Crystal Coulomb Energies. IV. A Rapid-Convergence Algorithm for Quantum-Mechanical Crystal Binding Energies

Publisher Website
Google Scholar
Abstract
Crystal electronic binding energies can be obtained from single‐molecule wavefunctions by use of the tight‐binding approximation and zero overlap between unit cells. Ewald's method yields a rapidly converging algorithm for performing part of the calculation in direct space and part in reciprocal space, with the help of fast‐converging modified atomic wavefunctions. The reciprocal space part consists of summations of Silverstone's two‐center Fourier transforms.