The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations

2020/06/27 by Pierpaolo Morgante, Roberto Peverati · 126 citations
Chemistry · Computer Science · Engineering · Mathematics · #Artificial intelligence #Basis (linear algebra) #Chemistry #Computational Drug Discovery Methods #Computational chemistry #Computer science #Data science #Density functional theory #Engineering #Epistemology #Field (mathematics) #Foundation (evidence) #Grid #Management science #Mathematics #Molecular spectroscopy and chirality #Philosophy #Programming language #Selection (genetic algorithm) #Set (abstract data type) #Simple (philosophy) #Various Chemistry Research Topics

paper · pdf · doi:10.1002/qua.26332

published in International Journal of Quantum Chemistry 120(18) (Wiley)

openalex publication_date 2020/06/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/25

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.

Citations

• Fourteen easy lessons in density functional theory
• Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
• Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
• ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
• A generally applicable atomic-charge dependent London dispersion correction

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