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Ewald-type formulas for Gaussian-basis Bloch states in one-dimensionally periodic systems
Joseph G Fripiat1, Joseph Delhalle, Isabelle Flamant
1Unité de Chimie Physique Théorique et Structurale, FUNDP-University of Namur, Rue de Bruxelles, 61, B-5000 Namur, Belgium. joseph.fripiat@fundp.ac.be
Abstract:
Expressions for integrals involving general Gaussian (s, p, d, [ellipsis (horizontal)]) basis Bloch functions are presented. 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.
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