Skip to main content

Hybrid modeling for excited states in novel molecular materials: from optical properties to exciton dynamics

Project type
Znanstveno-istraživački projekti
Research Projects
Croatian Science Foundation
Start date
Jan 25th 2021
End date
Jan 24th 2025
Total cost
1029000 HRK
More information

The project investigates theoretical and computational modeling of excited states and optical properties in molecular materials through hybrid methodological approaches. The scheme require first to provide a structures of molecular crystals or aggergate, either obtained from experiment or guessed via computational tools. Exciton model hamiltonians will be fed by excited-state calculations and ab-initio molecular dynamics, to derive hamiltonian parameters. The interface of ad-hoc developed machine learning (ML) algorithms will be also developed, allowing ML to improve the parametrization of the model hamiltonian, hence providing a full insight into excitons physics in an automatized fashion. The model will embed microscopical information that will translate into optical and exciton dynamical properties, to be finally compared and validated against experiments. Systems investigated will include innovative organic and bio- molecular materials, offering this project the chance to understand and control their diverse and promising optical properties.

This site uses cookies.. Some of these cookies are essential, while others help us improve your experience by providing insights into how the site is being used. For more detailed information on the cookies we use, please check our Privacy Policy.

Customise settings
  • Necessary cookies enable core functionality. The website cannot function properly without these cookies, and can only be disabled by changing your browser preferences.