5 papers
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…
The localization spread and polarizability of rings and periodic chains
Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti +1
The localization spread gives a criterion to decide between metallic versus insulating behaviour of a material. It is defined as the second moment cumulant of the many-body positio…
Accurate ground-state energies of Wigner crystals from a simple real-space approach
Estefania Alves, Gian Luigi Bendazzoli, Stefano Evangelisti +1
We propose a simple and efficient real-space approach for the calculation of the ground-state energies of Wigner crystals in 1, 2, and 3 dimensions. To be precise, we calculate the…
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…
A simple position operator for periodic systems
Emilia Aragao Valença, Diego Moreno, Stefano Battaglia +5
We present a position operator that is compatible with periodic boundary conditions (PBC). It is a one-body operator that can be applied in calculations of correlated materials by…