16 citations · 40 across the 6 of their papers we have counts for
3 papers · 1 filter
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…
Density sensitivity of empirical functionals
Suhwan Song, Stefan Vuckovic, Eunji Sim +1
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but den…
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…