title: Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory.
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.
authors.affiliation: Surface Science Research Centre, University of Liverpool, Liverpool, United Kingdom. hanke@liverpool.ac.uk
authors.forename: Felix
authors.initials: F
authors.lastname: Hanke