2 papers
physics.chem-ph2026
PyGSC: A Python tool for correcting Kohn-Sham orbital energies by mitigating the delocalization error of density functional approximations
Zipeng An, Xiaolong Yang, Xiao Zheng +1
Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and qua…
physics.chem-ph2025
Mitigating error cancellation in density functional approximations via machine learning correction
Zipeng An, JingChun Wang, Yapeng Zhang +5
The integration of machine learning (ML) with density functional theory has emerged as a promising strategy to enhance the accuracy of density functional methods. While practical i…