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An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems
preprintsubmitted on 16.05.2020, 14:25 and posted on 18.05.2020, 12:44 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.
Computational method of localized electronic excited states in complex systems
National Natural Science Foundation of ChinaFind out more...