NATPS applies time-reversible MASH dynamics within the transition path sampling framework to efficiently generate ensembles of nonadiabatic reactive trajectories on a model system of coupled potential energy surfaces.
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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.
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.
citing papers explorer
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NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics
NATPS applies time-reversible MASH dynamics within the transition path sampling framework to efficiently generate ensembles of nonadiabatic reactive trajectories on a model system of coupled potential energy surfaces.
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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.
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Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.