most citedTDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics

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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…