We discuss how to include our recently proposed thermopotentiostat technique [Phys. Rev. Lett. 126, 136803 (2021)] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVT{\Phi} ensemble at constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles.
@article{arxiv.2209.04363,
title = {Dielectric properties of nanoconfined water from ab initio thermopotentiostat molecular dynamics},
author = {F. Deißenbeck and S. Wippermann},
journal= {arXiv preprint arXiv:2209.04363},
year = {2022}
}