2 papers
cond-mat.mtrl-sci2021
Clifford Boundary Conditions for Periodic Systems: the Madelung Constant of Cubic Crystals in 1, 2 and 3 Dimensions
Nicolas Tavernier, Gian Luigi Bendazzoli, Véronique Brumas +2
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…
physics.comp-ph2020
Clifford boundary conditions: a simple direct-sum evaluation of Madelung constants
Nicolas Tavernier, Gian Luigi Bendazzoli, Véronique Brumas +2
We propose a simple direct-sum method for the efficient evaluation of lattice sums in periodic solids. It consists of two main principles: i) the creation of a supercell that has t…