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Pierpaolo Morgante
Pierpaolo Morgante
Graduate Student
Joined Apr 2020 · Melbourne, FL

Public Documents 1
The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Fu...
Pierpaolo Morgante
Roberto Peverati

Pierpaolo Morgante

and 1 more

April 06, 2020
Density functional theory, or DFT, has become ubiquitous for chemical applications in research and in education. The exact functional at the foundation of DFT is unfortunately unknown, and issues arise when choosing an approximation for a specific application. With this tutorial review, we tackle the selection problem and many related ones, such as the choices of a basis set and of an integration grid, that are often overlooked by occasional practitioners and by more experienced users as well. We offer a practical approach in the form of a commented notebook containing 12 experiments that can be run on a simple computer in just a few hours. We propose this review as a primary source for those who are willing to include DFT in their everyday research or teaching activities in a way that reflects the research advances of the field in the last couple of decades
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