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
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2019 |
| Autor(en): | Stein, Christopher J. ; Pantazis, Dimitrios A. ; Krewald, Vera |
| Art des Eintrags: | Bibliographie |
| Titel: | Orbital Entanglement Analysis of Exchange-Coupled Systems |
| Sprache: | Englisch |
| Publikationsjahr: | 15 Oktober 2019 |
| Verlag: | ACS Publications |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | The Journal of Physical Chemistry Letters |
| Jahrgang/Volume einer Zeitschrift: | 10 |
| DOI: | 10.1021/acs.jpclett.9b02417 |
| URL / URN: | https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02417 |
| Kurzbeschreibung (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. |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie Zentrale Einrichtungen Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) > Hochleistungsrechner 07 Fachbereich Chemie > Theoretische Chemie (am 07.02.2024 umbenannt in Quantenchemie) |
| Hinterlegungsdatum: | 30 Okt 2019 07:39 |
| Letzte Änderung: | 30 Okt 2019 07:39 |
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