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A unified viewpoint on the van Vleck and Herman-Kluk propagators in Hilbert space and their recently developed counterparts in Wigner representation is presented. It is shown that the numerical protocol for the Herman-Kluk propagator, which…
When the semiclassical Herman-Kluk propagator is used for evaluating quantum-mechanical observables or time-correlation functions, the initial conditions for the guiding trajectories are typically sampled from the Husimi density. Here, we…
We present a complete derivation of the semiclassical limit of the coherent state propagator in one dimension, starting from path integrals in phase space. We show that the arbitrariness in the path integral representation, which follows…
Using phase-space complexification, an Initial Value Representation (IVR) for the semiclassical propagator in position space is obtained as a composition of inverse Segal-Bargmann (S-B) transforms of the semiclassical coherent state…
We numerically compare the semiclassical ``frozen Gaussian'' Herman-Kluk propagator [Chem. Phys. 91, 27 (1984)] and the ``thawed Gaussian'' propagator put forward recently by Baranger et al. [J. Phys. A 34, 7227 (2001)] by studying the…
A class of Fourier Integral Operators which converge to the unitary group of the Schroedinger equation in semiclassical limit $\eps\to 0$ is constructed. The convergence is in the uniform operator norm and allows for an error bound of order…
When computing quantum-mechanical observables, the ``curse of dimensionality'' limits the naive approach that uses the quantum-mechanical wavefunction. The semiclassical Herman--Kluk propagator mitigates this curse by employing a grid-free…
Based on the integral representation of the semiclassical propagator of Herman and Kluk (HK), and in the limit of high temperatures, we formulate a hybrid expression for the correlation function of infrared spectroscopy. This is achieved by…
Time-resolved electronic spectra can be obtained as the Fourier transform of a special type of time correlation function known as fidelity amplitude, which, in turn, can be evaluated approximately and efficiently with the dephasing…
Recent experimental progress using ultracold gases in optical lattices necessitates a quantitative theoretical description for a significant number of bosons. In the present paper, we investigate if time-dependent semiclassical initial…
In this paper, we focus on numerical approximations of Piecewise Diffusion Markov Processes (PDifMPs), particularly when the explicit flow maps are unavailable. Our approach is based on the thinning method for modelling the jump mechanism…
A numerical scheme for approximating the nonlinear filtering density is introduced and its convergence rate is established, theoretically under a parabolic H\"{o}rmander condition, and empirically in numerical examples. In a prediction…
In this paper we deal with diffusive relaxation limits of nonlinear systems of Euler type modeling chemotactic movement of cells toward Keller--Segel type systems. The approximating systems are either hyperbolic--parabolic or…
We present a comprehensive study of semiclassical phase-space propagation in the Wigner representation, emphasizing numerical applications, in particular as an initial-value representation. Two semiclassical approximation schemes are…
In this paper we reconsider the notion of an optimal effective Hamiltonian for the semiclassical propagation of the Wigner distribution in phase space. An explicit expression for the optimal effective Hamiltonian is obtained in the short…
We consider a semiclassical approximation for the time evolution of an originally gaussian wave packet in terms of complex trajectories. We also derive additional approximations replacing the complex trajectories by real ones. These yield…
In this brief, we discuss the implementation of a third order semi-implicit differentiator as a complement of the recent work by the author that proposes an interconnected semi-implicit Euler double differentiators algorithm through Taylor…
The finite cell method is a highly flexible discretization technique for numerical analysis on domains with complex geometries. By using a non-boundary conforming computational domain that can be easily meshed, automatized computations on a…
We assess the suitability of quantum and semiclassical initial value representations, exemplified by the coupled coherent states (CCS) method and the Herman Kluk (HK) propagator, respectively, for modeling the dynamics of an electronic wave…
We study the out-of-equilibrium dynamics of ultracold bosons in a double- and triple-well potential within the Bose-Hubbard model by means of the semiclassical Herman-Kluk propagator and compare the results to the frequently applied…