Refined approach to cellularization: Going from Heller’s thawed Gaussian approximation to Herman–Kluk’s initial value representation

We present a refined cellularization (Filinov filtering) scheme for the semiclassical Herman-Kluk propagator, which employs the inverse Weierstrass transform and optimal scaling of the cell size with the number of cells and was previously used only in the context of the dephasing representation. In the new methodology, the sampling density for the cell centers correlates with the cell size, allowing for an effective sampling of the phase space covered by the initial state of the system. The main advantage of the presented approach is that, unlike the standard cellularization, it converges to the original Herman-Kluk result in the limit of an infinite number of trajectories and to the thawed Gaussian approximation when a single trajectory is used. We illustrate the performance of the refined cellularization scheme by calculating autocorrelation functions and spectra of both integrable and chaotic model systems.