner groups are envisioned. Exemplary topics are:

• Electronic and optical properties of donor/acceptor molecules and complexes
• Vibrational spectra of donor/acceptor molecules and complexes
• Solvation effects in the electronic and optical response of molecules

Master topics:

We offer Master theses focused on the electronic and optical properties of molecular crystals and donor/acceptor complexes. Research methods are based on DFT and MBPT. These topics are fully integrated into our on-going projects in this research area. Collaborations with local and external experimental partner groups are envisioned. Exemplary topics are:

• Electronic and optical properties of organic crystals and co-crystals

Area 3: Electronic structure of complex materials for renewable energy and electron sources

Bachelor topics:

We offer Bachelor theses investigating the electronic properties of complex materials for energy and electron sources. Materials of interest are alkali-based semiconductors and hybrid halide perovskites. Research methods are based on DFT and MBPT. These topics are fully integrated into our on-going projects in this research area. Collaborations with local and external experimental partner groups are envisioned. Exemplary topics are:

• X-ray absorption spectra of caesium-based semiconductors
• Energetics and stability of lead halide building blocks of hybrid perovskites
• Stability and electronic properties of functionalization of metal-organic frameworks

Master topics:

We offer Master theses investigating the electronic properties of complex materials for energy and electron sources by means of state-of-the-art first-principles methods. Materials of interest are alkali-based semiconductors and hybrid halide perovskites. Research methods are based on DFT and MBPT. These topics are fully integrated into our on-going projects in this research area. Collaborations with local and external experimental partner groups are envisioned. Exemplary topics are:

• High-throughput screening of semiconducting photocathode materials
• Electronic and optical properties of semiconducting photocathode materials
• Electronic and optical properties of multi-alkali antimonides
• First-principles simulation of semiconducting photocathode materials grown on a substrate
• Optical absorption of lead halide building blocks of hybrid perovskites
• X-ray spectroscopy of lead halide perovskites
• Electronic structure and vibrations in metal-organic frameworks

Area 4: Developments of (automated) ab initio methods for electronic structure theory

Bachelor topics:

We offer Bachelor theses supporting our activities on methodology and code development in the framework of RT-TDDFT and MBPT. These topics address analytical or numerical aspects of the problems or both. Exemplary topics are:

• Effective substrate-induced interactions
• Development and testing of automatized routines for data-mining

Master topics:

We offer Master theses aimed at methodology and code developments. These topics include both analytical aspects and numerical implementations within RT-TDDFT or MBPT. Exemplary topics are:

• Ab initio modeling of photoemission in semiconducting photocathodes
• Development of non-perturbative approaches for optical nonlinearities
• Development and application of machine-learning based algorithms for high-throughput screening of material properties