The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations. Issue 18 (27th June 2020)

• Record Type: Journal Article
• Authors: Morgante, Pierpaolo; Peverati, Roberto
• Is Part Of: International journal of quantum chemistry. Volume 120:Issue 18(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-06-27
• Subjects: density functional theory -- DFT -- tutorial -- review -- quantum chemistry; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26332
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: Density functional theory (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 experiences 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. Abstract : 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 nonexperts 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.