Project Q: Quantum-Chemical Computations on Rare-Earth Compounds

DFG Research Area: Theoretical Chemistry

The aim of the project is to collaboratively and synergistically tackle quantum-chemical tasks in research areas A, B, and C by tailor-made ab-initio quantum-chemical computations at various levels of theory (density-functional based as well as wavefunction based). Calculations of the molecular and electronic structures will accompany experimental studies throughout the CRC, which ultimately serves to optimize chemical synthesis, to clarify bonding situations and interactions, and to rationalize and predict spectroscopic findings in various regions of the electromagnetic spectrum. Bundling of quantum-chemical activities in a common project Q (“Querschnitt”) faciliates flexible assignments of new tasks arising during the runtime of the CRC. 
The objectives are as follows: ab-initio quantum-chemical methods focusing on rare-earth compounds shall be developed further, not only with respect to theoretical models and algorithms but also with respect to relativistic quantum-mechanical operators (e.g., spin–orbit effects, magnetic dipole–dipole interaction), basis sets, and relativistic effective core potentials. Bonding characteristics of rare-earth compounds shall be studied in particular with respect to the role of the 4f orbitals, and the optical properties of the compounds shall be investigated computationally. Applications of rare-earth ions with large inherent anisotropy in single-molecule magnetism shall be supported by high-level wavefunction-based computation and simulation. 

Project leaders: 
Prof. Dr. Karin Fink (KIT) 
Prof. Dr. Willem Klopper (KIT) 
Prof. Dr. Florian Weigend (UMR)