Atom-centered symmetry functions for constructing high-dimensional neural network potentials.

  title={Atom-centered symmetry functions for constructing high-dimensional neural network potentials.},
  author={J{\"o}rg Behler},
  journal={The Journal of chemical physics},
  volume={134 7},
  • J. Behler
  • Published 16 February 2011
  • Computer Science
  • The Journal of chemical physics
Neural networks offer an unbiased and numerically very accurate approach to represent high-dimensional ab initio potential-energy surfaces. Once constructed, neural network potentials can provide the energies and forces many orders of magnitude faster than electronic structure calculations, and thus enable molecular dynamics simulations of large systems. However, Cartesian coordinates are not a good choice to represent the atomic positions, and a transformation to symmetry functions is required… 
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