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Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems

Krewald, Vera and Pantazis, Dimitrios A.
Broclawik, Ewa and Borowski, Tomasz and Radoń, Mariusz (eds.) (2019):
Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems.
In: Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints, Cham, Springer International Publishing, pp. 91-120, DOI: 10.1007/978-3-030-11714-6_4,
[Online-Edition: https://doi.org/10.1007/978-3-030-11714-6_4],
[Book Section]

Abstract

Transition metal complexes containing magnetically interacting open-shell 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 first-principles multireference treatment of magnetic properties in the case of exchange-coupled transition metal systems. Here, the first detailed applications of DMRG-based 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.

Item Type: Book Section
Erschienen: 2019
Editors: Broclawik, Ewa and Borowski, Tomasz and Radoń, Mariusz
Creators: Krewald, Vera and Pantazis, Dimitrios A.
Title: Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems
Language: English
Abstract:

Transition metal complexes containing magnetically interacting open-shell 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 first-principles multireference treatment of magnetic properties in the case of exchange-coupled transition metal systems. Here, the first detailed applications of DMRG-based 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.

Title of Book: Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints
Series Name: Challenges and Advances in Computational Chemistry and Physics
Volume: 29
Place of Publication: Cham
Publisher: Springer International Publishing
ISBN: 978-3-030-11713-9
Divisions: 07 Department of Chemistry
07 Department of Chemistry > Theoretische Chemie
Date Deposited: 06 Aug 2019 06:23
DOI: 10.1007/978-3-030-11714-6_4
Official URL: https://doi.org/10.1007/978-3-030-11714-6_4
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