Development of new methods for DFT and TDDFT
In our group we have a long collaboration with SCM (Amsterdam) since we are developers of the ADF (now AMS) suite of programs. In particular in ADF we have implemented core electron excitations, the polTDDFT method to calculate the optical properties of very large systems, and the Hybrid Diagonal Approximation (HDA) to speedup TDDFT calculations with hybrid kernels and Slater Type Orbitals (STO) basis sets. We also worked on analysis tools for TDDFT, as the fragment analysis and the ICM-OS.
- Theoretical study of metal clusters.
We are in particular interested in the optical properties of metal clusters, such as plasmonic behaviors, circular dichroism, rebirth of plasmons thanks to ligand effects and alloying effects.
(Mauro Stener and Daniele Toffoli)
