Dielectric properties of nanoconfined water from ab initio thermopotentiostat molecular dynamics

Abstract: 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.