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
Recent Publications
Our most recent peer reviewed publications
-
Local existence and uniqueness of solutions to the time-dependent Kohn–Sham equations coupled with classical nuclear dynamics
Journal of Mathematical Analysis and Applications (2025) -
Quantum-Quantum and Quantum-Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe-Salpeter Equation
Journal of Chemical Theory and Computation (2024) -
Electronic Couplings and Conversion Dynamics between Localized and Charge Transfer Excitations from Many-Body Green’s Functions Theory
Journal of Chemical Theory and Computation (2024) -
Time-Dependent Density Functional Theory and Green’s Functions Methods with the Bethe–Salpeter Equation
(2023) -
Mechanism study of the conductivity characteristics of cellulose electrical insulation influenced by moisture
Journal of Applied Physics (2022)
Contact
-
Visiting address
Department of Mathematics and Computer ScienceGroene Loper 55612 AP EindhovenNetherlands -
Postal address
MetaforumP.O. Box 5135600 MB EindhovenNetherlands -
Secretarycasa@ tue.nl
Contact
-
Postal address
P.O. Box 5135600 MB EindhovenNetherlands -
Visiting address
MetaforumGroene Loper 55612 AP EindhovenNetherlands -
Secretarycasa@ tue.nl