Volume 86 Issue 26 | pp. 34-37
Issue Date: June 30, 2008

Battle Of The 'Functionals'

New tools fix many problems with density functional theory, but which one is best?
Department: Science & Technology

FOR CHEMISTS, the quick and simple density functional theory (DFT), which readily generates electron structure predictions for ground-state atoms or molecules, seemed to be one of the best computational deals around.

DFT predicts electronic properties of atoms or molecules from the densities of their electron clouds, rather than from the solution of the Schrödinger equation for each individual electron's motion. This greatly simplifies what would otherwise be an intractable, prohibitively expensive computational task. Using not . . .

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