Efficient implementation of a van der Waals density functional: application to double-wall carbon nanotubes.

@article{RomnPrez2009EfficientIO,
  title={Efficient implementation of a van der Waals density functional: application to double-wall carbon nanotubes.},
  author={Guillermo Rom{\'a}n-P{\'e}rez and Jos{\'e} M. Soler},
  journal={Physical review letters},
  year={2009},
  volume={103 9},
  pages={
          096102
        }
}
  • Guillermo Román-Pérez, José M. Soler
  • Published in Physical review letters 2009
  • Medicine, Physics
  • We present an efficient implementation of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spatial integral. We factorize the integration kernel and use fast Fourier transforms to evaluate the self-consistent potential, total energy, and atomic forces, in O(NlogN) operations. The resulting overhead, for medium and large systems, is a small fraction of the total computational cost, representing a… CONTINUE READING

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