Pseudoperiodic Spherical Boundary Conditions: Efficient And Isotropic 3D Particle Simulations Without Lattice Artifacts

TL;DR

This paper introduces a novel pseudoperiodic spherical boundary condition that eliminates lattice artifacts in 3D particle simulations, offering perfect isotropy and improved efficiency over traditional periodic boundary conditions.

Contribution

The paper presents a new spherical boundary condition that is perfectly isotropic and more computationally efficient than standard methods, reducing lattice artifacts in particle simulations.

Findings

SBC eliminates structural anisotropy in simulations.

SBC is more efficient than minimum image convention.

SBC provides high-fidelity isotropic matter simulations.

Abstract

Periodic Boundary Conditions (PBC) introduce well-known lattice artifacts. We present a novel Pseudoperiodic Spherical Boundary Condition (SBC) that is perfectly isotropic. Through detailed comparative simulations, we demonstrate that SBC eliminates the structural and dynamic anisotropy inherent to PBC. For the crowded systems where these artifacts are most prominent, our method is also computationally more efficient than standard Minimum Image Convention implementations. This establishes SBC as a powerful, high-fidelity alternative for simulating isotropic matter.