29 citations · 36 across the 4 of their papers we have counts for
4 papers
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…
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…
KS-pies: Kohn-Sham Inversion Toolkit
Seungsoo Nam, Ryan J. McCarty, Hansol Park +1
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating function…
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…