Zhonghan Hu

Analytic BoundaryTerms for Arbitrary Crystal Geometriesand Direct-Sum Evaluation of Madelung Constants in Triclinic Lattices

Abstract The direct-sum evaluation of Madelung constants is complicated by the conditional convergence of lattice sums, which gives rise to a shape-dependent boundary term. In this work, we present, for the first time, a closed-form analytic expression for this boundary term that...