Constant potential simulations on a mesh

Molecular dynamics simulations in a constant potential ensemble are an increasingly important tool to investigate charging mechanisms next-generation energy storage devices. We present highly efficient approach compute electrostatic interactions employing method (CPM) by introducing particle–particle particle–mesh solver specifically designed for treating long-range CPM. Moreover, we evidence that dipole correction term—commonly used with slab-like geometry—must be caution if it is also within It demonstrated artifacts arising from the usage of term can circumvented enforcing charge neutrality condition evaluation electrode charges at given external potential.