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physics.chem-ph2026
Spin-Consistency Constraints in Noncollinear Tensor TDA
Wenxian Qin, Tai Wang, Yue Yu +3
TDDFT for open-shell systems, whether spin-conserving or spin-flip, has long suffered from spin contamination. This problem arises because the single-excitation space built upon a…
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…