%0 journal article
%@ 0021-9606
%A Ahrens-Iwers, L.,Meißner, R.

%D 2021
%J The Journal of Chemical Physics
%N 10
%P 104104 
%R doi:10.1063/5.0063381
%T Constant potential simulations on a mesh
%U https://doi.org/10.1063/5.0063381
10 
%X Molecular dynamics simulations in a constant potential ensemble are an increasingly important tool to investigate charging mechanisms in next-generation energy storage devices. We present a highly efficient approach to compute electrostatic interactions in simulations employing a constant potential method (CPM) by introducing a particle–particle particle–mesh solver specifically designed for treating long-range interactions in a CPM. Moreover, we present evidence that a dipole correction term—commonly used in simulations with a slab-like geometry—must be used with caution if it is also to be used within a CPM. It is demonstrated that artifacts arising from the usage of the dipole correction term can be circumvented by enforcing a charge neutrality condition in the evaluation of the electrode charges at a given external potential.