TU Darmstadt / ULB / TUbiblio

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

Krewald, Vera ; Pantazis, Dimitrios A.
Broclawik, Ewa ; Borowski, Tomasz ; Radoń, Mariusz (eds.) (2019):
Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems.
In: Challenges and Advances in Computational Chemistry and Physics, 29, In: Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints, pp. 91-120, Cham, Springer International Publishing, ISBN 978-3-030-11713-9,
DOI: 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 ; Borowski, Tomasz ; Radoń, Mariusz
Creators: Krewald, Vera ; 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.

Book Title: Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints
Series: Challenges and Advances in Computational Chemistry and Physics
Series 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
URL / URN: https://doi.org/10.1007/978-3-030-11714-6_4
PPN:
Export:
Suche nach Titel in: TUfind oder in Google
Send an inquiry Send an inquiry

Options (only for editors)
Show editorial Details Show editorial Details