The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study

Xinwei Guo; Zexing Qu; Jiali Gao

doi:10.1016/j.cplett.2017.10.061

The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study

Xinwei Guo, Zexing Qu, Jiali Gao

Chemistry (Twin Cities)

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

6 Scopus citations

Abstract

The multi-state density functional theory (MSDFT) provides a convenient way to estimate electronic coupling of charge transfer processes based on a diabatic representation. Its performance has been benchmarked against the HAB11 database with a mean unsigned error (MUE) of 17 meV between MSDFT and ab initio methods. The small difference may be attributed to different representations, diabatic from MSDFT and adiabatic from ab initio calculations. In this discussion, we conclude that MSDFT provides a general and efficient way to estimate the electronic coupling for charge-transfer rate calculations based on the Marcus-Hush model.

Original language	English (US)
Pages (from-to)	91-97
Number of pages	7
Journal	Chemical Physics Letters
Volume	691
DOIs	https://doi.org/10.1016/j.cplett.2017.10.061
State	Published - Jan 2018

Bibliographical note

Funding Information:
This work has been supported by the National Natural Science Foundation of China (Number 91541124 ) and the National Science Foundation for Young Scientists of China (Number 3A515AN91449 ).

Keywords

Charge transfer processes
Diabatic states
Electronic coupling
Multi-state density functional theory

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10.1016/j.cplett.2017.10.061

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title = "The charger transfer electronic coupling in diabatic perspective: A multi-state density functional theory study",

abstract = "The multi-state density functional theory (MSDFT) provides a convenient way to estimate electronic coupling of charge transfer processes based on a diabatic representation. Its performance has been benchmarked against the HAB11 database with a mean unsigned error (MUE) of 17 meV between MSDFT and ab initio methods. The small difference may be attributed to different representations, diabatic from MSDFT and adiabatic from ab initio calculations. In this discussion, we conclude that MSDFT provides a general and efficient way to estimate the electronic coupling for charge-transfer rate calculations based on the Marcus-Hush model.",

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author = "Xinwei Guo and Zexing Qu and Jiali Gao",

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T1 - The charger transfer electronic coupling in diabatic perspective

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AU - Guo, Xinwei

AU - Qu, Zexing

AU - Gao, Jiali

N1 - Funding Information: This work has been supported by the National Natural Science Foundation of China (Number 91541124 ) and the National Science Foundation for Young Scientists of China (Number 3A515AN91449 ).

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AB - The multi-state density functional theory (MSDFT) provides a convenient way to estimate electronic coupling of charge transfer processes based on a diabatic representation. Its performance has been benchmarked against the HAB11 database with a mean unsigned error (MUE) of 17 meV between MSDFT and ab initio methods. The small difference may be attributed to different representations, diabatic from MSDFT and adiabatic from ab initio calculations. In this discussion, we conclude that MSDFT provides a general and efficient way to estimate the electronic coupling for charge-transfer rate calculations based on the Marcus-Hush model.

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KW - Diabatic states

KW - Electronic coupling

KW - Multi-state density functional theory

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