29 citations · 36 across the 4 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-ph2021★ 1 cited
Explaining and Fixing DFT Failures for Torsional Barriers
Seungsoo Nam, Eunbyol Cho, Kieron Burke +1
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a…
physics.chem-ph2020★ 3 cited
Measuring density-driven errors using Kohn-Sham inversion
Seungsoo Nam, Suhwan Song, Eunji Sim +1
Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of seve…