42 citations · 139 across the 6 of their papers we have counts for
6 papers
Herman-Kluk propagator is free from zero-point energy leakage
Max Buchholz, Erika Fallacara, Fabian Gottwald +3
Semiclassical techniques constitute a promising route to approximate quantum dynamics based on classical trajectories starting from a quantum-mechanically correct distribution. One…
On Computing Spectral Densities from Classical, Semiclassical and Quantum Simulations
Fabian Gottwald, Sergei D. Ivanov, Oliver Kühn
The Caldeira-Leggett model provides a compact characterization of a thermal environment in terms of a spectral density function. This simplicity has led to a variety of numerically…
Semiclassical Propagation: Hilbert Space vs. Wigner Representation
Fabian Gottwald, Sergei D. Ivanov
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…
Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials
Fabian Gottwald, Sergei D. Ivanov, Oliver Kühn
The Caldeira-Leggett (CL) model, which describes a system bi-linearly coupled to a harmonic bath, has enjoyed popularity in condensed phase spectroscopy owing to its utmost simplic…
Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations
Fabian Gottwald, Sven Karsten, Sergei D. Ivanov +1
Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can…
On the Applicability of the Caldeira-Leggett Model to Condensed Phase Vibrational Spectroscopy
Sergei D. Ivanov, Fabian Gottwald, Oliver Kühn
Formulating a rigorous system-bath partitioning approach remains an open issue. In this context the famous Caldeira-Leggett model that enables quantum and classical treatment of Br…