CALCULATION OF COULOMB INTERACTIONS IN 2-DIMENSIONALLY PERIODIC-SYSTEMS

A generalized implementation is presented of the Lekner method (Lekner , J., 1991, Physica A, 176, 485) of calculating Coulomb interactions i n two-dimensionally periodic systems. The generalized scheme eliminate s the restriction on the shape of the primary cell, so it is now appli cable to systems with non-rectangular shape. The generalized scheme re tains the simplicity of the original method so it is easy to incorpora te it into molecular dynamics and Monte Carlo codes. Comparisons are m ade with two other methods for calculating long range interactions in two-dimensionally periodic systems which are based on a Ewald type app roach (Heyes, D. M., Barber, M., and Clarke, J. H. R., 1977, J. chem. Sec. Faraday Trans ii, 73, 1485; Hautman, J., and Klein, M. L., 1992, Molec. Phys., 75, 379). The results show that the generalized Lekner m ethod is superior in terms of accuracy, and that the speed of the new implementation is comparable with the method devised by Hautman and Kl ein.