An optimized Ewald method for long-ranged potentials (Q1339942)

The authors discuss a modified Ewald method for computing the potential and its gradient for systems with long-ranged interactions and periodic boundary conditions. These include solids of the face-centered cubic (fcc), body-centered cubic (bcc), and simple cubic (sc) lattice types. In this method, the expansion for the interaction energy is written in the form of two sums, one in direct space and the other in reciprocal space. One of the derivations of the paper is the optimal division between these two which is done by minimizing the squared deviation of the approximate representation of the exact form. The Ewald formula is written in terms of a function \(f(r)\) and Fourier coefficients \(a_G\). The former is expanded in Chebyshev polynomials \(T_i\) to degree \(M\). The coefficients of the expansion are solved for from an overdetermined linear system resulting from writing the reciprocal sum contribution in terms of shells of reciprocal space lattice vectors and from the orthogonality of the Fourier terms. Usefully, tables are given of formulae for calculating the reciprocal space summation for lattices of the fcc, bcc, and sc types.