Work

The Finite Coulomb Lattice Sum: A Resolution of Conditional Convergence through Exact Shape and Size

Year: 2026

Type: article

Abstract: This work examines conditionally convergent Coulomb lattice sums under periodic boundary conditions. The recently developed finite lattice sum cleanly decomposes the series into three distinct components: a periodic bulk term ν pbc, a shape-dependent nonperiodic boundary term ν b, and a finite-size correction term ν corr . This rigorous formulation explicitly parametrizes the geometry of a finite lattice by its exact shape and size and takes an effective pairwise form. We analyze it in detail and compare it with various derivations of lattice sums in the literature. Perspectives on future applications are discussed, including analytical developments for arbitrarily shaped crystals and numerical mesh-type algorithms for condensed matter simulations.

Source: The Journal of Physical Chemistry Letters

DOI: 10.1021/acs.jpclett.6c01587

Authors: Yang He, Zhonghan Hu

Institution: Shandong University

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, Jilin University

Awards: 水溶液与界面水体系的统计力学理论研究, G681349502