Computational Quantum & Molecular Dynamics
An interdisciplinary research group with diverse backgrounds comprising mathematics, solid-state physics, chemistry, biology, or nanotechnology engineering
Contact Information
Address
- Groene Loper 5
- Department of Mathematics and Computer Science
- 5612 AP Eindhoven
- Netherlands
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Postal address
- P.O. Box 513
- Metaforum
- 5600 MB Eindhoven
- Netherlands
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Phone
- +31 (0)40 247 2753
Email
Introduction
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.
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.