Stuttgart 2012 – scientific programme
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MO: Fachverband Molekülphysik
MO 18: Molecular Dynamics
MO 18.7: Talk
Thursday, March 15, 2012, 15:45–16:00, V38.02
(contribution withdrawn)Semiclassical Wigner propagation as a numerical tool in molecular dynamics — •Sergei D. Ivanov1,2, Thomas Dittrich3, and Dominik Marx1 — 1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Bochum, Germany — 2Present address: Quantum Dynamics Group, Institut für Physik, Universität Rostock, Rostock, Germany — 3Departamento de Física, Universidad Nacional de Colombia, Bogotá D.C., Colombia
The Wigner function constitutes a one-to-one representation of the quantum mechanical density operator, including coherences. The state-of-the-art methods based on LSC-IVR readily reproduce static quantum effects already present in the initial state, whereas truly dynamical quantum effects that arise during the time evolution in the presence of nonlinear potentials remain outside reach. Major progress could be achieved through the insight that even quantum coherences can be time-evolved faithfully if the propagation is not based on single but on pairs of classical trajectories [1]. Here, we attempt to make an important step ahead towards employing semiclassical Wigner propagation in the molecular dynamics framework; that is to recast the successful grid-based formulation in [2,3] well-suited for low-dimensional problems, into a grid-free representation where all relevant dynamical quantities are evaluated directly as averages over trajectory ensembles.
[1] P. P. de M. Rios and A. M. Ozorio de Almeida., J. Phys. A: Math. Gen., 35:2609, 2002. [2] T. Dittrich and L. A. Pachón., Phys. Rev. Lett., 102:150401, 2009. [3] T. Dittrich, E. Gómez, and L. A. Pachón., J. Chem. Phys., 132:214102, 2010