A smooth particle mesh Ewald method

  title={A smooth particle mesh Ewald method},
  author={Ulrich Essmann and Lalith E. Perera and Max L. Berkowitz and Thomas A. Darden and Hsing-Chou Lee and Lee G. Pedersen},
  journal={Journal of Chemical Physics},
The previously developed particle mesh Ewald method is reformulated in terms of efficient B‐spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1. Furthermore, efficient calculation of the virial tensor follows. Use of B‐splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved… 

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