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Sampling strategies for expectation values within the Herman--Kluk approximation
Fabian Kröninger, Caroline Lasser, Jiri J. L. Vanicek
When computing quantum-mechanical observables, the ``curse of dimensionality'' limits the naive approach that uses the quantum-mechanical wavefunction. The semiclassical Herman--Kl…
Regularized dynamical parametric approximation
Michael Feischl, Caroline Lasser, Christian Lubich +1
This paper studies the numerical approximation of evolution equations by nonlinear parametrizations $u(t)=Φ(\param(t))$ with time-dependent parameters $\param(t)$, which are to be…
FSSH-2: Fewest Switches Surface Hopping with robust switching probability
Leonardo Araujo, Caroline Lasser, Burkhard Schmidt
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformu…