Ahrens-Iwers, LudwigLudwigAhrens-IwersMeißner, RobertRobertMeißner2021-10-072021-10-072021-09-08Journal of Chemical Physics 155 (10): 104104 (2021-09-14)http://hdl.handle.net/11420/10444Molecular 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.en1089-7690202110American Institut of Physicshttps://creativecommons.org/licenses/by/4.0/TechnikIngenieurwissenschaftenJournal Article10.15480/882.380610.1063/5.006338110.15480/882.3806Journal Article