Berlin 2014 – wissenschaftliches Programm
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Q: Fachverband Quantenoptik und Photonik
Q 24: Precision spectroscopy of atoms and ions III (with A)
Q 24.7: Vortrag
Dienstag, 18. März 2014, 15:30–15:45, BEBEL SR140/142
Spin effects and the Pauli principle in semiclassical electron dynamics — Frank Großmann1, •Max Buchholz1, Eli Pollak2, and Mathias Nest3 — 1Institut für Theoretische Physik, Technische Universität Dresden, 01062 Dresden, Germany — 2Chemical Physics Department, Weizmann Institute of Science, 76100, Rehovoth, Israel — 3Theoretische Chemie, TU München, Lichtenbergstr. 4, 85747 Garching, Germany
We investigate the scattering of two electrons with different semiclassical methods, most importantly Heller's Thawed Gaussian Wavepacket Dynamics [1] and the Herman-Kluk propagator [2].
It has already been shown that fermionic dynamics can be treated semiclassically by including repulsive Pauli potentials or by using antisymmetric trial states [3]. In contrast, we only take initial states with the correct symmetry and unmodified potentials. Propagating either symmetrized or antisymmetrized initial state, we compare the time evolution of the distance between the electrons both from full quantum as well as from semiclassical calculations. The objective is to find out whether the Pauli principle is obeyed by the dynamics under these standard semiclassical propagators, i.e. the fact that two electrons with parallel spins must be in orthogonal states.
[1] E. J. Heller, J. Chem. Phys. 62, 1544 (1975)
[2] M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984)
[3] H. Feldmeier, J. Schnack, Rev. Mod. Phys. 72, 655 (2000)