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.