4 papers
Analytic Boundary Terms for Arbitrary Crystal Geometries and Direct-Sum Evaluation of Madelung Constants in Triclinic Lattices
Yang He, Zhonghan Hu
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…
The Finite Coulomb Lattice Sum: A Resolution of Conditional Convergence through Exact Shape and Size
Yang He, Zhonghan Hu
This work examines conditionally convergent Coulomb lattice sums under periodic boundary conditions. The recently developed finite lattice sum cleanly decomposes the series into th…
The Madelung Problem of Finite Crystals
Yihao Zhao, Yang He, Zhonghan Hu
The Coulomb potential at an interior ion in a finite crystal of size is given by a linear superposition of contributions from displacement vectors to its…
Infinite Boundary Terms and Pairwise Interactions: A Unified Framework for Periodic Coulomb Systems
Yihao Zhao, Zhonghan Hu
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving elect…