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Entanglement entropy of electronic excitations

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journal contribution
posted on 06.03.2018 by Felix Plasser
© 2016 Author(s). A new perspective into correlation effects in electronically excited states is provided through quantum information theory. The entanglement between the electron and hole quasiparticles is examined, and it is shown that the related entanglement entropy can be computed from the eigenvalue spectrum of the well-known natural transition orbital (NTO) decomposition. Non-vanishing entanglement is obtained whenever more than one NTO pair is involved, i.e., in the case of a multiconfigurational or collective excitation. An important implication is that in the case of entanglement it is not possible to gain a complete description of the state character from the orbitals alone, but more specific analysis methods are required to decode the mutual information between the electron and hole. Moreover, the newly introduced number of entangled states is an important property by itself giving information about excitonic structure. The utility of the formalism is illustrated in the cases of the excited states of two interacting ethylene molecules, the conjugated polymer para-phenylene vinylene, and the naphthalene molecule.

Funding

This paper is based upon work supported by the VSC Research Center funded by the Austrian Federal Ministry of Science, Research and Economy (bmwfw).

History

School

  • Science

Department

  • Chemistry

Published in

Journal of Chemical Physics

Volume

144

Issue

19

Citation

PLASSER, F., 2016. Entanglement entropy of electronic excitations. Journal of Chemical Physics, 144: 194107.

Publisher

AIP

Version

VoR (Version of Record)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/

Acceptance date

02/05/2016

Publication date

2016

Notes

This paper was Published in the journal Journal of Chemical Physics and the definitive published version is available at https://doi.org/10.1063/1.4949535

ISSN

0021-9606

Language

en

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