Raman spectrum and polarizability of liquid water from deep neural networks.

@article{Sommers2020RamanSA,
  title={Raman spectrum and polarizability of liquid water from deep neural networks.},
  author={Grace M. Sommers and Marcos F Calegari Andrade and Linfeng Zhang and Han Wang and Roberto Car},
  journal={Physical chemistry chemical physics : PCCP},
  year={2020}
}
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a relatively small number of molecular configurations is sufficient to predict the polarizability of arbitrary liquid configurations in close agreement with ab initio density functional theory calculations. In combination with a neural network representation of the… 

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