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• W2085367615 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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011" @default.
• W2085367615 created "2016-06-24" @default.
• W2085367615 creator A5031678423 @default.
• W2085367615 date "2011-02-01" @default.
• W2085367615 modified "2023-10-17" @default.
• W2085367615 title "Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory" @default.
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• W2085367615 doi "https://doi.org/10.1002/jcc.21724" @default.
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