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Optical Spectra

  • Using TD-DFT to rationalize the optical spectra of organic compounds

    Speaker: Professor Denis Jacquemin
    Institute: Université de Nantes
    Country: France
    Speaker Link:

    Denis Jacquemin

    CEISAM, UMR CNRS 6230, 2, rue de la Houssinière, Université de Nantes, France

    Video Recording

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    During this lecture, I will illustrate the successes and failures of Time-Dependent Density Functional Theory (TD-DFT) in simulating the properties of electronically excited-states, with a specific interest on conjugated organic structures of intertest for dye chemistry. This will start by general explanations on how to perform and analyse TD-DFT calculations for non-experienced users [1-3]. Various advices will be given regarding the selection of basis sets, exchange-correlation functionals and models for modelling solvent effets. The pros and cons of the method will be illustrated. Next, the typical errors of TD-DFT for both 0-0 energies and band shapes will be discussed [4,5]. Single-reference methods representing alternatives to TD-DFT will be briefly discussed in this context, e.g., ADC(2), CC2 and BSE/GW [6]. Finally, I will present applications dedicated to some challenging applications, such as, e.g., cyanine derivatives [7] and excited-state intramolecular proton transfer [8].