The scientific approach employed in this Doctoral Network has the advantage of combining diverse aspects of computational modelling to pursue the scientific objectives of the project. While the light-harvesting complexes are large biological systems, the excited state calculations determine detailed quantum chemical knowledge. The propagation of the excitation energy and the determination of non-linear spectra are more based on the area of (bio)physics. Most of the computations are numerical expensive and together with machine learning techniques, the development, adaptation, and optimization of the involved numerical codes belongs to the area of computer science.
The multi-scale research methodologies applied in this project are well-suited for dividing the overall development into three closely interconnected Work Packages (WP).
Work Package 1: Structural Dynamics
The aim of this WP is to set the basis of the investigation providing a first computational description of the biological systems. This will be accomplished by performing classical molecular dynamics simulations to understand the conformational dynamics and assemblies of the respective complexes and by analyzing the conformational changes.
Beneficiaries involved:
- University of Patras, Greece
- ICFO – Institute of Photonic Sciences, Castelldefels, Spain
- OneAngstrom SAS, Grenoble, France
Work Package 2: Excitonic Properties
In this package the electronic and excitonic properties of the pigment networks will be studied for what the use of quantum mechanics/molecular mechanics (QM/MM) calculations is necessary, allowing to determine the electronic excitations and their transfer in these systems.
For the latter case, a time-dependent Hamiltonian is constructed consisting of the excitation energies and excitonic coupling values, based on which an ensemble-averaged wave packet dynamics can be performed.
Beneficiaries involved
- Constructor University, Bremen, Germany
- University of Pisa, Italy
- Karlsruhe Institute of Technology, Germany
- Faccts GmbH, Cologne, Germany
Work Package 3: Spectroscopy
The third work package allows to reconnect back with experimental data by determining the spectroscopic properties of the systems.
Beneficiaries involved