A fast and simple method for calculating electrostatic potentials Original Research Article

A fast and simple method for calculating the electrostatic potential of an electrically neutral lattice of point charges has been developed. It is applicable to orthogonal and non-orthogonal unit cells with the rate of convergence independent of the degree of non-orthogonality. Results from the method has been compared to values obtained from the Ewald method with good agreement obtained for a number of structures including ZnS, CsCl, NaCl, CaF2, Rutile and a general triclinic lattice.