A closed-form analytic expression for the shape-dependent boundary term in Madelung lattice sums is derived for arbitrary triclinic crystal geometries, enabling accurate direct-sum evaluation of Madelung constants.
Simulation and under- standing of atomic and molecular quantum crystals,
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Analytic Boundary Terms for Arbitrary Crystal Geometries and Direct-Sum Evaluation of Madelung Constants in Triclinic Lattices
A closed-form analytic expression for the shape-dependent boundary term in Madelung lattice sums is derived for arbitrary triclinic crystal geometries, enabling accurate direct-sum evaluation of Madelung constants.