In Pursuit of the "Divine" Functional

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Science  25 Oct 2002:
Vol. 298, Issue 5594, pp. 759-760
DOI: 10.1126/science.1077710

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Density functional theory (DFT) has become an invaluable tool for calculating the properties of chemical and physical systems such as metallic catalysts. In her Perspective, Mattsson charts the history of the field and reports from a recent workshop aimed at improving the so-called "exchange-correlation" functionals used in these calculations. She concludes that at least a factor of 10 improvement in calculated energy differences can be expected from DFT. It remains unknown, however, which strategy will be most successful in reaching this goal.