Pierpaolo Morgante and Roberto Peverati
The Devil in the Details: A Tutorial Review on Some Undervalued Aspects
of Density Functional Theory Calculations
Text to accompany the graphical abstract (different than abstract
for main text) : Max 75 words.
Density functional theory calculations have become ubiquitous in every
area of chemistry. This tutorial review focuses on different issues that
arise from the choice of the method, or from technical details that are
too often overlooked. It is mainly intended for non-experts in the field
or for occasional practitioners, but it can be a good first approach for
students wanting to start their own adventures in the “zoo” of
exchange-correlation functional approximations.