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Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.

ABSTRACT: Inspired by the analysis of Kohn-Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene-tetrafluoroethylene and oxyluciferin-water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor and acceptor grid points.

SUBMITTER: Pei Z

PROVIDER: S-EPMC8258743 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.

Pei Zheng Z Yang Junjie J Deng Jingheng J Mao Yuezhi Y Wu Qin Q Yang Zhibo Z Wang Bin B Aikens Christine M CM Liang Wanzhen W Shao Yihan Y

Physical chemistry chemical physics : PCCP 20201201 46

Inspired by the analysis of Kohn-Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene-tetrafluoroethylene and oxyluciferin-water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provi ...[more]

PMID: 33216085

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