126 citations · 129 across the 2 of their papers we have counts for
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physics.chem-ph2023★ 3 cited
DC-DFT for Open Shells: How to Deal with Spin Contamination
Hayoung Yu, Suhwan Song, Seungsoo Nam +2
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densit…
physics.chem-ph2016★ 126 cited
The Importance of being consistent
Adam Wasserman, Jonathan Nafziger, Kaili Jiang +3
We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generaliz…