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Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics

[Image: see text] We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett.2021, 126, 13680333861101] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a c...

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Detalles Bibliográficos
Autores principales:	Deißenbeck, Florian, Wippermann, Stefan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933428/ https://www.ncbi.nlm.nih.gov/pubmed/36705611 http://dx.doi.org/10.1021/acs.jctc.2c00959

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