Related Experiment Video
Updated: Jun 4, 2026

Adapting Taylor Dispersion to Measure the Dispersion Coefficient of Electrolyte Solutions via an Accessible Microfluidic Setup
Published on: October 7, 2025
Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory
1Surface Science Research Centre, University of Liverpool, Liverpool, United Kingdom. hanke@liverpool.ac.uk
Abstract:
The precision of binding energies and distances computed with dispersion-corrected density functional theory (DFT-D) is investigated by propagation of uncertainties, yielding relative uncertainties of several percent. Sensitivity analysis is used to calculate the geometry-dependent relative importance of each input parameter for the dispersion correction. While DFT-Ds are exact at asymptotically large distances, their damping functions are shown to play a significant role in binding geometries. This is demonstrated in detail for the interlayer binding of graphite. The techniques presented allow practitioners to quickly compute error bars and to get an a posteriori estimate about the transferability of their results. They can also aid the development of future dispersion corrections.
Related Concept Videos
Propagation of Uncertainty from Systematic Error
Uncertainty: Overview
Contaminants and Errors
Another key consideration is determining the appropriate number of samples required to...
Propagation of Uncertainty from Random Error
Debye–Huckel–Onsager Conductance Equation
Van der Waals Interactions

