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Density functional theory

Fixing Jacob's ladder

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Density functional theory calculations can be carried out with different levels of accuracy, forming a hierarchy that is often represented by the rungs of a ladder. Now a new method has been developed that significantly improves the accuracy of the 'third rung' when calculating the properties of diversely bonded systems.

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Figure 1: The hierarchy of DFT approximations represented by Jacob's ladder.

© CHRISTINA REICHL PHOTOGRAPHY/GETTY

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  1. Roberto Car is in the Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA,

    Roberto Car

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  1. Roberto Car
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Correspondence to Roberto Car.

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Car, R. Fixing Jacob's ladder. Nature Chem 8, 820–821 (2016). https://doi.org/10.1038/nchem.2605

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