Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions

@article{Tavernier2021CliffordBC,
  title={Clifford boundary conditions for periodic systems: the Madelung constant of cubic crystals in 1, 2 and 3 dimensions},
  author={Nicolas Tavernier and Gian Luigi Bendazzoli and V{\'e}ronique Brumas and Stefano Evangelisti and J. Arjan Berger},
  journal={Theoretical Chemistry Accounts},
  year={2021},
  volume={140}
}
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 (Tavernier et al in J Phys Chem Lett 17:7090, 2000). 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… Expand
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