Dielectric properties of nanoconfined water from ab initio thermopotentiostat molecular dynamics

F. Deißenbeck; S. Wippermann

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arXiv · 2209.04363

Dielectric properties of nanoconfined water from ab initio thermopotentiostat molecular dynamics

F. Deißenbeck·S. Wippermann

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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.

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F. Deißenbeck, S. Wippermann. 2022-09-09. Dielectric properties of nanoconfined water from ab initio thermopotentiostat molecular dynamics. https://arxiv.org/abs/2209.04363

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