Jump to main content
Jump to site search

Issue 15, 2011
Previous Article Next Article

New electron correlation theories for transition metal chemistry

Author affiliations

Abstract

Electronic structure theory faces many computational challenges in transition metal chemistry. Usually, density functional theory is the method of choice for theoretical studies on transition metal complexes and clusters mostly because it is the only feasible one, although its results are not systematically improvable. By contrast, multireference ab initio methods could provide a correct description of the electronic structure, but are limited to small molecules because of the tremendous computational resources required. In recent years, conceptually new ab initio methods emerged that turned out to be promising for theoretical coordination chemistry. We review and discuss two efficient parametrization schemes for the electronic wave function, the matrix product states and the complete-graph tensor network states. Their advantages are demonstrated at example transition metal complexes. Especially, tensor network states might provide the key to accurately describe strongly correlated and magnetic molecular systems in transition metal chemistry.

Graphical abstract: New electron correlation theories for transition metal chemistry

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 21 Sep 2010, accepted on 29 Nov 2010 and first published on 13 Jan 2011


Article type: Perspective
DOI: 10.1039/C0CP01883J
Citation: Phys. Chem. Chem. Phys., 2011,13, 6750-6759
  •   Request permissions

    New electron correlation theories for transition metal chemistry

    K. H. Marti and M. Reiher, Phys. Chem. Chem. Phys., 2011, 13, 6750
    DOI: 10.1039/C0CP01883J

Search articles by author