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Journal Articles Proceedings of the National Academy of Sciences of the United States of America Year : 2022

Connection between water’s dynamical and structural properties: Insights from ab initio simulations

Abstract

Significance First-principles calculations, which explicitly account for the electronic structure of matter, can shed light on the molecular structure and dynamics of water in its supercooled state. In this work, we use density functional theory, which relies on a functional to describe electronic exchange and correlations, to evaluate which functional best describes the temperature evolution of bulk water transport coefficients. We also assess the validity of the Stokes–Einstein relation for all the functionals in the temperature range studied, and explore the link between structure and dynamics. Based on these results, we show how transport coefficients can be computed from structural descriptors, which require shorter simulation times to converge, and we point toward strategies to develop better functionals.
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hal-04520341 , version 1 (25-03-2024)

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Cecilia Herrero, Michela Pauletti, Gabriele Tocci, Marcella Iannuzzi, Laurent Joly. Connection between water’s dynamical and structural properties: Insights from ab initio simulations. Proceedings of the National Academy of Sciences of the United States of America, 2022, 119 (21), pp.e2121641119. ⟨10.1073/pnas.2121641119⟩. ⟨hal-04520341⟩
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