Real-space pairwise electrostatic summation in a uniform neutralizing background12 Mar 2018
Evaluating the total energy of an extended distribution of point charges, which interact through the Coulomb potential, is central to the study of condensed matter. With near ubiquity, the sum- mation required is carried out using Ewald’s method, which splits the problem into two separately convergent sums; one in real space and the other in reciprocal space. Density functional based electronic structure methods require the evaluation of the ion-ion repulsive energy, neutralised by a uniform background charge. Here a purely real-space approach is described. It is straightforward to implement, computationally efficient and offers linear scaling. When applied to the evaluation of the electrostatic energy of neutral ionic crystals, it is shown to be closely related to Wolf’s method.