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How certain are we of the accuracy of DFT simulations? In this project we try to provide an answer through a framework to quantify the uncertainty in DFT XC functional.

Figure 1 (Top) Magnitude of the coefficients obtained using a RVM for the determination of the hyperp...

What confidence can we have in alloy property calculations when we use surrogate models? In this project, we develop a Bayesian UQ framework to quantify and propagate the uncertainty when using the Cluster Expansion model.


New technological advances require...

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March 14, 2017

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