Computational Quantum & Molecular Dynamics

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.

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An interdisciplinary research group with diverse backgrounds comprising mathematics, solid-state physics, chemistry, biology, or nanotechnology engineering

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.

Meet some of our Researchers

Associate Professor

Bjorn Baumeier

Assistant Professor

Jos Maubach

Recent Publications

Our most recent peer reviewed publications

Contact

  • Visiting address

    Department of Mathematics and Computer Science
    Groene Loper 5
    5612 AP Eindhoven
    Netherlands

  • Postal address

    Metaforum
    P.O. Box 513
    5600 MB Eindhoven
    Netherlands

  • Secretary

Contact