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Science 25 October 2002:
Vol. 298. no. 5594, pp. 759 - 760
DOI: 10.1126/science.1077710
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Perspectives

DENSITY FUNCTIONAL THEORY:
In Pursuit of the "Divine" Functional

Ann E. Mattsson

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.

The author is at Sandia National Laboratories, Albuquerque, NM 87185, USA. E-mail: aematts{at}sandia.gov

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THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
The Global Carbon Cycle: A Test of Our Knowledge of Earth as a System.
P. Falkowski, R. J. Scholes, E. Boyle, J. Canadell, D. Canfield, J. Elser, N. Gruber, K. Hibbard, P. Högberg, S. Linder, et al. (2000)
Science 290, 291-296
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Science. ISSN 0036-8075 (print), 1095-9203 (online)