PerspectiveChemistry

A conundrum for density functional theory

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Science  06 Jan 2017:
Vol. 355, Issue 6320, pp. 28-29
DOI: 10.1126/science.aal3442

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Summary

Computational modeling of molecules and materials is now an essential part of the scientific endeavor in chemistry, physics, and biology. A widely used methods is density functional theory (DFT), which provides energies and electron densities of molecular systems in a computationally tractable manner. However, as Medvedev et al. show on page 49 of this issue (1), recent developments in DFT have improved the energies while not always concurrently improving the electron densities, suggesting a departure from the theoretical principles underlying DFT.