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:

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  • 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