Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics

@article{Zhang2018DeepPM,
  title={Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics},
  author={Linfeng Zhang and Jiequn Han and Han Wang and Roberto Car and E Weinan},
  journal={Physical review letters},
  year={2018},
  volume={120 14},
  pages={
          143001
        }
}
We introduce a scheme for molecular simulations, the deep potential molecular dynamics (DPMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data. The neural network model preserves all the natural symmetries in the problem. It is first-principles based in the sense that there are no ad hoc components aside from the network model. We show that the proposed scheme provides an efficient and accurate… 

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