ELECTRODE: implementation of the constant potential method

Classical molecular dynamics simulations with the constant potential method (CPM) are an increasingly important tool for models with metallic electrodes at an electrostatic potential. In the CPM charges of individual electrode atoms are set to meet the applied potential. Especially charging mechanisms in next-generation energy storage devices have been studied with the CPM [1, 2].

As an implementation of the CPM, the ELECTRODE package for LAMMPS is presented [3]. This package features a particle-mesh solver to greatly reduce computation times of the long-range Coulomb interactions [4]. Further, dipole corrections which are required for systems with slab or wire geometries are included. In addition to the CPM, the code features a thermo-potentiostat [5] and a constant charge method which distributes the charges within each electrode. Electrodes made of non-ideal metals can be included using a Thomas-Fermi model [6].

[1] G. Jeanmairet, B. Rotenberg, M. Salanne, Chem. Rev. 122, 10860 (2022) [2] J. Seebeck, C. Merlet, R. Meißner, Phys. Rev. Lett. 127, 38 (2022) [3] L. Ahrens-Iwers et al., J. Chem. Phys. 157, 084801 (2022) [4] L. Ahrens-Iwers, R. Meißner, J. Chem. Phys. 155, 104104 (2021) [5] F. Deißenbeck et al., Phys. Rev. Lett. 126, 136803 (2021) [6] L. Scalfi et al., J. Chem. Phys. 153, 174704 (2020)