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++

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.

Two days to go until the "Electronic transport and spectroscopy with VOTCA and LAMMPS" tutorial at the LAMMPS workshop in ABQ. Still working on putting the finishing touches on the new release ready version and breaking the network by downloading dockers. #compchem

Another #ACSAuthorChoice article in the July issue - this time from @MPI_Polymer, in collaboration with @BaumeierGroup @ICMStue & @TUe_MCS. Read the #openaccess research https://t.co/ChkveZbXMt

New preprint "Quantitative Predictions of Photoelectron Spectra in Amorphous Molecular
Solids from Multiscale Quasiparticle Embedding" at
https://t.co/nZDc5ljsYE
@GianlucaTirimbo did an outstanding job in a collaboration between @TUe_MCS @ICMStue and @TUeTN #compchem

New paper out: "Backbone Chemical Composition and Monomer Sequence Effects on Phenylene Polymer Persistence Lengths" - collaboration of @ICMStue and @TUe_MCS with Nancy Forero and Kurt Kremer from @mpi_polymer

https://t.co/qTMIpnoCHU

Machine Learning Science and Technology #MLST, a new @IOPPublishing journal open for submission! Code, data, and awesome new #machinelearning based science in #COMPCHEM and other domains are most welcome! Editorial board includes many important players in the field!

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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

Email: b.baumeier@tue.nl

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.

Pranav Madhikar

PhD Student

Gianluca Tirimbo

PhD Student

Onur Caylak

PhD Student

Vivek Sundaram

PhD Student