Mathematics

Numerical linear algebra; stochastic network; Markov chain Monte Carlo;

Quantum Chemistry

density-functional theory (DFT); many-Body Green's functions theory (GW-BSE); QM/MM

Molecular Dynamics

atomistic simulations; coarse-graining; macromolecules

Software

excitation transport in complex molecular systems; multiscale modeling; open-source; C++

Welcome to the webpage of the Baumeier Research Group at Eindhoven University of Technology (TU/e). We are part of the Centre for Analysis, Scientific Computing, and Applications (CASA) of the Department of Mathematics and Computer Science, as well as of the Institute for Complex Molecular Systems (ICMS).

On these pages, you can find information about our research activities, publications, and group members. We are an interdisciplinary group, with diverse backgrounds comprising mathematics, solid-state physics, chemistry, biology, or nanotechnology engineering.

Our research is focused on the development and application of multiscale simulation approaches for the study of complex molecular materials. A core activity concentrates on problems related to modeling of charge and energy transfer processes in soft matter systems, with relevance to energy research. Other research lines include, e.g., studies of (disorderd) assemblies of biomolecules and super-coarse-grained modeling of soft granular materials.

Typically, we employ large scale computer simulations linking quantum chemistry, classical Molecular Dynamics at all-atom and coarse-grained levels, and rate-based models. We are actively developing methods in these areas with the biggest emphasis currently being on the adaptation of Many-Body Green’s Functions Theory (GW-BSE) for molecular systems and its use in hybrid quantum-classical simulation setups. All methods are implemented in the XTP library of the open-source VOTCA package.