Analysis and Visualization of Energy Densities. II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations()

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 dis...

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Publicado no:Phys Chem Chem Phys
Main Authors: Pei, Zheng, Yang, Junjie, Deng, Jingheng, Mao, Yuezhi, Wu, Qin, Yang, Zhibo, Wang, Bin, Aikens, Christine M., Liang, Wanzhen, Shao, Yihan
Formato: Artigo
Idioma:Inglês
Publicado em: 2020
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8258743/
https://ncbi.nlm.nih.gov/pubmed/33216085
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0cp04207b
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