DOI: 10.1063/1.4754508. Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory

Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory

10.1063/1.4754508

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Ikabata, Y., & Nakai, H. (2012). Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory. The Journal of Chemical Physics, 137(12).

Authors 2

Yasuhiro Ikabata (first)
Hiromi Nakai (additional)

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See supplementary material at http://dx.doi.org/10.1063/1.4754508 for ground-state interaction energies, excitation energies, and LC-BOP+LRD (μ = 0.47) interaction energies in excited states.
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Dates

Type	When
Created	12 years, 11 months ago (Oct. 1, 2012, 2:03 p.m.)
Deposited	2 years, 2 months ago (June 25, 2023, 10:57 p.m.)
Indexed	1 month ago (July 30, 2025, 6:59 a.m.)
Issued	12 years, 11 months ago (Sept. 28, 2012)
Published	12 years, 11 months ago (Sept. 28, 2012)
Published Online	12 years, 11 months ago (Sept. 28, 2012)
Published Print	12 years, 11 months ago (Sept. 28, 2012)

Funders 0

None

BibTeX

@article{Ikabata_2012, title={Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory}, volume={137}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4754508}, DOI={10.1063/1.4754508}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ikabata, Yasuhiro and Nakai, Hiromi}, year={2012}, month=sep }

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