Plasser2016.pdf (1.71 MB)
Entanglement entropy of electronic excitations
© 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 PhysicsVolume
144Issue
19Citation
PLASSER, F., 2016. Entanglement entropy of electronic excitations. Journal of Chemical Physics, 144: 194107.Publisher
AIPVersion
- 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
2016-05-02Publication date
2016Notes
This paper was Published in the journal Journal of Chemical Physics and the definitive published version is available at https://doi.org/10.1063/1.4949535ISSN
0021-9606Publisher version
Language
- en