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GEBF-ML_MS_0516.pdf (1.56 MB)
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An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

preprint
submitted on 16.05.2020 and posted on 18.05.2020 by Zheng Cheng, Zhao Dongbo, Jing Ma, Wei Li, Shuhua Li
The paper describes a modification to the generalized energy-based fragmentation (GEBF) method that uses a machine fitted potential energy surface for the subsytems instead of ab initio calculation, in order to speed up the calculations. An on-the-fly active learning is used to construct vaious kind of subsystems force field automatically. Our method can bpyss over 99% of the QM calculations during the ab inito molecular dynamics.

Funding

21833002

21873046

21873045

Computational method of localized electronic excited states in complex systems

National Natural Science Foundation of China

Find out more...

2019M651773

History

Email Address of Submitting Author

2369561300@qq.com

Institution

nanjing university

Country

china

ORCID For Submitting Author

0000-0003-2737-606X

Declaration of Conflict of Interest

The authors declare no competing financial interest

Version Notes

Version 1 16.05.2020, 22.22

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