Dielectric Properties of Nanoconfined Water from <i>Ab Initio</i> Thermopotentiostat Molecular Dynamics

We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. <i>Phys. Rev. Lett.</i> 2021, 126, 136803] into any existing <i>ab initio</i> molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles.