Achieving vibrational energies of diatomic systems with high quality by machine learning improved DFT method

When using ab initio methods to obtain high-quality quantum behavior of molecules, it often involves a lot of trial-and-error work in algorithm design and parameter selection, which requires enormous time and computational resource costs. In the study of vibrational energies of diatomic molecules, w...

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Detalles Bibliográficos
Autores principales: Yang, Zhangzhang, Wan, Zhitao, Liu, Li, Fu, Jia, Fan, Qunchao, Xie, Feng, Zhang, Yi, Ma, Jie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753899/
https://www.ncbi.nlm.nih.gov/pubmed/36545113
http://dx.doi.org/10.1039/d2ra07613f

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753899/
https://www.ncbi.nlm.nih.gov/pubmed/36545113
http://dx.doi.org/10.1039/d2ra07613f

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