Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theory.
Saved in:
| Title: | Functional dependence of excitation energy for pentacene/C |
|---|---|
| Authors: | Minami, Takuya1, Ito, Soichi1, Nakano, Masayoshi1 mnaka@chENg.es.osaka‐u.ac.jp |
| Source: | International Journal of Quantum Chemistry. Feb2013, Vol. 113 Issue 3, p252-256. 5p. |
| Subjects: | Pentacene, Functional dependencies, Carbon isotopes, Density functionals, Performance evaluation, Empirical research, Parameter estimation |
| Abstract: | Functional dependence of excitation energy has been investigated for pentacene/C60 model complex in the time-dependent long-range corrected (LC) density functional theory (TD-DFT). We especially evaluate the performance of nonempirically tuned LC-DFT, in which the range-separating parameter is optimized so as to satisfy the exact condition of DFT. In addition, the effect of short-range Hartree-Fock (HF) exchange term is also examined based on the Coulomb-attenuating method (CAM). We have shown that the nonempirical tuning scheme improves the excitation energies by the LC-DFT (LC-BLYP, LC-ωPBE, and ωB97), as well as by the CAM-DFT (CAM-BLYP, CAM-ωPBE, and CAM-ωB97), independent of the existence of short-range HF exchange term. We have also found that the functional dependence of excitation energy is very small when the nonempirically tuned parameter is applied. This indicates that the tuning of the range-separating parameter is essential for improving the excitation energy within the framework of the TD-LC-DFT. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR] |
| Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
|
Full text is not displayed to guests.
Login for full access.
|
|
| Abstract: | Functional dependence of excitation energy has been investigated for pentacene/C60 model complex in the time-dependent long-range corrected (LC) density functional theory (TD-DFT). We especially evaluate the performance of nonempirically tuned LC-DFT, in which the range-separating parameter is optimized so as to satisfy the exact condition of DFT. In addition, the effect of short-range Hartree-Fock (HF) exchange term is also examined based on the Coulomb-attenuating method (CAM). We have shown that the nonempirical tuning scheme improves the excitation energies by the LC-DFT (LC-BLYP, LC-ωPBE, and ωB97), as well as by the CAM-DFT (CAM-BLYP, CAM-ωPBE, and CAM-ωB97), independent of the existence of short-range HF exchange term. We have also found that the functional dependence of excitation energy is very small when the nonempirically tuned parameter is applied. This indicates that the tuning of the range-separating parameter is essential for improving the excitation energy within the framework of the TD-LC-DFT. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR] |
|---|---|
| ISSN: | 00207608 |
| DOI: | 10.1002/qua.24023 |
