Modelling the role of structure and vibrational modes in long-range exciton transfer
This position will provide the modeling to bridge between the NMR results and the optical spectroscopy. The PhD student will develop a genuine multi-scale approach combining classical all-atom Molecular Dynamics (AA- MD) to predict structural dynamics, Time-Dependent Density Functional Theory (TD-DFT) to obtain parameters for an effective Frenkel exciton model, which in turn will be used to model the exciton energy transport and spectroscopy. This approach is the only way to model the exciton transport through 1000’s of BChl molecules with sufficient time duration and resolution and allow for the simulation of, and validation to, long-range transfer and optical spectra. This will reveal underlying mechanisms of high quantum efficiency and the role of vibrational modes in transport processes and allow us to devise new design principles for artificial light harvesting systems. The position will be embedded within the Theory of Condensed Matter group (https://www.rug.nl/research/zernike/theory-of-condensed-matter/) and the project will be supervised by Dr. Thomas la Cour Jansen. Strong interactions with the Leiden group including frequent visits should be expected. The PhD student is expected to contribute to teaching (up to ca. 10 % of the time) and will be enrolled in the Groningen Graduate School of Science and Engineering. Salary information in the attached pdf.