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.
Vale Cofer-Shabica, Zeyu Zhou, Vishikh Athavale, Gregory Medders, Maximilian F
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
citation-role summary
background 1
citation-polarity summary
fields
physics.chem-ph 1years
2026 1verdicts
UNVERDICTED 1roles
background 1polarities
background 1representative citing papers
citing papers explorer
-
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.