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Testing Alternative Dispersion Corrections for a Bayesian Functional
Elisabeth's paper on alternative dispersion corrections for the BEEF functional just came out in JCP. We found that atom-pairwise and many-body dispersion corrections can be an equal or better replacement to the original non-local vdW-DF2 used with BEEF. This broadens the applicability of this important quantum chemical method for catalysis and surface science. Furthermore, the Bayesian error estimates it provides are essential for propagating uncertainties through multiscale simulations.