Replicate or alternate? Isotropic boundary conditions and implications for Ewald summation
Periodic boundary conditions (PBC) are well suited to describe repetitive structures in space, yet flawed for isotropic setups in which it is commonly used. We present an approach based on exploiting the congruency of a unit cell which combines the periodic nature of PBC with isotropy of an alternating cell. By applying these isotropic periodic boundary conditions (IPBC) to the standard Ewald summ