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physics.chem-ph2025
Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
Chen Li, Ryan Requist, E. K. U. Gross
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the…
physics.chem-ph2018
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…
physics.chem-ph2017★ 164 cited
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…