Content available in repository
Content available in repository
Organization profile
Introduction / mission
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.
Highlighted phrase
An interdisciplinary research group with diverse backgrounds comprising mathematics, solid-state physics, chemistry, biology, or nanotechnology engineering
Organisational profile
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.
UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. Our work contributes towards the following SDG(s):
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Profiles
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Björn Baumeier
- Mathematics and Computer Science, Scientific Computing
- Mathematics and Computer Science, Computational Quantum & Molecular Dynamics - Associate Professor
- ICMS Core member - Associate Professor
Person: UHD : Associate Professor, UD : Assistant Professor
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Onur Caylak, MSc
- Mathematics and Computer Science, Computational Quantum & Molecular Dynamics - Former Doctoral Candidate
Person: Prom. : doctoral candidate (PhD)
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Zhongquan Chen, MSc
- Mathematics and Computer Science, Computational Quantum & Molecular Dynamics - Doctoral Candidate
Person: Prom. : doctoral candidate (PhD)
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Well-posedness for time-dependent Kohn–Sham equations coupled with classical nuclear dynamics
Scharpach, W. L. J., 21 Jun 2023, (Accepted/In press) Eindhoven: Eindhoven University of Technology. 185 p.Research output: Thesis › Phd Thesis 1 (Research TU/e / Graduation TU/e)
Open AccessFile -
Editorial: Many-Body Green’s Functions and the Bethe-Salpeter Equation in Chemistry: From Single Molecules to Complex Systems
Dvorak, M., Baumeier, B., Golze, D., Leppert, L. & Rinke, P., 21 Feb 2022, In: Frontiers in Chemistry. 10, 2 p., 866492.Research output: Contribution to journal › Editorial › Academic › peer-review
Open AccessFile1 Citation (Scopus)18 Downloads (Pure) -
Effect of Solvent Removal Rate and Annealing on the Interface Properties in a Blend of a Diketopyrrolopyrrole-Based Polymer with Fullerene
Sundaram, V., Lyulin, A. V. & Baumeier, B., 29 Sept 2022, In: Journal of Physical Chemistry B. 126, 38, p. 7445-7453 9 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile22 Downloads (Pure)
Datasets
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VOTCA
Baumeier, B. (Creator), Renaud, N. (Creator), Scharpach, W. L. J. (Creator), Sundaram, V. (Creator), Caylak, O. (Creator), Tirimbo, G. (Creator), Junghans, C. (Creator), Brown, J. (Creator), Ruiz, F. Z. (Creator), Wehner, J. (Creator), Gerritsen, R. H. J. (Creator), Bernhardt, M. (Creator) & Rosenberger, D. (Creator), Zenodo, 19 Sept 2021
Dataset
Student theses
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Analysis of a generalised local-density approximation in density-functional theory
Author: Venderbosch, R., Jul 2022Supervisor: Baumeier, B. (Supervisor 1) & Scharpach, W. L. J. (Supervisor 2)
Student thesis: Bachelor
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An Introductory Mathematical Overview of the Schrödinger Model of Quantum Mechanics
Author: Luttik, B., 17 Aug 2021Supervisor: Baumeier, B. (Supervisor 1)
Student thesis: Bachelor
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KMC modelling of light induced halide segregation in perovskite solar cells
Author: van Belois, A., 14 Jun 2021Supervisor: Bobbert, P. A. (Supervisor 1), Tao, S. (Supervisor 2), Baumeier, B. (Supervisor 2), Chen, Z. (Supervisor 2) & Gerritsen, R. H. J. (Supervisor 2)
Student thesis: Bachelor
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