Applications of the Density Matrix
Renormalization Group
to Exchange-Coupled Transition Metal
Systems
Vera Krewald and Dimitrios A. Pantazis
Abstract Transition metal complexes containing magnetically interacting openshell ions are important for diverse areas of molecular science. The reliable prediction and computational analysis of their electronic structure and magnetic properties,
either in qualitative or quantitative terms, remain a central challenge for theoretical
chemistry. The use of multireference methods is in principle the ideal approach to
the inherently multireference problem of exchange coupling in oligonuclear transition metal complexes; however, the applicability of such methods has been severely
restricted due to their computational cost. In recent years, the introduction of the density matrix renormalization group (DMRG) to quantum chemistry has enabled the
multireference treatment of chemical problems with previously unattainable numbers
of active electrons and orbitals. This development also paved the way for the firstprinciples multireference treatment of magnetic properties in the case of exchangecoupled transition metal systems. Here, the first detailed applications of DMRGbased methods to exchange-coupled systems are reviewed and the lessons learned
so far regarding the applicability, apparent limitations, and future promise of this
approach are discussed.
1 Introduction
Systems with multiple interacting open-shell transition metal ions are encountered in
areas of science as diverse as active sites of metalloenzymes and synthetic molecular
complexes or solid-state inorganic systems. The defining feature of these systems
V. Krewald
Fachbereich Chemie, Technische Universität Darmstadt, Alarich-Weiss-Straße 4,
64287 Darmstadt, Germany
e-mail: krewald@chemie.tu-darmstadt.de
D. A. Pantazis (B)
Max-Planck-Institut Für Kohlenforschung, Kaiser-Wilhelm-Platz 1,
45470 Mülheim an der Ruhr, Germany
e-mail: dimitrios.pantazis@kofo.mpg.de
© Springer Nature Switzerland AG 2019
E. Broclawik et al. (eds.), Transition Metals in Coordination Environments,
Challenges and Advances in Computational Chemistry and Physics 29,
https://doi.org/10.1007/978-3-030-11714-6_4
91
Renormalization Group
to Exchange-Coupled Transition Metal
Systems
Vera Krewald and Dimitrios A. Pantazis
Abstract Transition metal complexes containing magnetically interacting openshell ions are important for diverse areas of molecular science. The reliable prediction and computational analysis of their electronic structure and magnetic properties,
either in qualitative or quantitative terms, remain a central challenge for theoretical
chemistry. The use of multireference methods is in principle the ideal approach to
the inherently multireference problem of exchange coupling in oligonuclear transition metal complexes; however, the applicability of such methods has been severely
restricted due to their computational cost. In recent years, the introduction of the density matrix renormalization group (DMRG) to quantum chemistry has enabled the
multireference treatment of chemical problems with previously unattainable numbers
of active electrons and orbitals. This development also paved the way for the firstprinciples multireference treatment of magnetic properties in the case of exchangecoupled transition metal systems. Here, the first detailed applications of DMRGbased methods to exchange-coupled systems are reviewed and the lessons learned
so far regarding the applicability, apparent limitations, and future promise of this
approach are discussed.
1 Introduction
Systems with multiple interacting open-shell transition metal ions are encountered in
areas of science as diverse as active sites of metalloenzymes and synthetic molecular
complexes or solid-state inorganic systems. The defining feature of these systems
V. Krewald
Fachbereich Chemie, Technische Universität Darmstadt, Alarich-Weiss-Straße 4,
64287 Darmstadt, Germany
e-mail: krewald@chemie.tu-darmstadt.de
D. A. Pantazis (B)
Max-Planck-Institut Für Kohlenforschung, Kaiser-Wilhelm-Platz 1,
45470 Mülheim an der Ruhr, Germany
e-mail: dimitrios.pantazis@kofo.mpg.de
© Springer Nature Switzerland AG 2019
E. Broclawik et al. (eds.), Transition Metals in Coordination Environments,
Challenges and Advances in Computational Chemistry and Physics 29,
https://doi.org/10.1007/978-3-030-11714-6_4
91