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Title: Entanglement entropy of electronic excitations
Authors: Plasser, Felix
Issue Date: 2016
Publisher: AIP
Citation: PLASSER, F., 2016. Entanglement entropy of electronic excitations. Journal of Chemical Physics, 144: 194107.
Abstract: © 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.
Description: 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
Sponsor: This paper is based upon work supported by the VSC Research Center funded by the Austrian Federal Ministry of Science, Research and Economy (bmwfw).
Version: Published
DOI: 10.1063/1.4949535
URI: https://dspace.lboro.ac.uk/2134/32124
Publisher Link: https://doi.org/10.1063/1.4949535
ISSN: 0021-9606
Appears in Collections:Published Articles (Chemistry)

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