Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics

[Image: see text] With the view of achieving a better performance in task assignment and load-balancing, a top-level designed forecasting system for predicting computational times of density-functional theory (DFT)/time-dependent DFT (TDDFT) calculations is presented. The computational time is assum...

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Detalles Bibliográficos
Autores principales: Ma, Shuo, Ma, Yingjin, Zhang, Baohua, Tian, Yingqi, Jin, Zhong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7841786/
https://www.ncbi.nlm.nih.gov/pubmed/33521440
http://dx.doi.org/10.1021/acsomega.0c04981

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7841786/
https://www.ncbi.nlm.nih.gov/pubmed/33521440
http://dx.doi.org/10.1021/acsomega.0c04981

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