@article{300acfb1f60147f28a200a5e337e77ab,
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.",
author = "Yasuhiro Ikabata and Hiromi Nakai",
note = "Funding Information: Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by Grants-in-Aid for Challenging Exploratory Research “KAKENHI 22655008” from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; by the Strategic Program for Innovative Research (SPIRE) from MEXT; by Computational Materials Science Initiative (CMSI) from MEXT; and by a project research grant for “Practical in silico chemistry for material design” from the Research Institute for Science and Engineering (RISE), Waseda University.",
year = "2012",
month = sep,
day = "28",
doi = "10.1063/1.4754508",
language = "English",
volume = "137",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "12",
}