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Computational Quantum & Molecular Dynamics

  • AddressShow on map

    Groene Loper 5, Department of Mathematics and Computer Science

    5612 AP Eindhoven

    Netherlands

  • Postal addressShow on map

    P.O. Box 513, Metaforum

    5600 MB Eindhoven

    Netherlands

Organisation 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

Organisation 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):

  1. SDG 3 - Good Health and Well-being
    SDG 3 Good Health and Well-being
  2. SDG 7 - Affordable and Clean Energy
    SDG 7 Affordable and Clean Energy

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Collaborations and top research areas from the last five years

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  • VOTCA

    Baumeier, B. (Creator), Renaud, N. (Creator), Scharpach, W. (Creator), Sundaram, V. (Creator), Çaylak, O. (Creator), Tirimbò, G. (Creator), Junghans, C. (Creator), Brown, J. (Creator), Zapata Ruiz, F. (Creator), Wehner, J. (Creator), Gerritsen, R. H. J. (Creator), Bernhardt, M. (Creator) & Rosenberger, D. (Creator), Zenodo, 15 Nov 2023

    DOI: 10.5281/zenodo.10137844, https://zenodo.org10137844

    Dataset

  • VOTCA

    Baumeier, B. (Contributor), Renaud, N. (Contributor), Scharpach, W. L. J. (Contributor), Sundaram, V. (Contributor), Çaylak, O. (Contributor), Tirimbò, G. (Contributor), Junghans, C. (Contributor), Brown, J. (Contributor), Ruiz, F. Z. (Contributor), Wehner, J. (Contributor), Gerritsen, R. H. J. (Contributor), Bernhardt, M. (Contributor) & Rosenberger, D. (Contributor), Zenodo, 19 Sept 2021

    DOI: 10.5281/zenodo.7465960, https://zenodo.org/record/7465960

    Dataset

  • VOTCA

    Baumeier, B. (Creator), Renaud, N. (Creator), Scharpach, W. (Creator), Sundaram, V. (Creator), Çaylak, O. (Creator), Tirimbò, G. (Creator), Junghans, C. (Creator), Brown, J. (Creator), Zapata Ruiz, F. (Creator), Wehner, J. (Creator), Gerritsen, R. H. J. (Creator), Bernhardt, M. (Creator) & Rosenberger, D. (Creator), Zenodo, 22 Jan 2024

    DOI: 10.5281/zenodo.10553412, https://zenodo.org/records/10553412

    Dataset

View all 11 datasets
  • 1 Contributed talk
View all 16 student theses