title: Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory.
abstract: We report the extension of the local response dispersion (LRD) method to the excited-state calculation based on time-dependent density functional theory. The difference density matrix, which is usually used for excited-state response properties, enables a state-specific dispersion correction. The numerical assessment proves that interaction energies of exciton-localized molecular complexes and their shifts from the ground state are accurately reproduced by the LRD method. Furthermore, we find that the dispersion correction is important in reproducing binding energies of aromatic excimers, despite the existence of other attractive forces such as exciton delocalization and charge-transfer interaction.
authors.affiliation: Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
authors.forename: Yasuhiro
authors.initials: Y
authors.lastname: Ikabata
authors.forename: Hiromi
authors.initials: H
authors.lastname: Nakai
mesh_terms: D011789:Quantum Theory; D013997:Time Factors