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DENSITY FUNCTIONAL THEORY

In pursuit of universality

Finding the best approximation to the exact functional of electron density is the central challenge of density functional theory (DFT). In 2005, Zhao, Schultz and Truhlar paved the way to the development of approximate DFT functionals that can offer universally accurate treatment of different chemical systems and properties.

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Fig. 1: Components of the electronic energy in density functional theory.

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Correspondence to Katarzyna Pernal.

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Pernal, K., Hapka, M. In pursuit of universality. Nat Rev Chem 5, 520–521 (2021). https://doi.org/10.1038/s41570-021-00297-y

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