A set of routines for efficient and accurate computation of lattice sums of1rn-potentials

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Abstract

Subroutines are supplied which allow for the computation of lattice sums and their Fourier transforms including first and second derivatives for potentials of the form 1rn for arbitrary integer n and arbitrary lattices. All summation limits and parameters are automatically determined according to the desired accuracy. By using a generalized Ewald-type summation scheme arbitrary accuracy may be achieved with a limited number of summation terms down to exponents n=1. The routines were developed for the use within a lattice dynamics program for Van de Waals crystals of multipolar of charged molecules or ions.

References (6)

  • B.R.A. Nijboer et al.

    Physica

    (1957)
  • P.P. Ewald

    Ann. Phys. (Leipzig)

    (1921)
  • D.E. Williams

    Acta Crystallogr. A

    (1971)
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