most citedExtending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms

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physics.comp-ph2020★ 36 cited

Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning

Weile Jia, Han Wang, Mohan Chen +5

For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD application…

physics.comp-ph2020

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

Denghui Lu, Han Wang, Mohan Chen +6

We present the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab initio data, can drive extremely large-scale molecular dynamics (MD) simulation…