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Computational Materials

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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 hyperparameters. The parameters which go to zero have been plotted with a smaller symbol to highlight the sparsity of the model.(Bottom) Enhancement factor as a functi...

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 materials with certain properties that may not be found in known material systems. Alloys, combinations of two or more elements in a regular lattice, attractive...

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