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A Method for Accurately Predicting Solvation Structure

revised on 10.06.2020, 05:05 and posted on 11.06.2020, 07:34 by Timothy Duignan, Gregory K. Schenter, Christopher J. Mundy, Xiu Song Zhao

Accurately predicting the molecular structure of solutions is a fundamental scientific challenge. Using quantum mechanical density functional theory (DFT) to make these predictions is hindered by significant variation depending on which DFT functional is used. Here, we present a simple metric that can determine the reliability of a DFT functional for predicting solvation structure. We then show that including a simple interaction term to correct this metric leads to quantitative agreement with experimental measurements of liquid structure. We demonstrate the utility of this method by using it to accurately describe the hydration structure around the Na+ and K+ ions as well as the structural properties of pure water with a computationally cheap functional.


Australian Research Council FL170100101


Email Address of Submitting Author


The University of Queensland



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest


Read the published paper

in Journal of Chemical Theory and Computation