3 papers
physics.chem-ph2026
Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
Yang Shen, Yichen Fan, Weitao Yang
Recent advances in occupancy extrapolation (OE) show that potential of orbital-occupation based energy functions can describe electronic excitations. Here, the OE method in the par…
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-ph2026
olLOSC: Unified and efficient density functional approximation to correct delocalization error in molecules and periodic materials
Yichen Fan, Jacob Z. Williams, Weitao Yang
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used dens…