34 citations · 35 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2026★ 1 cited
TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
Cheng Fan, Zhichen Pu, Zehao Zhou +3
The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PyS…
quant-ph2021★ 34 cited
Non-collinear density functional theory
Zhichen Pu, Hao Li, Qiming Sun +6
An approach to generalize any kind of collinear functionals in density functional theory to non-collinear functionals is proposed. This approach, for the very first time, satisfies…