Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics

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 NVT phi ensemble at a constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles.

Automated summary

We discuss the incorporation of our recently proposed thermopotentiostat technique into existing ab initio molecular dynamics (AIMD) packages. By using thermopotentiostat AIMD simulations in the canonical NVT phi ensemble at a constant electrode potential, we calculate the polarization bound charge and dielectric response of interfacial water from first principles.