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


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

About Us

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.

'Wasserstein metric for improved #quantum machine learning ...' by @ProfvLilienfeld @TreeEggs and @OnurrCaylak @BaumeierGroup @TUeindhoven @nccr_marvel @ipam_ucla hits 2000 downloads! #compchem #machinelearning #QuantumComputing #compbio #AI #openscience

With @hybridLinn, @DorotheaGolze, Marc Dvorak and Patrick Rinke, I have been guest editor for a topical issue on "Many-Body Green’s Functions and the Bethe-Salpeter Equation in Chemistry: From Single Molecules to Complex Systems" in @FrontChemistry. A 🧵

Interested in a PhD on the interface of cold atmospheric plasmas (NOT blood plasma), biology, and computational chemistry?

Here is an opportunity to investigate the effect of plasmas on biomolecules with my colleague dr. Behnaz Bagheri!


Here is @OnurrCaylak's latest @jctc_papers on ML of (evGW) quasiparticle energies in molecules, incl. QM8 dataset, water dimers, and solute-solvent complexes. The ML model can be embedded in a BSE calculation of excited states. #CompChem

Our paper on computational modeling of tissue growth & growth cancer cells with @pvmadhikar @AstromJan and @BaumeierGroup is finally out! Open access (link in the orig. tweet below) @westernuchem @westernuAPMaths @westernucambr

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Recent Publications

Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Onur Caylak, Anil Yaman, Björn Baumeier

Improved general-purpose five-point model for water: TIP5P/2018

Yuriy Khalak, Björn Baumeier, Mikko Karttunen

Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP

Jens Wehner, Lothar Brombacher, Joshua Brown, Christoph Junghans, Onur Caylak, Yuriy Khalak, Pranav Madhikar, Gianluca Tirimbo, Björn Baumeier

Contact Information

Call: +31 (0)40-247-2205


Björn Baumeier

Assistant Professor

Dr. Björn Baumeier
Department of Mathematics and Computer Science &
Institute for Complex Molecular Systems
Eindhoven University of Technology,
P.O. Box 513, 5600MB Eindhoven, The Netherlands
☛ My Google Scholar page

I joined Eindhoven University of Technology as Assistant Professor  in September 2015. The research activity in my group is devoted to the development and application of multiscale simulation techniques for the study of electronic transport processes in soft matter. Our models combine techniques from computational chemistry, statistical physics, and mathematics and will allow for the analysis of the interplay between molecular electronic structure and material morphology, relevant for many opto-electronic device properties or bio-molecular processes. I believe that my role as a teacher is not only to pass on information to my students. It is more difficult, both for the teacher and for the student, to also teach them how to think. In evolving fields such as physics, chemistry, or materials science, factual knowledge changes rapidly but the ability to reason is what allows us to master these changes.