@misc{ahrensiwers_constant_potential_2021, 
author={Ahrens-Iwers, L.,Meißner, R.},
title={Constant potential simulations on a mesh},
year={2021},
howpublished = {journal article},
doi = {https://doi.org/10.1063/5.0063381},
abstract = {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.},
note = {Online available at: \url{https://doi.org/10.1063/5.0063381} (DOI). Ahrens-Iwers, L.; Meißner, R.: Constant potential simulations on a mesh. The Journal of Chemical Physics. 2021. vol. 155, no. 10, 104104. DOI: 10.1063/5.0063381}}