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...

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Detalles Bibliográficos
Autores principales: Chen, Wen-Kai, Wang, Sheng-Rui, Liu, Xiang-Yang, Fang, Wei-Hai, Cui, Ganglong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
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

Internet

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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