jz9b02417_si_001.pdf (17.88 MB)
Orbital Entanglement Analysis of Exchange-Coupled Systems
journal contribution
posted on 2019-10-18, 17:39 authored by Christopher J. Stein, Dimitrios A. Pantazis, Vera KrewaldA 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.
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conceptinterpretationinsightchemical changesentanglement measuresHeisenbergexchange-coupled transition metal complexesmulticonfigurational density matrix renormalization group calculationsladderorbitalsingle-configurational methodstoolsubspacerelevancebasisOrbital Entanglement Analysischemical speciestopologymulticonfigurational wave functionsapproachExchange-Coupled Systemscomplexitynuclearity clustersrepresentationwave function
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