PROJECTS

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

PRINCIPAL INVESTIGATOR

Prof. Dr. Markus Reiher Friedrich-Schiller-Universität Jena Physikalische Chemie Helmholtzweg 4 D-07743 Jena ++49-3641-9-48360 ++49-3641-9-48302 markus.reiher@uni-jena.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

The Density Matrix Renormalization Group (DMRG) algorithm is a promising new quantum chemical method for the exact treatment of electron correlation, i.e., for the calculation of the exact electronic wave function. It is based on principles different from conventional techniques. So far, the DMRG technique has only been applied to small molecules with light atoms. The project pursues an implementation of a general DMRG algorithm, which is able to cope with a variable number of states per site. This is mandatory for calculations in the relativistic regime so that molecules containing heavy elements can be studied.
Many technical problems still need to be solved and are tackled within this project in order to make DMRG calculations competitive with standard determinant-based calculations. DMRG studies have already been successful for the calculation of exact electronic wavefunctions for small molecules with light elements (within a given one-particle basis) in cases where full configuration interaction methods failed.