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Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory
Author(s) -
Hanke Felix
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21724
Subject(s) - density functional theory , sensitivity (control systems) , dispersion (optics) , transferability , a priori and a posteriori , statistical physics , error bar , mathematics , physics , computational physics , quantum mechanics , statistics , philosophy , logit , epistemology , electronic engineering , engineering
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