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鈥檚 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
Recent Publications
Our most recent peer reviewed publications
Contact
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Visiting address
Department of Mathematics and Computer ScienceGroene Loper 55612 AP EindhovenNetherlands -
Postal address
MetaforumP.O. Box 5135600 MB EindhovenNetherlands -
Secretary
Contact
-
Postal address
P.O. Box 5135600 MB EindhovenNetherlands -
Visiting address
MetaforumGroene Loper 55612 AP EindhovenNetherlands -
Secretary