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MO: Fachverband Molekülphysik

MO 22: Theorie: Moleküldynamik

MO 22.2: Talk

Thursday, March 5, 2009, 15:30–15:45, VMP 6 HS-G

Treatment of systems coupled to a bath within a semiclassical hybrid approach — •Christoph-Marian Goletz and Frank Großmann — TU Dresden

Semiclassical methods in initial value representation are widely used in molecular and atomic physics since they are suitable to treat systems with several degrees of freedom with an acceptable memory effort in contrast to full quantum mechanical methods.

The semiclassical hybrid method [1] in addition combines the very small computational effort of the single-trajectory Thawed Gaussian method according to Heller and the very good accuracy of the multi-trajectory approach going back to Herman and Kluk. We present a first application of this approach to a molecular system embedded in a bath based on the Caldeira-Leggett model (e.g. [2]). We show that the hybrid method is applicable for the investigation of coherence properties of such a system.

[1] F. Grossmann, J. Chem. Phys., 125, p. 014111, 2006

[1] H. Wang et. al., J. Chem. Phys., 114, p. 2562, 2001