Excess and excited-state dipole moments of real-life dyes: a comparison between wave-function, BSE/<i>GW</i>, and TD-DFT values-Reference-Cited by-同舟云学术

Excess and excited-state dipole moments of real-life dyes: a comparison between wave-function, BSE/GW, and TD-DFT values

Published:2023 Issue:43 Volume:25 Page:29993-30004
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Knysh Iryna¹^ORCID,Villalobos-Castro Jose D. J.²^ORCID,Duchemin Ivan³^ORCID,Blase Xavier²^ORCID,Jacquemin Denis¹⁴^ORCID

Affiliation:

1. Nantes Université, CNRS, CEISAM UMR 6230, F-44000 Nantes, France

2. Université Grenoble Alpes, CNRS, Institut Néel, F-38042 Grenoble, France

3. Université Grenoble Alpes, CEA, IRIG-MEM-L_Sim, 38054 Grenoble, France

4. Institut Universitaire de France, F-75005 Paris, France

Abstract

Bethe–Salpeter equation (BSE) many-body Greens function formalism provides excess dipole moments (Δμ) on the same level or slightly better than that of TD-DFT relying on M06-2X and RSH functionals.

Funder

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP04467J

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