Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

@article{Yao2016KineticEO,
  title={Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.},
  author={Kun Yao and John A Parkhill},
  journal={Journal of chemical theory and computation},
  year={2016},
  volume={12 3},
  pages={
          1139-47
        }
}
We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in… 
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