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

✍ Scribed by Michael Monkenbusch

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 825 KB
• Volume: 67
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(91)90027-i

✦ Synopsis

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 1/r" 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 der Waals crystals of multipolar or charged molecules or ions.