Development of new quantum-chemical methods for the description of static correlation effects

• Applicant: Professor Dr. Andreas Köhn
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2004 to 2006
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5420417

Static correlation effects are of great importance in quantum chemistry, e.g. for the description of bond breaking or metallic systems. The proposed project deals with the development of new quantum chemical methods to describe these effects. It is planned to combine a generalized coupled-cluster expansion of the wavefunction with a simultaneous optimization of the underlying one-electron orbitals. With the scope of large scale applications, perturbation expansions for dynamic correlation effects are to be developed. After implementation of the above ideas as an efficient computer code, the benefit of these developments shall be demonstrated with sample applications on the following systems: (a) Reaction mechanisms (decay of carboxyl radicals), (b) transition metal chemistry (elementary reactions with transition metal atoms) and (c) molecular conductors (sulfur-nitride-oligomers).

• DFG Programme: Emmy Noether International Fellowships