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Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules

Korsaye, Feven Alemu ; Lande, Aurélien ; Ciofini, Ilaria

Journal of computational chemistry, 2022-08, Vol.43 (22), p.1464-1473 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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  • Título:
    Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules
  • Autor: Korsaye, Feven Alemu ; Lande, Aurélien ; Ciofini, Ilaria
  • Assuntos: Charge transfer ; charge transfer excited states ; Chemical Sciences ; Computed tomography ; density based descriptors ; Density distribution ; Density functional theory ; DFT and TDDFT ; Evolution ; or physical chemistry ; Real time ; RT‐TDDFT ; Theoretical and ; Time dependence
  • É parte de: Journal of computational chemistry, 2022-08, Vol.43 (22), p.1464-1473
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: Considering as test case a family of organic rod like push–pull molecules, we derived and applied density based index enabling the description and diagnostic of the electronic density evolution in real time‐time dependent density functional theory (RT‐TDDFT) simulations. In particular, both the charge transfer (CT) distance and a diagnostic index, the DCT and MACRT respectively, were computed on the fly from the density distribution obtained at a given time and the reference ground state density and their mean values were compared with what obtained at Linear Response‐TDDFT level. Besides giving a way of analyzing the density redistribution occurring in time, these tools allowed to show how RT‐TDDFT, which is definitely a powerful method to model the evolution of the density in CT or charge separation processes, can be affected by the same artifacts known for LR‐TDDFT approaches and, particularly, to those related to the use of approximate exchange correlation functionals. The analysis here performed allowed to identify and discard on fly the electronic configurations corresponding to spurious situations. A density based index, the MACRT, was derived and applied to describe the electronic density evolution in real time‐time dependent density functional theory (RT‐TDDFT) simulations. This analysis allows to identify on fly electronic configurations corresponding to spurious situations.
  • Editor: Hoboken, USA: John Wiley & Sons, Inc
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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