Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons.

  title={Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons.},
  author={Albert P. Bart{\'o}k and Mike C. Payne and Risi Kondor and G{\'a}bor Cs{\'a}nyi},
  journal={Physical review letters},
  volume={104 13},
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations. The models do not have a fixed functional form and hence are capable of modeling complex potential energy landscapes. They are systematically improvable with more data. We apply the method to bulk crystals, and test it by calculating properties at high temperatures. Using the interatomic… 

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