Uncertainty Quantification for Density Functional Theory Calculations
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 function of the reduced density gradient (left) and kin
Uncertainty Quantification and Propagation for Alloys using the Cluster Expansion
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 in this respect due to the ability to tune their
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Deep Gaussian Process Post #1
Intro to DGP and everything...
