Mainz 2017 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 6: Theory of Molecular Dynamics
MO 6.4: Vortrag
Dienstag, 7. März 2017, 12:00–12:15, N 25
Current density calculation using quantum hydrodynamics approach — •Tamadur AlBaraghtheh, Klaus Renziehausen, and Ingo Barth — Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Saale), Germany
The inability of the Born-Oppenheimer approximation (BO) to predict accurately electron current densities for dynamics of molecular vibronic wave packets in a single electronic
state is a well-known problem [1]. These electron current densities vanish incorrectly within the BO approximation. However, the electron current density is one of the important quantities that characterize the electron motion. Quantum hydrodynamics (QHD) approach has turned out to be the most convenient approach to overcome the BO failure. This approach provides a way to calculate non-zero electron current densities. In this work, one free particle described by a Gaussian wavepacket is used as a test system for the calculation of the current density and other quantities. Our QHD approach to calculate these quantities is to solve the Ehrenfest equation of motion numerically using modern numerical methods, based on computational fluid dynamics (CFD) [2]. The numerical results of different quantities of the system show good agreement with corresponding analytic results. Moreover, we plan to calculate the electron current density of the vibrating H2+ molecule in a single electronic BO state.
I. Barth et al., Chem. Phys. Lett. 481, 118 (2009)
R. J. Leveque, Finite Volume Methods for Hyperbolic Problems, Cambridge University Press, Cambridge (2004)