title: Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples.
abstract: We propose to use a blend of methodologies to tackle a challenging case for quantum approaches: the simulation of the optical properties of asymmetric fluoroborate derivatives. Indeed, these dyes, which present a low-lying excited-state exhibiting a cyanine-like nature, are treated not only with the Time-Dependent Density Functional Theory (TD-DFT) method to determine both the structures and vibrational patterns but also with the Bethe-Salpeter approach to compute both the vertical absorption and emission energies. This combination allows us to obtain 0-0 energies with a significantly improved accuracy compared to the "raw" TD-DFT estimates. We also discuss the impact of various declinations of the Polarizable Continuum Model (linear-response, corrected linear-response, and state-specific models) on the obtained accuracy.
authors.affiliation: CNRS, Inst NEEL , F-38042 Grenoble, France.
authors.forename: Paul
authors.initials: P
authors.lastname: Boulanger
authors.affiliation: Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes , 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.
authors.forename: Siwar
authors.initials: S
authors.lastname: Chibani
authors.affiliation: Institut des Sciences Chimiques de Rennes, CNRS-Université de Rennes 1, 263, Av. du Général Leclerc, 35042 Rennes Cedex, France.
authors.forename: Boris
authors.initials: B
authors.lastname: Le Guennic
authors.affiliation: INAC, SP2M/L Sim, CEA/UJF Cedex 09 , 38054 Grenoble, France.
authors.forename: Ivan
authors.initials: I
authors.lastname: Duchemin
authors.affiliation: CNRS, Inst NEEL , F-38042 Grenoble, France.|Université Grenoble Alpes, Inst NEEL , F-38042 Grenoble, France.
authors.forename: Xavier
authors.initials: X
authors.lastname: Blase
authors.affiliation: Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes , 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.|Institut Universitaire de France , 103, bd Saint-Michel, F-75005 Paris Cedex 05, France.
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin