A set of routines for efficient and accurate computation of lattice sums of 1rn -potentials

Published: 01-01-1991| Version 1 | DOI: 10.17632/9ct2jpkyc3.1
Michael Monkenbusch


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 1 r^nfor 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 develo... Title of program: FP Catalogue Id: ACBM_v1_0 Nature of problem Lattice sums over 1/r^n potentials and their FOURIER transforms and derivatives of them are needed for lattice (dynamical) calculations on molecular crystals. The convergence of a naive direct summation is bad for lower n. Versions of this program held in the CPC repository in Mendeley Data ACBM_v1_0; FP; 10.1016/0010-4655(91)90027-I This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)