Linear and quadratic response TDDFT methods for the excited-state absorption in oligofluorenes

Hongjuan Zhu; Jian Wang; Feng Wang; Eryin Feng; Xiaowei Sheng

doi:10.1016/j.cplett.2021.139150

Linear and quadratic response TDDFT methods for the excited-state absorption in oligofluorenes

Hongjuan Zhu, Jian Wang, Feng Wang, Eryin Feng, Xiaowei Sheng^*

^*Corresponding author for this work

School of Physics

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

The excited-state absorption in a set of fluorene oligomers are simulated based on the LR-TDDFT and QR-TDDFT calculations. It is shown that the results obtained from LR-TDDFT are in good agreement with the data of QR-TDDFT and the experimental results. The advantage of the LR-TDDFT over QR-TDDFT method is that the computational cost is scaling as only N⁴. In addition, it is noticed that the influences of the used exchange correlation functional in LR-TDDFT and QR-TDDFT for the simulations of ESA also show similar effects. Accordingly, LR-TDDFT can be used as an alternative to QR-TDDFT for studying the ESA of conjugated polymers.

Original language	English
Article number	139150
Journal	Chemical Physics Letters
Volume	785
DOIs	https://doi.org/10.1016/j.cplett.2021.139150
Publication status	Published - 16 Dec 2021

Keywords

Excited-state absorption
LR-TDDFT
QR-TDDFT

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10.1016/j.cplett.2021.139150

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title = "Linear and quadratic response TDDFT methods for the excited-state absorption in oligofluorenes",

abstract = "The excited-state absorption in a set of fluorene oligomers are simulated based on the LR-TDDFT and QR-TDDFT calculations. It is shown that the results obtained from LR-TDDFT are in good agreement with the data of QR-TDDFT and the experimental results. The advantage of the LR-TDDFT over QR-TDDFT method is that the computational cost is scaling as only N4. In addition, it is noticed that the influences of the used exchange correlation functional in LR-TDDFT and QR-TDDFT for the simulations of ESA also show similar effects. Accordingly, LR-TDDFT can be used as an alternative to QR-TDDFT for studying the ESA of conjugated polymers.",

keywords = "Excited-state absorption, LR-TDDFT, QR-TDDFT",

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T1 - Linear and quadratic response TDDFT methods for the excited-state absorption in oligofluorenes

AU - Zhu, Hongjuan

AU - Wang, Jian

AU - Wang, Feng

AU - Feng, Eryin

AU - Sheng, Xiaowei

PY - 2021/12/16

Y1 - 2021/12/16

N2 - The excited-state absorption in a set of fluorene oligomers are simulated based on the LR-TDDFT and QR-TDDFT calculations. It is shown that the results obtained from LR-TDDFT are in good agreement with the data of QR-TDDFT and the experimental results. The advantage of the LR-TDDFT over QR-TDDFT method is that the computational cost is scaling as only N4. In addition, it is noticed that the influences of the used exchange correlation functional in LR-TDDFT and QR-TDDFT for the simulations of ESA also show similar effects. Accordingly, LR-TDDFT can be used as an alternative to QR-TDDFT for studying the ESA of conjugated polymers.

AB - The excited-state absorption in a set of fluorene oligomers are simulated based on the LR-TDDFT and QR-TDDFT calculations. It is shown that the results obtained from LR-TDDFT are in good agreement with the data of QR-TDDFT and the experimental results. The advantage of the LR-TDDFT over QR-TDDFT method is that the computational cost is scaling as only N4. In addition, it is noticed that the influences of the used exchange correlation functional in LR-TDDFT and QR-TDDFT for the simulations of ESA also show similar effects. Accordingly, LR-TDDFT can be used as an alternative to QR-TDDFT for studying the ESA of conjugated polymers.

KW - Excited-state absorption

KW - LR-TDDFT

KW - QR-TDDFT

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JO - Chemical Physics Letters

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Linear and quadratic response TDDFT methods for the excited-state absorption in oligofluorenes

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Keywords

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