42 citations · 175 across the 10 of their papers we have counts for
10 papers
Simulating vibronic spectra via Matsubara dynamics: coping with the sign problem
Sven Karsten, Sergei D. Ivanov, Sergey I. Bokarev +1
Measuring the vibronic spectrum probes dynamical processes in molecular systems. When interpreted via suitable theoretical tools, the experimental data provides comprehensive infor…
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…
Quasi-classical approaches to vibronic spectra revisited
Sven Karsten, Sergei D. Ivanov, Sergey I. Bokarev +1
The framework to approach quasi-classical dynamics in the electronic ground state is well established and is based on the Kubo-transformed time correlation function (TCF), being th…
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…
A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy
Sven Karsten, Sergey I. Bokarev, Saadullah G. Aziz +2
Modern X-ray spectroscopy has proven itself as a robust tool for probing the electronic structure of atoms in complex environments. Despite working on energy scales that are much l…