Editors' ChoiceTheoretical Chemistry

A checkup on density functional theory

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Science  09 Jun 2017:
Vol. 356, Issue 6342, pp. 1041-1042
DOI: 10.1126/science.356.6342.1041-g

Density functional theory has extended the reach of computational chemistry to a large range of compounds that were previously intractable to simulation. However, a recent study on a test set of neutral and charged atoms suggested that new functionals have lately been targeting more accurate energy calculations at the expense of the electron densities. Brorsen et al. extended this comparison to a set of 14 diatomic molecules of clearer relevance to ambient reaction chemistry. They found once again that improved energy calculations did not always correlate with density improvements, although the weakest-performing class of functionals in the atomic study fared considerably better with molecules.

J. Phys. Chem. Lett. 8, 2076 (2017).

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