164 citations · 198 across the 4 of their papers we have counts for
4 papers
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…
Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations
Chen Li, Xiao Zheng, Neil Qiang Su +1
The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a un…
Time-dependent density-functional theory for real-time electronic dynamics on material surfaces
Rulin Wang, Dong Hou, Xiao Zheng
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional m…
Existence of A Rigorous Density-Functional Theory for Open Electronic Systems
Xiao Zheng, Fan Wang, GuanHua Chen
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous…