Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics

Abstract

We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio 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.