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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |