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physics.comp-ph2020
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…
physics.comp-ph2018
Quantifying Density Errors in DFT
Eunji Sim, Suhwan Song, Kieron Burke
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However the energy functional itself provides a…