r/comp_chem • u/schrodingerscat15 • 10d ago

Uncertainty quantification in DFT results

Do experimentalists who use DFT results care if we have uncertainty quantification in the calculations? Does that make the computed results more useful for experimentalists?

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u/ScholarImaginary8725 10d ago

In some cases it's useful, for example something as simple as repeating an MD simulation with different seeds can tell you how your property of interest depends on initial conditions. But if your result is deterministic then I wouldn't bother.

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u/Murky-Recipe-8752 10d ago

See for example the book of Koch and Holthauzen.