Methods

The majority of the work uses density functional theory (DFT)-based methods. We rigorously test the different functional classes for the respective research questions (generalized gradient approximation; hybrid; range-separated hybrid, etc.). Another focus is the correct description of dispersion interactions, which is mostly carried out with an accurate, benchmarked semiempirical scheme (DFT-D3). Investigations of molecular systems further allow the use of advanced wavefunction-based methods like MP2 and CCSD(T).

Analysis of the electronic structure is carried out with a wide range of methods, e.g. molecular orbital analysis, partial charges, topological analysis of the electron density and as a core topic of the group: energy decomposition analysis in the conventional molecular implementation (EDA) as well as our extended version for extended systems (pEDA).

Recent activities complement the static calculations with ab initio molecular dynamics (AIMD) approaches, calculation of phonon dispersion and reaction kinetics at surfaces. For example, with AIMD we could derive important findings for the adsorption dynamics of complex adsorbates on surfaces and lifetime of intermediate states.[Paper 80, 85, 91]

In collaboration with the Koch group (Marburg), we combined ground-state DFT calculations with many-body semiconductor theory to explain and predict optical properties of multinary semiconductor materials.[Paper 83, 90]