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Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations
In this work, we implemented an approximate algorithm for calculating nonadiabatic coupling matrix elements (NACMEs) of a polyatomic system with ab initio methods and machine learning (ML) models. Utilizing this algorithm, one can calculate NACMEs using only the information of potential energy surfa...
Autores principales: | Chen, Wen-Kai, Wang, Sheng-Rui, Liu, Xiang-Yang, Fang, Wei-Hai, Cui, Ganglong |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10223463/ https://www.ncbi.nlm.nih.gov/pubmed/37241962 http://dx.doi.org/10.3390/molecules28104222 |
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