Ewald summation without tinfoil bc, but a finite dielectric constant of the surrounding medium


Normal Ewald summation corresponds to tinfoil boundary conditions, which is supported in LAMMPS. However, by adding a term to the electrostatic potential energy that is proportional to the square of the magnitude of the total dipole moment in the simulation cell, one can correct for this, such that the surrounding medium has a finite dielectric constant: U(eps) = U_ewald + f(eps) M², where U(eps) is the potential with a surrounding medium (going to infinity) with a dielectric constant eps, U_ewald is the potential energy you get with normal Ewald summation, M is the total dipole moment vector and f is some function of eps.

Is this implemented in LAMMPS or is there maybe an easy way to achieve that?


Stan can comment.