# 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…

## 81 Citations

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