Ewald-type formulas for Gaussian-basis Bloch states in one-dimensionally periodic systems

摘要

Expressions for integrals involving general Gaussian (s, p, d, ...) basis Bloch functions arepresented. Applying the Poisson transformation and the Ewald-type partitioning scheme, all lattice sums appearing in these expressions lead to fast convergence in both direct and Fourier spaces.Numerical results produced for selected test cases show that a limited number of terms in the lattice sums are necessary to get convergence in the two spaces.