Semiclassical dynamics
People
Project coordinator: Sergei Ivanov
Co-worker: Fabian Gottwald
Project description
The semiclassical techniques constitute an indispensable element in the repertoire of quantum mechanical methods, ever since van Vleck proposed a semiclassical propagator in 1928. The entire quantum mechanics is recast in terms of phase-space quasi-probability density distribution, the Wigner function, which constitutes a one-to-one representation of the density operator, including coherences. Currently, the Wigner model or linearized semiclassical initial-value representation (LSC-IVR), in which the truly quantum mechanical initial state is propagated by means of classical molecular dynamics. In this way, static quantum effects already present in the initial state are reproduced correctly, while truly dynamical quantum effects that arise during the time evolution remain outside reach. Major progress could be achieved through the insight that even quantum coherences can in fact be time-evolved faithfully if the propagation is not based on single but on pairs of classical trajectories. Developing the latter approach on the basis of ensemble averages is the main goal here.
Publications
Sampling the Wigner Function for Semiclassical Initial Value Representation Methods
Semiclassical Propagation: Hilbert Space vs. Wigner Representation
arXiv: arXiv:1704.00477 [physics.chem-phys]
Financing
DFG Grant IV 171/2-1