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Orbital Entanglement Analysis of Exchange-Coupled Systems

Stein, Christopher J. ; Pantazis, Dimitrios A. ; Krewald, Vera (2019)
Orbital Entanglement Analysis of Exchange-Coupled Systems.
In: The Journal of Physical Chemistry Letters, 10
doi: 10.1021/acs.jpclett.9b02417
Article, Bibliographie

Abstract

A new tool for the interpretation of multiconfigurational wave functions representing the spin states of exchange-coupled transition metal complexes is introduced. Based on orbital entanglement measures, herein derived from multiconfigurational density matrix renormalization group calculations, the complexity of the wave function is reduced, thus facilitating a connection with established concepts for the interpretation of magnetically coupled systems. We show that the entanglement of localized orbitals with a small basis set is a good representation of the magnetic coupling topology and that it is sensitive to chemical changes in homologous complexes. Furthermore, we introduce a measure for the magnetic relevance of orbitals in the active subspace and a concept for the quantitative comparison of different chemical species. The approach presented here will be easily applicable to higher nuclearity clusters, providing a direct insight into all states of the Heisenberg spin ladder for systems previously accessible only by single-configurational methods.

Item Type: Article
Erschienen: 2019
Creators: Stein, Christopher J. ; Pantazis, Dimitrios A. ; Krewald, Vera
Type of entry: Bibliographie
Title: Orbital Entanglement Analysis of Exchange-Coupled Systems
Language: English
Date: 15 October 2019
Publisher: ACS Publications
Journal or Publication Title: The Journal of Physical Chemistry Letters
Volume of the journal: 10
DOI: 10.1021/acs.jpclett.9b02417
URL / URN: https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02417
Abstract:

A new tool for the interpretation of multiconfigurational wave functions representing the spin states of exchange-coupled transition metal complexes is introduced. Based on orbital entanglement measures, herein derived from multiconfigurational density matrix renormalization group calculations, the complexity of the wave function is reduced, thus facilitating a connection with established concepts for the interpretation of magnetically coupled systems. We show that the entanglement of localized orbitals with a small basis set is a good representation of the magnetic coupling topology and that it is sensitive to chemical changes in homologous complexes. Furthermore, we introduce a measure for the magnetic relevance of orbitals in the active subspace and a concept for the quantitative comparison of different chemical species. The approach presented here will be easily applicable to higher nuclearity clusters, providing a direct insight into all states of the Heisenberg spin ladder for systems previously accessible only by single-configurational methods.

Divisions: 07 Department of Chemistry
Zentrale Einrichtungen
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner
07 Department of Chemistry > Theoretische Chemie (am 07.02.2024 umbenannt in Quantenchemie)
Date Deposited: 30 Oct 2019 07:39
Last Modified: 30 Oct 2019 07:39
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