2021/07/09 by Nicolas Tavernier, Gian Luigi Bendazzoli, Tavernier, Nicolas +7 · 2 citations
Chemistry · Materials Science · Mathematics · #Advanced Physical and Chemical Molecular Interactions #Algebraic and Geometric Analysis #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quasicrystal Structures and Properties
paper · doi:10.48550/arxiv.2107.04686
openalex publication_date 2021/07/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this work we demonstrate the robustness of a real-space approach for the treatment of infinite systems described with periodic boundary conditions that we have recently proposed [J. Phys. Chem. Lett. 17, 7090]. In our approach we extract a fragment, i.e., a supercell, out of the infinite system, and then modifying its topology into the that of a Clifford torus which is a flat, finite and border-less manifold. We then renormalize the distance between two points by defining it as the Euclidean distance in the embedding space of the Clifford torus. With our method we have been able to calculate the reference results available in the literature with a remarkable accuracy, and at a very low computational effort. In this work we show that our approach is robust with respect to the shape of the supercell. In particular, we show that the Madelung constants converge to the same values but that the convergence properties are different. Our approach scales linearly with the number of atoms. The calculation of Madelung constants only takes a few seconds on a laptop computer for a relative precision of about 10-6.