Objectives

We are developping theoretical chemistry tools to address open questions in coordination chemistry. The electronic structures of coordination compounds ( transition metals, lanthanides, and actinides) have been problems long-sought to understand due to open-shell species and near-degeneracy correlation. The low-lying excited electronic states are often very challenging to identify from experiments, and to calculate from theoretical modeling. In particular, this later is not possible unless a multireference algorithm is taken into consideration. Post Hartree-Fock methods, including many body treatment of electron correlation effects, have been largely developed for dealing with coordination compounds. For instance, complete active space self-consistent field and related methodologies currently enjoy wide popularity in the community of computational chemists. But, they also have limitations: the configuration interaction expansion increasing exponentially with respect to the number of active electrons and orbitals, the calculation of large molecular complexes become difficult. It is in this context that Density-Functional Theory (DFT) is of interest.

Current Research Topics

• Development and application of the LFDFT code
• Theoretical model for core-electron excitation, resonant inelastic x-ray scattering (RIXS) and high-energy resolution x-ray absorption near edge structure
• Understanding structural and bonding relationship in coordination chemistry

Latest Developments

https://chemrxiv.org/engage/chemrxiv/article-details/678282146dde43c9081e2700

Dr. Harry Ramanantoanina     

    +49 721 608 24459