39 citations · 59 across the 5 of their papers we have counts for
5 papers
Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening
Jincheng Yu, Yuncai Mei, Zehua Chen +1
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important i…
LibSC: Library for Scaling Correction Methods in Density Functional Theory
Yuncai Mei, Jincheng Yu, Zehua Chen +2
In recent years, a series of scaling correction (SC) methods have been developed in the Yang laboratory to reduce and eliminate the delocalization error, which is an intrinsic and…
Self-consistent calculation of localized orbital scaling correction for correct electron densities and energy level alignment in density functional theory
Yuncai Mei, Zehua Chen, Weitao Yang
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conv…
Charge Transfer Excitation Energies From Ground State Density Functional Theory Calculations
Yuncai Mei, Weitao Yang
Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its e…
Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations
Yuncai Mei, Chen Li, Neil Qiang Su +1
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO…