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

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posted on 06.12.2019 by 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)