On the Use of Normalized Metrics for Density Sensitivity Analysis in DFT

In the past years, there has been a discussion about how the errors in density functional theory might be related to errors in the self-consistent densities obtained from different density functional approximations. This, in turn, brings up the discussion about the different ways in which we can measure such errors and develop metrics that assess the sensitivity of calculated energies to changes in the density. It is important to realize that there cannot be a unique metric in order to look at this density sensitivity, simultaneously needing size-extensive and size-intensive metrics. In this study, we report two metrics that are widely applicable to any density functional approximation. We also show how they can be used to classify different chemical systems of interest with respect to their sensitivity to small variations in the density.

Publication year:2021

BOF-keylabel:yes

IOF-keylabel:yes

BOF-publication weight:1

CSS-citation score:1

Authors from:Higher Education

Accessibility:Open