Presentation Topic
Extending the domain of applicability of Frozen-Density Embedding Theory based methods to chromophore-to-solvent charge transfer excitations
Research Focus
Our main research interest concern multi-scale simulation methods based on Frozen-Density Embedding Theory (FDET). FDET provides the exact relations between the total energy given by the Hohenberg-Kohn density functional, the embedded wavefunction, the embedding potential, and the electron density used as the only and complete descriptor of the environment of the embedded species (see [Phys. Rev. A, vol. 77, 012504 (2008)] and the subsequent works). We developed approximations for FDET-based methods and apply them to model spectroscopic properties (one- or two-photon absorption properties, electric field gradient, EPR spectra, etc).
