Development and Application of Quantum-Chemical Density-Matrix Renormalization Group Methods

• Applicant: Professor Dr. Markus Reiher, since 4/2008
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2003 to 2008
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 5412599

The density-matrix renormalization group (DMRG) is a novel concept developed in solid-state physics to calculate electron correlation effects in interacting many-particle systems. It has recently been implemented in a version suitable for an ab initio calculation of many-particle interactions and electron correlation in molecules. The current project aims at developing this quantum-chemical version of DMRG to a competitive calculational tool in molecular electronic structure calculations. We propose to use DMRG techniques to treat large active spaces of electrons (typical for transition-metal and actinoid compounds) which could not be handled to date using conventional active-space methods. The project comprises method development as well as numerical case studies with the new technique which are important to assess the power of DMRG to efficiently treat the various types of electron correlation effects encountered in molecules.

• DFG Programme: Priority Programmes
• Subproject of: SPP 1145: Modern and universal first-principles methods for many-electron systems in chemistry and physics
• Ehemaliger Antragsteller: Professor Dr. Bernd A. Heß, until 4/2008 (†)