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The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
Author(s) -
Morgante Pierpaolo,
Peverati Roberto
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26332
Subject(s) - computer science , set (abstract data type) , simple (philosophy) , density functional theory , foundation (evidence) , field (mathematics) , grid , basis (linear algebra) , selection (genetic algorithm) , management science , data science , epistemology , artificial intelligence , computational chemistry , mathematics , chemistry , engineering , philosophy , programming language , geometry , archaeology , pure mathematics , history
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.