Infinite Boundary Terms and Pairwise Interactions: A Unified Framework for Periodic Coulomb Systems

2025/04/08 by Zhao, Yihao, Zhonghan Hu, Hu, Zhonghan · 2 citations
Chemistry · Engineering · Earth and Planetary Sciences · #Advanced Physical and Chemical Molecular Interactions #Phase Equilibria and Thermodynamics #High-pressure geophysics and materials

paper · doi:10.48550/arxiv.2504.06023

Abstract

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 electrostatic energy and pressure for both neutral and non-neutral systems under the periodic boundary condition (PBC). For a periodic system consisting of N point charges (with charge q_j located at \mathbf r_j where j=1,2,⋯ N) and one charge distribution of density ρ(\mathbf r) within a primary cell of volume V, the derived electrostatic energy can be expressed as, \[ \mathcal U = ∑_i

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