We will review the different pieces of information encoded in semilocal functionals. This information is usually looked at from the functional point of view, the exchange density or the enhancement factor are dissected in terms of the reduced density gradient. But what parts of the molecule do they correspond to? We will look at these quantities in real space. Try to understand the electronic structure information they encode, an insight very much used in the Quantum Chemical Topology (QCT). By merging these two worlds, we will show new insight into typical DFT errors such as franctional charges or non-covalent interactions. For instance, QCT can also be used to predict a judicious choice of semilocal functionals. Such is the case of isodesmic reactions. Delocalization in real space can be used to asses the delocalization error brought about by various functionals in hydrogen chains. (Hopefully) We will show how this information can be used to understand bandgap errors and predict error bars.

From chemical information in semilocal functionals to correcting a functional

255th National Meeting (2018)

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