Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach

Aguilar Suarez, L. E., Kathir, R. K., Siagri, E., Havenith, R. W. A. & Faraji, S., 2019, In : Adv. in Quantum Chem.. 79, p. 263-287

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  • Determination of electroniccouplings in the singlet fissionprocess using a nonorthogonalconfiguration interactionapproach

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Singlet fission has been explored as an alternative mechanism to enhance the performance of solar cells. In this work, we use a nonorthogonal configuration interaction approach to study the singlet fission process in solid 2-methylene-2H-indene, an identified potential singlet fission molecule. Results of the electronic coupling calculations in pairs of molecules show that this molecule is suitable for the efficient formation of the 1TT state (≈40 meV). We report, for the first time, a comparison of the nonorthogonal configuration interaction approach with two other theoretical methodologies: restricted active space with two spin flips and the ab initio Frenkel–Davydov exciton model.
Original languageEnglish
Pages (from-to)263-287
JournalAdv. in Quantum Chem.
Early online date10-Jul-2019
Publication statusPublished - 2019

ID: 90054791