3 years ago

A stochastic thermopotentiostat for molecular dynamics. (arXiv:2003.08156v1 [cond-mat.mtrl-sci])

F. Deißenbeck, C. Freysoldt, M. Todorova, J. Neugebauer, S. Wippermann
We derive a stochastic approach to sample the canonical ensemble at constant temperature and applied electric potential. Our proposed thermopotentiostat is the electrical analog to the Langevin thermostat. It is free of simulation artefacts, avoiding any spurious energy transfer between kinetic and electric degrees of freedom. Our approach can be straightforwardly applied in the context of \emph{ab initio} molecular dynamics calculations. Using thermopotentiostat molecular dynamics simulations, we explore the interfacial dielectric properties of nano-confined water.

Publisher URL: http://arxiv.org/abs/2003.08156

DOI: arXiv:2003.08156v1

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