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CSE Laboratory 372 Fitzpatrick Hall, Notre Dame, IN 46556, USA

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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.

Introduction

New technological advances require...

March 14, 2017

Stayed tuned as we will update more about our current research in the coming weeks.

March 14, 2017

Intro to DGP and everything...

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Our new website is launched today.

March 14, 2017

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