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Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory

✍ Scribed by Felix Hanke

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
326 KB
Volume
32
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

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