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Wave-function theory embedded in density-functional theory with coupled excitations


Electronic excitations play an important role in several biological processes, such as photosynthesis and vision, as well as in technological applications like lighting materials---making the calculation of excitation energies an interesting and up-to-date challenge.
Of special interest are influences of solvent molecules such as water or acetone.
Typically (time-dependent) density-functional theory is used for larger systems but is not appropriate when charge-transfer comes into play.

We propose to study local (charge-transfer) excitations of molecules in solution by embedding wave-function theory (WFT) in density-functional theory (DFT) and explicitly taking into account the coupling of the subsystems which is expected to be crucial for high accuracy.
As an accurate but cost-efficient method, we will use the coupled-cluster CC2 model for the wave-function part and derive equations which contain the coupling of the WFT part and the environment to be described with DFT.
This model can easily be extended to CCSD or CCSD(T) at a later stage.
The new equations will then be implemented in a computer program.

The proposed work consists not only of method development but also of the application of the newly developed tools to state-of-the-art chemical questions.
With the new methodology, we are able to compute accurate excitation energies for complex solvated systems.
This enables us to model light harvesting components of biologically inspired photosynthetic devices that are currently under development in Amsterdam.

Call for proposal

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De boelelaan 1105
1081 HV Amsterdam

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West-Nederland Noord-Holland Groot-Amsterdam
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Yvonne Kops (Dr.)
EU contribution
No data

Participants (1)