Derives nuclear-velocity phases and corrections to PAW pseudo-potential Hamiltonians enabling Galilean-invariant non-adiabatic Ehrenfest dynamics.
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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.
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Non-adiabatic Ehrenfest dynamics with norm-conserving and ultra-soft pseudo-potentials with nuclear velocity corrections on the atomic orbitals within the Projector Augmented Wave Method framework
Derives nuclear-velocity phases and corrections to PAW pseudo-potential Hamiltonians enabling Galilean-invariant non-adiabatic Ehrenfest dynamics.
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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.