Implements TDDFT-ris with density fitting and approximate Z-vector for fast excited-state gradients and nonadiabatic couplings in FSSH dynamics, claiming negligible errors and high efficiency for medium-sized systems.
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2026 1verdicts
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TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
Implements TDDFT-ris with density fitting and approximate Z-vector for fast excited-state gradients and nonadiabatic couplings in FSSH dynamics, claiming negligible errors and high efficiency for medium-sized systems.