Research

Our research interests cover theorectical concepts and methodology, the development of computer codes, and their application to answer questions related to a variety of materials and their properties.

We mainly deal with all-electron full-potential methods of density-functional theory (DFT), in particular the (linearized) augmented planewave + local orbital (L)APW+lo method as implemented in the exciting package that is developed in the group.

A particular focus of the group concerns the quantum-based description of radiation-matter interaction. The underlying methodology is many-body perturbation theory and time-dependent DFT (TDDFT). Our approches of theoretical spectroscopy cover various types of excitations, like photoemission, optical and X-ray absorption, electron-loss spectroscopy, and Raman scattering. The latter connects to another core area that is electron-phonon coupling.

Selected third-party funded projects:

• NFDI Consortium FAIRmat
• Collaborative Research Project HIOS (sfb 951)
• Collaborative Research Project on Molecular Switches on Surfaces (sfb 658)
• ETERNAL: Exploring Thermoelectric Properties of Novel Materials
• MatSEC (Materials for Solar Energy Conversion): graduate school, HZB
• Hybrid4Energy: joint graduate school of HU Berlin and HZB
• NOMAD Laboratory (Novel Materials Discovery): EU Center of Excellence
• INFORM