# Density functional theory is straying from the path toward the exact functional

@article{Medvedev2017DensityFT, title={Density functional theory is straying from the path toward the exact functional}, author={Michael G. Medvedev and Ivan S. Bushmarinov and Jianwei Sun and John P. Perdew and Konstantin A. Lyssenko}, journal={Science}, year={2017}, volume={355}, pages={49 - 52} }

Whither the density in DFT calculations? The continuing development of density functional theory (DFT) has greatly expanded the size and complexity of molecules amenable to computationally tractable simulation. The conventional metric of success for new functionals has been the accuracy of their calculated energies. Medvedev et al. examined how well these functionals calculate electron density across a series of neutral and cationic atoms (see the Perspective by Hammes-Schiffer). Although…

## 578 Citations

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