Theory and Modelling of Excitons
The Theory and Modelling Capability will support the Research Themes by developing a computational materials design methodology that will provide the design rules for next-generation Excitonic materials and their devices by modelling their structure and properties.
Key Modelling Capabilities will include:
- Discovery of New Excitonic Materials by High Throughput Computational Materials Design
- Multi-scale Ab-initio Modelling of Exciton Dynamics, Charge separation and Recombination
- Modelling the dynamics of exciton transport and processes
Current Capabilities Include:
- Mathematical and computational models for 2D and 3D electronic spectroscopy of exciton dynamics.
- Finite element modelling of nanomechanical devices and energy dissipation.
- Analytical and computational models for understanding morphology and dynamics in molecular and nanoparticle assemblies