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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27019
|2 doi
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|a eng
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|a Blanc, Ambre
|e verfasserin
|4 aut
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|a A posteriori localization of many-body excited states through simultaneous diagonalization
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|c 2023
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 29.11.2022
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a In this paper we propose a numerical method to localize many-electron excited states. To characterize the electronic structure of the electronic excited states of a system, quantum chemistry methods typically yield a delocalized description of the excitations. Some a priori localization methods have been developed to provide an intuitive local picture of the excited states. They typically require a good strategy to separate the system of interest from its environment, or a set of a priori localized orbitals, that may reduce their computational accuracy. Here, we introduce an a posteriori method to localize delocalized many-body excited states directly obtained from quantum chemistry calculations. A localization metric for the excited states is defined from their representation as electron-hole pairs, which is encoded in the transition density matrix. This novel a posteriori strategy thus allows to localize excitons within a volume around selected fragments of a complex molecular system without tempering with its quantum chemical treatment. The method is tested on π-stacked oligomers of phenanthrenes and pyrenes. It is found to efficiently localize and separate the excitons according to their character while preserving the information about delocalized many-body states at a low computational cost
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|a Journal Article
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|a excited states
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|a localization
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|a particle-hole pairs
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| 700 |
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|a Monari, Antonio
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Tremblay, Jean Christophe
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 2 vom: 15. Jan., Seite 105-116
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:44
|g year:2023
|g number:2
|g day:15
|g month:01
|g pages:105-116
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|u http://dx.doi.org/10.1002/jcc.27019
|3 Volltext
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