PROJECTS

Development and application of quantum-chemical density-matrix renormalization group methods

PRINCIPAL INVESTIGATOR

Prof. Dr. Bernd Artur Heß Universität Bonn Institut für Theoretische Chemie Wegelerstraße 12 53115 Bonn 0228/ 73-2351 0228/ 73-9064 Bernd.Hess@uni-bonn.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

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.