7 papers
Eliminating Delocalization Error through Localized Orbital Scaling Correction with Orbital Relaxation from Linear Response
Yichen Fan, Jincheng Yu, Jiayi Du +1
Despite the great success that Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional ap…
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…
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…
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…
LibppRPA: An Open-Source Library for Particle-Particle Random Phase Approximation
Jincheng Yu, Jiachen Li, Chaoqun Zhang +2
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppR…
Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
Jacob Z. Williams, Weitao Yang
Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy…